------- LaFeAsO.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55103E+00 :EFG001: EFG = 0.82344 *10**21 V / m**2 V20 TOT/SRF= 0.71312 -0.03493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41172 0.00000 0.00000 -0.41172 0.00000 0.00000 0.00000 -0.41172 0.00000 0.00000 -0.41172 0.00000 0.00000 0.00000 0.82344 0.00000 0.00000 0.82344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86949 *10**21 V / m**2 V20 TOT/SRF= -1.61903 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93475 0.00000 0.00000 0.93475 0.00000 0.00000 0.00000 0.93475 0.00000 0.00000 0.93475 0.00000 0.00000 0.00000 -1.86949 0.00000 0.00000 -1.86949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63942E+00 :EFG003: EFG = 1.08032 *10**21 V / m**2 V20 TOT/SRF= 0.93558 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54016 0.00000 0.00000 -0.54016 0.00000 0.00000 0.00000 -0.54016 0.00000 0.00000 -0.54016 0.00000 0.00000 0.00000 1.08032 0.00000 0.00000 1.08032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90108E-01 :EFG004: EFG = 3.51213 *10**21 V / m**2 V20 TOT/SRF= 3.04159 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75606 0.00000 0.00000 -1.75606 0.00000 0.00000 0.00000 -1.75606 0.00000 0.00000 -1.75606 0.00000 0.00000 0.00000 3.51213 0.00000 0.00000 3.51213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.291 0.000 0.000 741.291 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.060 0.000 0.000 886.060 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653889E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653889E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214637E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214637E-02 :DEN : DENSITY INTEGRALS = -19163.491035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19840 -0.29082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63589 0.19840 -0.83429 v5,v5c,v5x -1.05108 -0.29082 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96927 -0.63479 v5,v5c,v5x 0.33449 0.96927 -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: -3.3465530 -3.3465530 -3.3424483 -3.3424483 -3.3366627 :EIG00006: -3.3357908 -1.9687295 -1.9684871 -1.9679351 -1.9679351 :EIG00011: -1.9678778 -1.9678778 -1.9677372 -1.9677173 -1.9669044 :EIG00016: -1.9668588 -1.7311812 -1.7145134 -0.7940551 -0.6959375 :EIG00021: -0.5449610 -0.5449610 -0.5185757 -0.5099015 -0.5099015 :EIG00026: -0.4255122 -0.2544412 -0.1729117 0.2470200 0.2826366 :EIG00031: 0.2863975 0.3041764 0.3041764 0.3379388 0.3379388 :EIG00036: 0.3433030 0.3930352 0.4133967 0.4133967 0.4140064 :EIG00041: 0.4140064 0.4906580 0.5284193 0.5297150 0.5563200 :EIG00046: 0.5563200 0.5709549 0.6799841 0.7545599 0.7545599 :EIG00051: 0.7582390 0.7835338 0.8347840 0.8348251 0.8365542 :EIG00056: 0.8483284 0.8483284 0.8573033 0.8573033 0.8591376 :EIG00061: 0.8624026 0.8670479 0.8670479 0.8744253 0.8829761 :EIG00066: 0.8829761 0.9004055 0.9363020 0.9633842 0.9931793 :EIG00071: 1.0109016 1.0596303 1.0800819 1.0869766 1.0869766 :EIG00076: 1.1078021 1.1078021 1.1831113 1.2508811 1.2508811 :EIG00081: 1.2675024 1.3574349 1.4378846 1.4617510 1.4617510 :EIG00086: 1.5266689 1.5312885 1.5703730 1.5763761 1.5763761 :EIG00091: 1.6788894 1.6788894 1.6923402 1.7608406 1.8688015 :EIG00096: 1.9084655 1.9084655 1.9482696 1.9675875 1.9675875 :EIG00101: 1.9687153 1.9910911 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369853 0.421779 2.00000000 :BAN00039: 39 0.378448 0.440147 2.00000000 :BAN00040: 40 0.401580 0.441836 2.00000000 :BAN00041: 41 0.414006 0.458884 2.00000000 :BAN00042: 42 0.441074 0.495067 2.00000000 :BAN00043: 43 0.451767 0.528422 2.00000000 :BAN00044: 44 0.460495 0.547240 1.98149612 :BAN00045: 45 0.495052 0.557849 1.93355612 :BAN00046: 46 0.497114 0.557849 1.90541499 :BAN00047: 47 0.515075 0.658047 0.09573007 :BAN00048: 48 0.518467 0.681940 0.08380270 :BAN00049: 49 0.594127 0.754560 0.00000000 :BAN00050: 50 0.594590 0.754560 0.00000000 :BAN00051: 51 0.744063 0.835590 0.00000000 :BAN00052: 52 0.783534 0.836885 0.00000000 :BAN00053: 53 0.822363 0.842258 0.00000000 Energy to separate low and high energystates: 0.16790 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04096 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63601 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3945 6.4254 6.1828 0.0261 2.1203 4.3051 0.0000 1.2622 1.2559 1.1984 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3035 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3073 0.3818 0.3633 0.3977 6.1106 0.4833 0.0200 0.4241 :VZZ001: EFG INSIDE SPHERE 1 = 1.849638 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.831510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.608510.0169 0.0101 0.5407 1.0678 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6824 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.3942 1.5957 0.3970 0.0560 0.4699 0.0097 0.4779 :VZZ002: EFG INSIDE SPHERE 2 = -1.568516 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4968 0.0451 0.0128 1.4810 3.0158 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3750 4.3262 0.3055 0.0153 0.3537 0.0039 0.3381 :VZZ003: EFG INSIDE SPHERE 3 = 1.250764 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.500769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0457 0.3846 0.1636 1.6796 3.3662 0.0000 0.0454 0.0510 0.0955 0.1926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2741 0.3288 0.3647 0.3267 0.1575 0.3561 :VZZ004: EFG INSIDE SPHERE 4 = 3.722358 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.786677853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241745070 Ry :2S 001: 2S -59.165472712 Ry :2PP001: 2P* -50.867724380 Ry :2P 001: 2P -49.950298573 Ry :3S 001: 3S -5.835353320 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.784 0.000 0.000 -581.784 :1S 002: 1S -860.072685545 Ry :2S 002: 2S -108.205058453 Ry :2PP002: 2P* -96.561620196 Ry :2P 002: 2P -93.874334946 Ry :3S 002: 3S -12.961901942 Ry :3PP002: 3P* -9.050860505 Ry :3P 002: 3P -8.681809428 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545063681 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.694 0.000 0.000 -764.694 :1S 004: 1S -2844.675451555 Ry :2S 004: 2S -451.659617177 Ry :2PP004: 2P* -425.873926075 Ry :2P 004: 2P -395.508572972 Ry :3S 004: 3S -95.664409528 Ry :3PP004: 3P* -84.798453078 Ry :3P 004: 3P -78.879964202 Ry :3DD004: 3D* -59.858135303 Ry :3D 004: 3D -58.591975495 Ry :4S 004: 4S -18.370268343 Ry :4PP004: 4P* -14.373458552 Ry :4P 004: 4P -13.115695353 Ry :4DD004: 4D* -6.567276392 Ry :4D 004: 4D -6.349161118 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860942 0.000000 14883.109962 14888.970904 :RTO002: 2 39.247713 0.000000 34991.570417 35030.818131 :RTO003: 3 15.200843 0.000000 304.050019 319.250862 :RTO004: 4 321.201570 0.000000 350518.815454 350840.017024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4202833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0347957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8307492 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4219043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4982581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262635 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213302 :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 = 0.0085160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004424 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012417 :DIS : CHARGE DISTANCE ( 0.0085160 for atom 1 spin 1) 0.0035912 :BIG check (qbig,qrms,qtot) 0.284D-02 0.338D-02 0.359D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0023644 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0032382 :REDuction and DMIX in Broyd: 1.0928 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213446 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.507 0.000 0.000 159.507 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 0.000 159.507 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 159.507000000 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 -------- --------- :ITE492:492. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55083E+00 :EFG001: EFG = 0.84744 *10**21 V / m**2 V20 TOT/SRF= 0.73390 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42372 0.00000 0.00000 -0.42372 0.00000 0.00000 0.00000 -0.42372 0.00000 0.00000 -0.42372 0.00000 0.00000 0.00000 0.84744 0.00000 0.00000 0.84744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.86285 *10**21 V / m**2 V20 TOT/SRF= -1.61328 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93143 0.00000 0.00000 0.93143 0.00000 0.00000 0.00000 0.93143 0.00000 0.00000 0.93143 0.00000 0.00000 0.00000 -1.86285 0.00000 0.00000 -1.86285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08135 *10**21 V / m**2 V20 TOT/SRF= 0.93648 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54068 0.00000 0.00000 -0.54068 0.00000 0.00000 0.00000 -0.54068 0.00000 0.00000 -0.54068 0.00000 0.00000 0.00000 1.08135 0.00000 0.00000 1.08135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.51777 *10**21 V / m**2 V20 TOT/SRF= 3.04648 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75889 0.00000 0.00000 -1.75889 0.00000 0.00000 0.00000 -1.75889 0.00000 0.00000 -1.75889 0.00000 0.00000 0.00000 3.51777 0.00000 0.00000 3.51777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.722 0.000 0.000 743.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.243 0.000 0.000 884.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553713E-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 0.4214613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214613E-02 :DEN : DENSITY INTEGRALS = -19163.495782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05129 -0.29104 -0.76026 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63479 v5,v5c,v5x 0.33449 0.96929 -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: -3.3467726 -3.3467726 -3.3426681 -3.3426681 -3.3369871 :EIG00006: -3.3361153 -1.9687282 -1.9684858 -1.9679357 -1.9679357 :EIG00011: -1.9678785 -1.9678785 -1.9677355 -1.9677155 -1.9669059 :EIG00016: -1.9668602 -1.7310660 -1.7143995 -0.7939298 -0.6957978 :EIG00021: -0.5448436 -0.5448436 -0.5184810 -0.5097860 -0.5097860 :EIG00026: -0.4254181 -0.2545155 -0.1729654 0.2470737 0.2825383 :EIG00031: 0.2865270 0.3042966 0.3042966 0.3377930 0.3377930 :EIG00036: 0.3432309 0.3928345 0.4132589 0.4132589 0.4141017 :EIG00041: 0.4141017 0.4904096 0.5282112 0.5295315 0.5561176 :EIG00046: 0.5561176 0.5707501 0.6799856 0.7544606 0.7544606 :EIG00051: 0.7582506 0.7836015 0.8346736 0.8349581 0.8365417 :EIG00056: 0.8484555 0.8484555 0.8574157 0.8574157 0.8592572 :EIG00061: 0.8624843 0.8671636 0.8671636 0.8745414 0.8831034 :EIG00066: 0.8831034 0.9005083 0.9363662 0.9634681 0.9932226 :EIG00071: 1.0110126 1.0595843 1.0801267 1.0869815 1.0869815 :EIG00076: 1.1078454 1.1078454 1.1831455 1.2509011 1.2509011 :EIG00081: 1.2675243 1.3574174 1.4378587 1.4617586 1.4617586 :EIG00086: 1.5265804 1.5313399 1.5703129 1.5763207 1.5763207 :EIG00091: 1.6789425 1.6789425 1.6922285 1.7608251 1.8687781 :EIG00096: 1.9084340 1.9084340 1.9482964 1.9675963 1.9675963 :EIG00101: 1.9687395 1.9911241 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369769 0.421890 2.00000000 :BAN00039: 39 0.378444 0.439937 2.00000000 :BAN00040: 40 0.401688 0.441618 2.00000000 :BAN00041: 41 0.414102 0.458669 2.00000000 :BAN00042: 42 0.440865 0.494814 2.00000000 :BAN00043: 43 0.451617 0.528214 2.00000000 :BAN00044: 44 0.460459 0.547091 1.98152720 :BAN00045: 45 0.494831 0.557654 1.93373255 :BAN00046: 46 0.496899 0.557654 1.90547133 :BAN00047: 47 0.514926 0.657944 0.09565224 :BAN00048: 48 0.518263 0.681924 0.08361669 :BAN00049: 49 0.593911 0.754461 0.00000000 :BAN00050: 50 0.594374 0.754461 0.00000000 :BAN00051: 51 0.743975 0.835700 0.00000000 :BAN00052: 52 0.783602 0.837013 0.00000000 :BAN00053: 53 0.822444 0.842381 0.00000000 Energy to separate low and high energystates: 0.16781 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04078 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3946 6.4255 6.1844 0.0261 2.1203 4.3052 0.0000 1.2627 1.2559 1.1983 2.4675 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3037 0.0723 -0.2228 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: 0.3073 0.3817 0.3633 0.3977 6.1121 0.4831 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.816050 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.831096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.608110.0169 0.0101 0.5406 1.0676 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.3941 1.5953 0.3970 0.0560 0.4697 0.0097 0.4778 :VZZ002: EFG INSIDE SPHERE 2 = -1.561638 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421712 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4966 0.0451 0.0128 1.4809 3.0157 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3749 4.3260 0.3056 0.0153 0.3537 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.251389 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.500515 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0456 0.3845 0.1635 1.6795 3.3661 0.0000 0.0454 0.0510 0.0955 0.1926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2741 0.3288 0.3647 0.3266 0.1574 0.3560 :VZZ004: EFG INSIDE SPHERE 4 = 3.725296 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.790292332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241969499 Ry :2S 001: 2S -59.165704457 Ry :2PP001: 2P* -50.867954674 Ry :2P 001: 2P -49.950529001 Ry :3S 001: 3S -5.835608461 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.999 0.000 0.000 -582.999 :1S 002: 1S -860.072662482 Ry :2S 002: 2S -108.205043945 Ry :2PP002: 2P* -96.561604412 Ry :2P 002: 2P -93.874319331 Ry :3S 002: 3S -12.961899191 Ry :3PP002: 3P* -9.050858035 Ry :3P 002: 3P -8.681807239 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544912155 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 -2844.675308747 Ry :2S 004: 2S -451.659475352 Ry :2PP004: 2P* -425.873784043 Ry :2P 004: 2P -395.508431014 Ry :3S 004: 3S -95.664269990 Ry :3PP004: 3P* -84.798313408 Ry :3P 004: 3P -78.879824707 Ry :3DD004: 3D* -59.857995418 Ry :3D 004: 3D -58.591835663 Ry :4S 004: 4S -18.370135519 Ry :4PP004: 4P* -14.373326152 Ry :4P 004: 4P -13.115563496 Ry :4DD004: 4D* -6.567145780 Ry :4D 004: 4D -6.349030703 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.862184 0.000000 14883.109656 14888.971840 :RTO002: 2 39.247553 0.000000 34991.569942 35030.817495 :RTO003: 3 15.200726 0.000000 304.050009 319.250735 :RTO004: 4 321.199278 0.000000 350518.814573 350840.013851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4186564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0364691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8303353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217122 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4980041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213446 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010309 :DIS : CHARGE DISTANCE ( 0.0079506 for atom 1 spin 1) 0.0032372 :BIG check (qbig,qrms,qtot) 0.265D-02 0.312D-02 0.324D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10665 DISTAN 0.0022569 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0031239 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9596 Expected 1.0000 Next 0.9571 All 0.9640 :INFO : Bounds 0.259D-01 0.200D+00 0.104D+00 0.259D-01 :DIRM : MEMORY 1/8 RESCALE 3.860 RED 0.960 PRED 1.000 NEXT 0.957 :INFO : DMIXM and Projections 0.259D-01 0.957D+00 :DIRP : |BROYD|= 0.309D-02 |PRATT|= 0.875D-03 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.351D-02 ANGLE= 0.2 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479797 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.723 0.000 0.000 160.723 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.050 0.000 0.000 121.050 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.723 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.050 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.050000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55023E+00 :EFG001: EFG = 0.93007 *10**21 V / m**2 V20 TOT/SRF= 0.80547 -0.03499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46504 0.00000 0.00000 -0.46504 0.00000 0.00000 0.00000 -0.46504 0.00000 0.00000 -0.46504 0.00000 0.00000 0.00000 0.93007 0.00000 0.00000 0.93007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34415E+00 :EFG002: EFG = -1.83847 *10**21 V / m**2 V20 TOT/SRF= -1.59216 -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 0.91923 0.00000 0.00000 0.91923 0.00000 0.00000 0.00000 0.91923 0.00000 0.00000 0.91923 0.00000 0.00000 0.00000 -1.83847 0.00000 0.00000 -1.83847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63993E+00 :EFG003: EFG = 1.08508 *10**21 V / m**2 V20 TOT/SRF= 0.93971 -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 -0.54254 0.00000 0.00000 -0.54254 0.00000 0.00000 0.00000 -0.54254 0.00000 0.00000 -0.54254 0.00000 0.00000 0.00000 1.08508 0.00000 0.00000 1.08508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90508E-01 :EFG004: EFG = 3.53818 *10**21 V / m**2 V20 TOT/SRF= 3.06416 0.01255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76909 0.00000 0.00000 -1.76909 0.00000 0.00000 0.00000 -1.76909 0.00000 0.00000 -1.76909 0.00000 0.00000 0.00000 3.53818 0.00000 0.00000 3.53818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 750.530 0.000 0.000 750.530 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 879.295 0.000 0.000 879.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556096E-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 0.4214504E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214504E-02 :DEN : DENSITY INTEGRALS = -19163.518525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19893 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63536 0.19893 -0.83429 v5,v5c,v5x -1.05186 -0.29164 -0.76021 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472690 -3.3472690 -3.3431627 -3.3431627 -3.3378500 :EIG00006: -3.3369782 -1.9687017 -1.9684593 -1.9679175 -1.9679175 :EIG00011: -1.9678602 -1.9678602 -1.9677076 -1.9676876 -1.9668909 :EIG00016: -1.9668452 -1.7307316 -1.7140686 -0.7935752 -0.6954051 :EIG00021: -0.5445028 -0.5445028 -0.5182085 -0.5094499 -0.5094499 :EIG00026: -0.4251498 -0.2547225 -0.1731096 0.2472351 0.2822727 :EIG00031: 0.2868938 0.3046368 0.3046368 0.3374064 0.3374064 :EIG00036: 0.3430616 0.3923537 0.4128913 0.4128913 0.4143771 :EIG00041: 0.4143771 0.4897438 0.5277295 0.5290459 0.5555889 :EIG00046: 0.5555889 0.5702870 0.6799995 0.7542140 0.7542140 :EIG00051: 0.7582963 0.7837982 0.8344084 0.8353432 0.8365069 :EIG00056: 0.8488262 0.8488262 0.8577425 0.8577425 0.8596065 :EIG00061: 0.8627247 0.8675005 0.8675005 0.8748795 0.8834758 :EIG00066: 0.8834758 0.9008082 0.9365567 0.9637127 0.9933468 :EIG00071: 1.0113349 1.0594618 1.0802559 1.0870016 1.0870016 :EIG00076: 1.1079710 1.1079710 1.1832473 1.2509654 1.2509654 :EIG00081: 1.2675870 1.3573753 1.4377927 1.4617871 1.4617871 :EIG00086: 1.5263548 1.5314889 1.5701422 1.5761719 1.5761719 :EIG00091: 1.6791005 1.6791005 1.6919107 1.7607892 1.8687084 :EIG00096: 1.9083469 1.9083469 1.9483772 1.9676286 1.9676286 :EIG00101: 1.9688103 1.9912347 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369556 0.422147 2.00000000 :BAN00039: 39 0.378460 0.439388 2.00000000 :BAN00040: 40 0.401995 0.441042 2.00000000 :BAN00041: 41 0.414377 0.458136 2.00000000 :BAN00042: 42 0.440318 0.494137 2.00000000 :BAN00043: 43 0.451238 0.527732 2.00000000 :BAN00044: 44 0.460373 0.546698 1.98163514 :BAN00045: 45 0.494343 0.557144 1.93421013 :BAN00046: 46 0.496357 0.557144 1.90568809 :BAN00047: 47 0.514575 0.657687 0.09539938 :BAN00048: 48 0.517754 0.681894 0.08306725 :BAN00049: 49 0.593381 0.754214 0.00000000 :BAN00050: 50 0.593846 0.754214 0.00000000 :BAN00051: 51 0.743761 0.836019 0.00000000 :BAN00052: 52 0.783798 0.837386 0.00000000 :BAN00053: 53 0.822686 0.842739 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4256 6.1883 0.0261 2.1203 4.3053 0.0000 1.2642 1.2558 1.1979 2.4704 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3043 0.0724 -0.2230 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: 0.3075 0.3815 0.3633 0.3974 6.1159 0.4827 0.0200 0.4239 :VZZ001: EFG INSIDE SPHERE 1 = 1.702212 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.830034 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.607110.0169 0.0101 0.5402 1.0669 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1961 0.0129 -0.3707 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3939 1.5942 0.3968 0.0560 0.4692 0.0097 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.545683 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421215 :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 1.4807 3.0154 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6973 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3747 4.3256 0.3057 0.0153 0.3535 0.0039 0.3379 :VZZ003: EFG INSIDE SPHERE 3 = 1.252898 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499827 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0455 0.3843 0.1633 1.6795 3.3660 0.0000 0.0453 0.0509 0.0955 0.1925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5692 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2740 0.3288 0.3644 0.3265 0.1572 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.733802 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.797703586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242370088 Ry :2S 001: 2S -59.166146296 Ry :2PP001: 2P* -50.868388104 Ry :2P 001: 2P -49.950963226 Ry :3S 001: 3S -5.836223311 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.315 0.000 0.000 -586.315 :1S 002: 1S -860.072570944 Ry :2S 002: 2S -108.204979495 Ry :2PP002: 2P* -96.561535985 Ry :2P 002: 2P -93.874251434 Ry :3S 002: 3S -12.961869599 Ry :3PP002: 3P* -9.050829308 Ry :3P 002: 3P -8.681779351 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544494461 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.102 0.000 0.000 -759.102 :1S 004: 1S -2844.674893992 Ry :2S 004: 2S -451.659063204 Ry :2PP004: 2P* -425.873371346 Ry :2P 004: 2P -395.508018512 Ry :3S 004: 3S -95.663864073 Ry :3PP004: 3P* -84.797907129 Ry :3P 004: 3P -78.879418915 Ry :3DD004: 3D* -59.857588549 Ry :3D 004: 3D -58.591428941 Ry :4S 004: 4S -18.369748907 Ry :4PP004: 4P* -14.372940780 Ry :4P 004: 4P -13.115179708 Ry :4DD004: 4D* -6.566765662 Ry :4D 004: 4D -6.348651141 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865843 0.000000 14883.106538 14888.972381 :RTO002: 2 39.246822 0.000000 34991.568501 35030.815323 :RTO003: 3 15.200440 0.000000 304.049990 319.250430 :RTO004: 4 321.192750 0.000000 350518.812057 350840.004806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0406830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8292732 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4973157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001651 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004571 :DIS : CHARGE DISTANCE ( 0.0066392 for atom 1 spin 1) 0.0024177 :BIG check (qbig,qrms,qtot) 0.221D-02 0.250D-02 0.242D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10624 DISTAN 0.0019253 :CHARG: CLM CHARGE TOTAL 7.36650 DISTAN 0.0027987 :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8748 Expected 0.9571 Next 0.8529 All 0.8932 :INFO : Bounds 0.290D-01 0.200D+00 0.117D+00 0.290D-01 :DIRM : MEMORY 2/8 RESCALE 3.894 RED 0.875 PRED 0.957 NEXT 0.853 :INFO : DMIXM and Projections 0.290D-01 0.853D+00 :DIRP : |BROYD|= 0.574D-02 |PRATT|= 0.843D-03 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.233D-01 |PRATT|= 0.351D-02 ANGLE= 4.8 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272947 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213771 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 164.215 0.000 0.000 164.215 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.193 0.000 0.000 120.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 164.215 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 164.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.193000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54953E+00 :EFG001: EFG = 1.07423 *10**21 V / m**2 V20 TOT/SRF= 0.93031 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53712 0.00000 0.00000 -0.53712 0.00000 0.00000 0.00000 -0.53712 0.00000 0.00000 -0.53712 0.00000 0.00000 0.00000 1.07423 0.00000 0.00000 1.07423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34406E+00 :EFG002: EFG = -1.78941 *10**21 V / m**2 V20 TOT/SRF= -1.54968 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89471 0.00000 0.00000 0.89471 0.00000 0.00000 0.00000 0.89471 0.00000 0.00000 0.89471 0.00000 0.00000 0.00000 -1.78941 0.00000 0.00000 -1.78941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64030E+00 :EFG003: EFG = 1.09235 *10**21 V / m**2 V20 TOT/SRF= 0.94600 -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 -0.54617 0.00000 0.00000 -0.54617 0.00000 0.00000 0.00000 -0.54617 0.00000 0.00000 -0.54617 0.00000 0.00000 0.00000 1.09235 0.00000 0.00000 1.09235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90829E-01 :EFG004: EFG = 3.57842 *10**21 V / m**2 V20 TOT/SRF= 3.09900 0.01284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78921 0.00000 0.00000 -1.78921 0.00000 0.00000 0.00000 -1.78921 0.00000 0.00000 -1.78921 0.00000 0.00000 0.00000 3.57842 0.00000 0.00000 3.57842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 756.698 0.000 0.000 756.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 875.493 0.000 0.000 875.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654087E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654087E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214212E-02 :DEN : DENSITY INTEGRALS = -19163.572951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19931 -0.29216 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63498 0.19931 -0.83429 v5,v5c,v5x -1.05231 -0.29216 -0.76015 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33455 0.96940 -0.63484 v5,v5c,v5x 0.33455 0.96940 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473237 -3.3473237 -3.3432158 -3.3432158 -3.3385712 :EIG00006: -3.3376996 -1.9685688 -1.9683263 -1.9678042 -1.9678042 :EIG00011: -1.9677469 -1.9677469 -1.9675725 -1.9675526 -1.9667856 :EIG00016: -1.9667398 -1.7303688 -1.7137079 -0.7932309 -0.6950357 :EIG00021: -0.5441324 -0.5441324 -0.5179220 -0.5090810 -0.5090810 :EIG00026: -0.4248782 -0.2549075 -0.1732133 0.2474304 0.2820540 :EIG00031: 0.2872512 0.3049683 0.3049683 0.3371124 0.3371124 :EIG00036: 0.3430159 0.3921959 0.4126046 0.4126046 0.4146564 :EIG00041: 0.4146564 0.4891863 0.5276387 0.5286615 0.5552065 :EIG00046: 0.5552065 0.5702515 0.6800506 0.7540877 0.7540877 :EIG00051: 0.7583848 0.7840132 0.8343157 0.8357570 0.8364778 :EIG00056: 0.8492361 0.8492361 0.8580995 0.8580995 0.8599939 :EIG00061: 0.8629946 0.8678695 0.8678695 0.8752490 0.8838893 :EIG00066: 0.8838893 0.9011409 0.9367761 0.9639812 0.9934738 :EIG00071: 1.0116859 1.0593624 1.0803915 1.0870480 1.0870480 :EIG00076: 1.1081074 1.1081074 1.1833613 1.2510588 1.2510588 :EIG00081: 1.2676487 1.3573612 1.4377564 1.4618432 1.4618432 :EIG00086: 1.5262255 1.5316506 1.5699762 1.5760497 1.5760497 :EIG00091: 1.6792845 1.6792845 1.6915860 1.7607825 1.8686231 :EIG00096: 1.9082669 1.9082669 1.9484718 1.9676890 1.9676890 :EIG00101: 1.9688904 1.9914053 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369440 0.421977 2.00000000 :BAN00039: 39 0.378556 0.438996 2.00000000 :BAN00040: 40 0.402296 0.440599 2.00000000 :BAN00041: 41 0.414656 0.457878 2.00000000 :BAN00042: 42 0.439929 0.493571 2.00000000 :BAN00043: 43 0.451004 0.527641 2.00000000 :BAN00044: 44 0.460341 0.546392 1.98182954 :BAN00045: 45 0.494094 0.556774 1.93460657 :BAN00046: 46 0.496038 0.556774 1.90616357 :BAN00047: 47 0.514471 0.657558 0.09499383 :BAN00048: 48 0.517474 0.681925 0.08239448 :BAN00049: 49 0.593146 0.754088 0.00000000 :BAN00050: 50 0.593610 0.754088 0.00000000 :BAN00051: 51 0.743665 0.836370 0.00000000 :BAN00052: 52 0.784013 0.837791 0.00000000 :BAN00053: 53 0.822966 0.843130 0.00000000 Energy to separate low and high energystates: 0.16738 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04005 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4258 6.1903 0.0261 2.1204 4.3054 0.0000 1.2661 1.2545 1.1965 2.4732 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2376 6.0624 -3.3045 0.0725 -0.2231 0.0061 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3815 0.3634 0.3974 6.1179 0.4824 0.0200 0.4238 :VZZ001: EFG INSIDE SPHERE 1 = 1.506823 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.606310.0169 0.0101 0.5399 1.0665 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1124 -0.1962 0.0130 -0.3699 9.9608 -1.9676 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.3937 1.5934 0.3968 0.0560 0.4689 0.0097 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.542808 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4959 0.0451 0.0128 1.4806 3.0153 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6969 0.1705 -0.5856 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3747 4.3254 0.3057 0.0153 0.3534 0.0039 0.3379 :VZZ003: EFG INSIDE SPHERE 3 = 1.253354 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 5.0453 0.3841 0.1630 1.6794 3.3659 0.0000 0.0453 0.0509 0.0955 0.1925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5689 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2740 0.3289 0.3643 0.3264 0.1569 0.3556 :VZZ004: EFG INSIDE SPHERE 4 = 3.743480 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.795075617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242093523 Ry :2S 001: 2S -59.165910863 Ry :2PP001: 2P* -50.868138532 Ry :2P 001: 2P -49.950715057 Ry :3S 001: 3S -5.836470730 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 588.913 0.000 0.000 -588.913 :1S 002: 1S -860.072360033 Ry :2S 002: 2S -108.204807757 Ry :2PP002: 2P* -96.561358773 Ry :2P 002: 2P -93.874074951 Ry :3S 002: 3S -12.961737836 Ry :3PP002: 3P* -9.050698684 Ry :3P 002: 3P -8.681649729 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544137152 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 755.946 0.000 0.000 -755.946 :1S 004: 1S -2844.674445712 Ry :2S 004: 2S -451.658616450 Ry :2PP004: 2P* -425.872924264 Ry :2P 004: 2P -395.507571547 Ry :3S 004: 3S -95.663421839 Ry :3PP004: 3P* -84.797464612 Ry :3P 004: 3P -78.878976819 Ry :3DD004: 3D* -59.857145578 Ry :3D 004: 3D -58.590986090 Ry :4S 004: 4S -18.369325990 Ry :4PP004: 4P* -14.372519215 Ry :4P 004: 4P -13.114759842 Ry :4DD004: 4D* -6.566349800 Ry :4D 004: 4D -6.348235897 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870056 0.000000 14883.097146 14888.967202 :RTO002: 2 39.244685 0.000000 34991.566695 35030.811380 :RTO003: 3 15.200355 0.000000 304.050007 319.250362 :RTO004: 4 321.185903 0.000000 350518.809626 350839.995528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4129850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209106 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272947 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213771 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003843 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001709 :DIS : CHARGE DISTANCE ( 0.0050406 for atom 1 spin 1) 0.0017190 :BIG check (qbig,qrms,qtot) 0.168D-02 0.184D-02 0.172D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10552 DISTAN 0.0014395 :CHARG: CLM CHARGE TOTAL 7.36645 DISTAN 0.0022277 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7722 Expected 0.8529 Next 0.4140 All 0.7932 :INFO : Bounds 0.366D-01 0.200D+00 0.242D+00 0.366D-01 :DIRM : MEMORY 3/8 RESCALE 3.941 RED 0.772 PRED 0.853 NEXT 0.414 :INFO : DMIXM and Projections 0.366D-01 0.414D+00 :DIRP : |BROYD|= 0.149D-01 |PRATT|= 0.804D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.611D-01 |PRATT|= 0.351D-02 ANGLE= 11.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285578 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481442 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 167.785 0.000 0.000 167.785 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 119.547 0.000 0.000 119.547 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 167.785 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 119.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 167.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 119.547000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54842E+00 :EFG001: EFG = 1.41277 *10**21 V / m**2 V20 TOT/SRF= 1.22349 -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 -0.70638 0.00000 0.00000 -0.70638 0.00000 0.00000 0.00000 -0.70638 0.00000 0.00000 -0.70638 0.00000 0.00000 0.00000 1.41277 0.00000 0.00000 1.41277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34407E+00 :EFG002: EFG = -1.65761 *10**21 V / m**2 V20 TOT/SRF= -1.43553 -0.02089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.82880 0.00000 0.00000 0.82880 0.00000 0.00000 0.00000 0.82880 0.00000 0.00000 0.82880 0.00000 0.00000 0.00000 -1.65761 0.00000 0.00000 -1.65761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64073E+00 :EFG003: EFG = 1.11163 *10**21 V / m**2 V20 TOT/SRF= 0.96270 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55582 0.00000 0.00000 -0.55582 0.00000 0.00000 0.00000 -0.55582 0.00000 0.00000 -0.55582 0.00000 0.00000 0.00000 1.11163 0.00000 0.00000 1.11163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.91273E-01 :EFG004: EFG = 3.68707 *10**21 V / m**2 V20 TOT/SRF= 3.19309 0.01343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.84353 0.00000 0.00000 -1.84353 0.00000 0.00000 0.00000 -1.84353 0.00000 0.00000 -1.84353 0.00000 0.00000 0.00000 3.68707 0.00000 0.00000 3.68707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 761.203 0.000 0.000 761.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 875.100 0.000 0.000 875.100 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4057591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4057591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3576179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3576179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654394E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213358E-02 :DEN : DENSITY INTEGRALS = -19163.722665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19968 -0.29258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63459 0.19968 -0.83427 v5,v5c,v5x -1.05257 -0.29258 -0.75998 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33464 0.96955 -0.63491 v5,v5c,v5x 0.33464 0.96955 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -0.7450 E(BOTTOM)= -1.240 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3462160 -3.3462160 -3.3421035 -3.3421035 -3.3390966 :EIG00006: -3.3382250 -1.9680781 -1.9678355 -1.9673719 -1.9673719 :EIG00011: -1.9673146 -1.9673146 -1.9670771 -1.9670572 -1.9663767 :EIG00016: -1.9663308 -1.7298682 -1.7132052 -0.7928623 -0.6946767 :EIG00021: -0.5436191 -0.5436191 -0.5175499 -0.5085598 -0.5085598 :EIG00026: -0.4245544 -0.2550514 -0.1732036 0.2477498 0.2819199 :EIG00031: 0.2876373 0.3053265 0.3053265 0.3370072 0.3370072 :EIG00036: 0.3432811 0.3928673 0.4124839 0.4124839 0.4149778 :EIG00041: 0.4149778 0.4887795 0.5284488 0.5285655 0.5551256 :EIG00046: 0.5551256 0.5713473 0.6802136 0.7542616 0.7542616 :EIG00051: 0.7586009 0.7843169 0.8346725 0.8363122 0.8364667 :EIG00056: 0.8498186 0.8498186 0.8585975 0.8585975 0.8605505 :EIG00061: 0.8633894 0.8683847 0.8683847 0.8757616 0.8844800 :EIG00066: 0.8844800 0.9016230 0.9371034 0.9643585 0.9936253 :EIG00071: 1.0121742 1.0592954 1.0805656 1.0871750 1.0871750 :EIG00076: 1.1082967 1.1082967 1.1835233 1.2512506 1.2512506 :EIG00081: 1.2677124 1.3574208 1.4377976 1.4619854 1.4619854 :EIG00086: 1.5263432 1.5318785 1.5698071 1.5759733 1.5759733 :EIG00091: 1.6795719 1.6795719 1.6911828 1.7608515 1.8684780 :EIG00096: 1.9081949 1.9081949 1.9486188 1.9678382 1.9678382 :EIG00101: 1.9690118 1.9917633 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369569 0.422343 2.00000000 :BAN00039: 39 0.378853 0.438925 2.00000000 :BAN00040: 40 0.402625 0.440409 2.00000000 :BAN00041: 41 0.414978 0.458293 2.00000000 :BAN00042: 42 0.439868 0.493161 2.00000000 :BAN00043: 43 0.451092 0.528568 2.00000000 :BAN00044: 44 0.460436 0.546241 1.98234577 :BAN00045: 45 0.494521 0.556691 1.93493162 :BAN00046: 46 0.496241 0.556691 1.90741830 :BAN00047: 47 0.515008 0.657742 0.09407001 :BAN00048: 48 0.517739 0.682126 0.08122113 :BAN00049: 49 0.593640 0.754262 0.00000000 :BAN00050: 50 0.594097 0.754262 0.00000000 :BAN00051: 51 0.743868 0.836867 0.00000000 :BAN00052: 52 0.784317 0.838347 0.00000000 :BAN00053: 53 0.823395 0.843673 0.00000000 Energy to separate low and high energystates: 0.16727 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04013 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3954 6.4264 6.1881 0.0261 2.1205 4.3058 0.0000 1.2695 1.2500 1.1921 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0876 -0.2377 6.0625 -3.3039 0.0725 -0.2231 0.0061 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3078 0.3816 0.3639 0.3975 6.1155 0.4826 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.046402 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606210.0170 0.0101 0.5400 1.0662 0.0000 2.0025 2.0053 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: 1.1120 -0.1963 0.0131 -0.3688 9.9608 -1.9671 0.0003 -1.6791 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0817 0.3938 1.5931 0.3970 0.0562 0.4690 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.573578 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421089 :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 1.4807 3.0154 0.0000 0.0040 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6966 0.1706 -0.5851 0.0298 -0.6582 0.0089 -0.6926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3747 4.3255 0.3059 0.0152 0.3535 0.0039 0.3381 :VZZ003: EFG INSIDE SPHERE 3 = 1.250847 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498697 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1628 1.6793 3.3658 0.0000 0.0453 0.0508 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7055 4.7711 -0.5215 0.0198 -0.5686 0.0061 -0.5930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2740 0.3291 0.3641 0.3266 0.1567 0.3557 :VZZ004: EFG INSIDE SPHERE 4 = 3.759369 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.764913099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.239916854 Ry :2S 001: 2S -59.163807958 Ry :2PP001: 2P* -50.866000035 Ry :2P 001: 2P -49.948580172 Ry :3S 001: 3S -5.835806078 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 589.314 0.000 0.000 -589.314 :1S 002: 1S -860.071748982 Ry :2S 002: 2S -108.204277170 Ry :2PP002: 2P* -96.560817655 Ry :2P 002: 2P -93.873535231 Ry :3S 002: 3S -12.961262409 Ry :3PP002: 3P* -9.050225321 Ry :3P 002: 3P -8.681177871 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.543892944 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 755.558 0.000 0.000 -755.558 :1S 004: 1S -2844.673847432 Ry :2S 004: 2S -451.658015531 Ry :2PP004: 2P* -425.872323868 Ry :2P 004: 2P -395.506970962 Ry :3S 004: 3S -95.662818743 Ry :3PP004: 3P* -84.796861547 Ry :3P 004: 3P -78.878373901 Ry :3DD004: 3D* -59.856542597 Ry :3D 004: 3D -58.590383123 Ry :4S 004: 4S -18.368740948 Ry :4PP004: 4P* -14.371935846 Ry :4P 004: 4P -13.114178481 Ry :4DD004: 4D* -6.565773480 Ry :4D 004: 4D -6.347660333 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876801 0.000000 14883.068441 14888.945242 :RTO002: 2 39.237500 0.000000 34991.563702 35030.801202 :RTO003: 3 15.200794 0.000000 304.050121 319.250915 :RTO004: 4 321.177026 0.000000 350518.807676 350839.984702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8284245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210895 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285578 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001588 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006831 :DIS : CHARGE DISTANCE ( 0.0022610 for atom 1 spin 1) 0.0008678 :BIG check (qbig,qrms,qtot) 0.754D-03 0.847D-03 0.868D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10367 DISTAN 0.0005432 :CHARG: CLM CHARGE TOTAL 7.36632 DISTAN 0.0009455 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4016 Expected 0.4140 Next 0.9357 All 0.4220 :INFO : Bounds 0.732D-01 0.200D+00 0.107D+00 0.732D-01 :DIRM : MEMORY 4/8 RESCALE 4.012 RED 0.402 PRED 0.414 NEXT 0.936 :INFO : DMIXM and Projections 0.732D-01 0.936D+00 :DIRP : |BROYD|= 0.602D-03 |PRATT|= 0.618D-03 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.297D-02 ANGLE= 6.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212695 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 171.889 0.000 0.000 171.889 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 119.542 0.000 0.000 119.542 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 0.000 171.889 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 119.542 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 171.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 119.542000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54863E+00 :EFG001: EFG = 1.38116 *10**21 V / m**2 V20 TOT/SRF= 1.19612 -0.03395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69058 0.00000 0.00000 -0.69058 0.00000 0.00000 0.00000 -0.69058 0.00000 0.00000 -0.69058 0.00000 0.00000 0.00000 1.38116 0.00000 0.00000 1.38116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34417E+00 :EFG002: EFG = -1.65409 *10**21 V / m**2 V20 TOT/SRF= -1.43249 -0.02078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.82705 0.00000 0.00000 0.82705 0.00000 0.00000 0.00000 0.82705 0.00000 0.00000 0.82705 0.00000 0.00000 0.00000 -1.65409 0.00000 0.00000 -1.65409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64056E+00 :EFG003: EFG = 1.11221 *10**21 V / m**2 V20 TOT/SRF= 0.96321 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55611 0.00000 0.00000 -0.55611 0.00000 0.00000 0.00000 -0.55611 0.00000 0.00000 -0.55611 0.00000 0.00000 0.00000 1.11221 0.00000 0.00000 1.11221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.91159E-01 :EFG004: EFG = 3.69312 *10**21 V / m**2 V20 TOT/SRF= 3.19834 0.01336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.84656 0.00000 0.00000 -1.84656 0.00000 0.00000 0.00000 -1.84656 0.00000 0.00000 -1.84656 0.00000 0.00000 0.00000 3.69312 0.00000 0.00000 3.69312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 756.595 0.000 0.000 756.595 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 878.684 0.000 0.000 878.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4056701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4056701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654481E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654481E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213367E-02 :DEN : DENSITY INTEGRALS = -19163.708438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19950 -0.29240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63478 0.19950 -0.83427 v5,v5c,v5x -1.05239 -0.29240 -0.75999 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33464 0.96955 -0.63491 v5,v5c,v5x 0.33464 0.96955 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -0.7450 E(BOTTOM)= -1.240 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3461293 -3.3461293 -3.3420172 -3.3420172 -3.3389228 :EIG00006: -3.3380512 -1.9680106 -1.9677681 -1.9673092 -1.9673092 :EIG00011: -1.9672519 -1.9672519 -1.9670097 -1.9669898 -1.9663155 :EIG00016: -1.9662696 -1.7300064 -1.7133411 -0.7930146 -0.6948497 :EIG00021: -0.5437584 -0.5437584 -0.5176621 -0.5086952 -0.5086952 :EIG00026: -0.4246672 -0.2549450 -0.1731097 0.2476728 0.2820051 :EIG00031: 0.2874798 0.3051803 0.3051803 0.3371157 0.3371157 :EIG00036: 0.3433126 0.3929854 0.4126075 0.4126075 0.4148431 :EIG00041: 0.4148431 0.4889258 0.5285508 0.5286597 0.5552583 :EIG00046: 0.5552583 0.5714398 0.6802088 0.7543331 0.7543331 :EIG00051: 0.7585688 0.7842399 0.8347469 0.8361433 0.8364909 :EIG00056: 0.8496608 0.8496608 0.8584606 0.8584606 0.8604070 :EIG00061: 0.8632884 0.8682403 0.8682403 0.8756150 0.8843190 :EIG00066: 0.8843190 0.9015076 0.9370069 0.9642551 0.9935644 :EIG00071: 1.0120435 1.0593184 1.0805098 1.0871670 1.0871670 :EIG00076: 1.1082464 1.1082464 1.1834716 1.2512292 1.2512292 :EIG00081: 1.2676762 1.3574336 1.4378260 1.4619744 1.4619744 :EIG00086: 1.5264336 1.5318247 1.5698986 1.5760170 1.5760170 :EIG00091: 1.6795086 1.6795086 1.6912991 1.7608573 1.8684994 :EIG00096: 1.9082319 1.9082319 1.9485803 1.9678271 1.9678271 :EIG00101: 1.9689871 1.9917020 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.422199 2.00000000 :BAN00039: 39 0.378814 0.439054 2.00000000 :BAN00040: 40 0.402484 0.440552 2.00000000 :BAN00041: 41 0.414843 0.458417 2.00000000 :BAN00042: 42 0.440001 0.493308 2.00000000 :BAN00043: 43 0.451174 0.528662 2.00000000 :BAN00044: 44 0.460460 0.546321 1.98235289 :BAN00045: 45 0.494613 0.556819 1.93480945 :BAN00046: 46 0.496361 0.556819 1.90737994 :BAN00047: 47 0.515089 0.657801 0.09412342 :BAN00048: 48 0.517849 0.682131 0.08133430 :BAN00049: 49 0.593753 0.754333 0.00000000 :BAN00050: 50 0.594209 0.754333 0.00000000 :BAN00051: 51 0.743927 0.836730 0.00000000 :BAN00052: 52 0.784240 0.838186 0.00000000 :BAN00053: 53 0.823292 0.843518 0.00000000 Energy to separate low and high energystates: 0.16736 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04023 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3953 6.4263 6.1875 0.0261 2.1205 4.3058 0.0000 1.2692 1.2502 1.1923 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0876 -0.2376 6.0624 -3.3038 0.0725 -0.2230 0.0061 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3078 0.3816 0.3639 0.3975 6.1150 0.4827 0.0200 0.4241 :VZZ001: EFG INSIDE SPHERE 1 = 1.074090 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606310.0170 0.0101 0.5400 1.0663 0.0000 2.0025 2.0053 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: 1.1120 -0.1962 0.0131 -0.3690 9.9608 -1.9671 0.0003 -1.6792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0816 0.3938 1.5932 0.3970 0.0562 0.4691 0.0098 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.578879 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4808 3.0155 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6968 0.1706 -0.5852 0.0298 -0.6583 0.0089 -0.6927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3257 0.3059 0.0152 0.3535 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.249849 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 5.0452 0.3840 0.1629 1.6794 3.3658 0.0000 0.0453 0.0508 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7057 4.7712 -0.5216 0.0198 -0.5688 0.0061 -0.5932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2741 0.3290 0.3641 0.3266 0.1568 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.757611 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.763644664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.239914172 Ry :2S 001: 2S -59.163790624 Ry :2PP001: 2P* -50.865986377 Ry :2P 001: 2P -49.948566162 Ry :3S 001: 3S -5.835696010 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.661 0.000 0.000 -586.661 :1S 002: 1S -860.071721868 Ry :2S 002: 2S -108.204241583 Ry :2PP002: 2P* -96.560783692 Ry :2P 002: 2P -93.873501050 Ry :3S 002: 3S -12.961200942 Ry :3PP002: 3P* -9.050163430 Ry :3P 002: 3P -8.681115411 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544070075 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 758.488 0.000 0.000 -758.488 :1S 004: 1S -2844.674048526 Ry :2S 004: 2S -451.658212929 Ry :2PP004: 2P* -425.872522033 Ry :2P 004: 2P -395.507168853 Ry :3S 004: 3S -95.663008550 Ry :3PP004: 3P* -84.797051768 Ry :3P 004: 3P -78.878563620 Ry :3DD004: 3D* -59.856733502 Ry :3D 004: 3D -58.590573867 Ry :4S 004: 4S -18.368914400 Ry :4PP004: 4P* -14.372108397 Ry :4P 004: 4P -13.114349845 Ry :4DD004: 4D* -6.565942221 Ry :4D 004: 4D -6.347828654 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.875852 0.000000 14883.070309 14888.946161 :RTO002: 2 39.236286 0.000000 34991.564553 35030.800840 :RTO003: 3 15.200895 0.000000 304.050120 319.251016 :RTO004: 4 321.179679 0.000000 350518.809921 350839.989599 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8284704 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212786 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212695 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004884 :DIS : CHARGE DISTANCE ( 0.0020368 for atom 1 spin 1) 0.0007450 :BIG check (qbig,qrms,qtot) 0.679D-03 0.751D-03 0.745D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10360 DISTAN 0.0004735 :CHARG: CLM CHARGE TOTAL 7.36631 DISTAN 0.0008762 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8996 Expected 0.9357 Next 0.3863 All 0.9243 :INFO : Bounds 0.792D-01 0.200D+00 0.259D+00 0.792D-01 :DIRM : MEMORY 5/8 RESCALE 4.079 RED 0.900 PRED 0.936 NEXT 0.386 :INFO : DMIXM and Projections 0.792D-01 0.386D+00 :DIRP : |BROYD|= 0.534D-02 |PRATT|= 0.593D-03 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.232D-01 |PRATT|= 0.297D-02 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8286725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212878 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 169.934 0.000 0.000 169.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.196 0.000 0.000 120.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 169.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 169.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.196000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54938E+00 :EFG001: EFG = 1.21920 *10**21 V / m**2 V20 TOT/SRF= 1.05586 -0.03367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60960 0.00000 0.00000 -0.60960 0.00000 0.00000 0.00000 -0.60960 0.00000 0.00000 -0.60960 0.00000 0.00000 0.00000 1.21920 0.00000 0.00000 1.21920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34462E+00 :EFG002: EFG = -1.61574 *10**21 V / m**2 V20 TOT/SRF= -1.39928 -0.02012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.80787 0.00000 0.00000 0.80787 0.00000 0.00000 0.00000 0.80787 0.00000 0.00000 0.80787 0.00000 0.00000 0.00000 -1.61574 0.00000 0.00000 -1.61574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63991E+00 :EFG003: EFG = 1.11838 *10**21 V / m**2 V20 TOT/SRF= 0.96855 -0.09396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55919 0.00000 0.00000 -0.55919 0.00000 0.00000 0.00000 -0.55919 0.00000 0.00000 -0.55919 0.00000 0.00000 0.00000 1.11838 0.00000 0.00000 1.11838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90739E-01 :EFG004: EFG = 3.74904 *10**21 V / m**2 V20 TOT/SRF= 3.24676 0.01310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87452 0.00000 0.00000 -1.87452 0.00000 0.00000 0.00000 -1.87452 0.00000 0.00000 -1.87452 0.00000 0.00000 0.00000 3.74904 0.00000 0.00000 3.74904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 734.187 0.000 0.000 734.187 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 893.267 0.000 0.000 893.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213411E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213411E-02 :DEN : DENSITY INTEGRALS = -19163.625095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63545 0.19881 -0.83426 v5,v5c,v5x -1.05189 -0.29189 -0.76000 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33469 0.96963 -0.63494 v5,v5c,v5x 0.33469 0.96963 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3462781 -3.3462781 -3.3421689 -3.3421689 -3.3387113 :EIG00006: -3.3378401 -1.9676997 -1.9674573 -1.9670334 -1.9670334 :EIG00011: -1.9669761 -1.9669761 -1.9666981 -1.9666781 -1.9660505 :EIG00016: -1.9660048 -1.7305375 -1.7138635 -0.7935583 -0.6954579 :EIG00021: -0.5442870 -0.5442870 -0.5180870 -0.5092097 -0.5092097 :EIG00026: -0.4250822 -0.2545220 -0.1727217 0.2473572 0.2822369 :EIG00031: 0.2869179 0.3046590 0.3046590 0.3373683 0.3373683 :EIG00036: 0.3432960 0.3930979 0.4129711 0.4129711 0.4143396 :EIG00041: 0.4143396 0.4891548 0.5285879 0.5286761 0.5555084 :EIG00046: 0.5555084 0.5713647 0.6801706 0.7544743 0.7544743 :EIG00051: 0.7583960 0.7839478 0.8348580 0.8354780 0.8365905 :EIG00056: 0.8490388 0.8490388 0.8579261 0.8579261 0.8598490 :EIG00061: 0.8628940 0.8676692 0.8676692 0.8750327 0.8836800 :EIG00066: 0.8836800 0.9010767 0.9365914 0.9638541 0.9933172 :EIG00071: 1.0115471 1.0593473 1.0802957 1.0871251 1.0871251 :EIG00076: 1.1080619 1.1080619 1.1832556 1.2511509 1.2511509 :EIG00081: 1.2675344 1.3574507 1.4379046 1.4619139 1.4619139 :EIG00086: 1.5267165 1.5316317 1.5702797 1.5761352 1.5761352 :EIG00091: 1.6792695 1.6792695 1.6917076 1.7608409 1.8685775 :EIG00096: 1.9083711 1.9083711 1.9484161 1.9677753 1.9677753 :EIG00101: 1.9689032 1.9914160 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369687 0.422152 2.00000000 :BAN00039: 39 0.378598 0.439250 2.00000000 :BAN00040: 40 0.401971 0.440828 2.00000000 :BAN00041: 41 0.414340 0.458544 2.00000000 :BAN00042: 42 0.440238 0.493530 2.00000000 :BAN00043: 43 0.451267 0.528590 2.00000000 :BAN00044: 44 0.460501 0.546409 1.98236191 :BAN00045: 45 0.494681 0.557065 1.93452071 :BAN00046: 46 0.496485 0.557065 1.90721358 :BAN00047: 47 0.515122 0.657853 0.09429620 :BAN00048: 48 0.517953 0.682101 0.08160760 :BAN00049: 49 0.593808 0.754474 0.00000000 :BAN00050: 50 0.594267 0.754474 0.00000000 :BAN00051: 51 0.744023 0.836177 0.00000000 :BAN00052: 52 0.783948 0.837552 0.00000000 :BAN00053: 53 0.822880 0.842903 0.00000000 Energy to separate low and high energystates: 0.16764 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4260 6.1883 0.0261 2.1205 4.3056 0.0000 1.2686 1.2514 1.1933 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2371 6.0624 -3.3039 0.0725 -0.2226 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3077 0.3816 0.3637 0.3976 6.1158 0.4827 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.186695 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1935 1.605810.0169 0.0101 0.5399 1.0659 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1121 -0.1957 0.0130 -0.3698 9.9608 -1.9668 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.3939 1.5928 0.3969 0.0561 0.4692 0.0098 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.591455 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4967 0.0451 0.0128 1.4810 3.0157 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6974 0.1706 -0.5857 0.0298 -0.6588 0.0089 -0.6932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3260 0.3057 0.0153 0.3535 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.245902 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499494 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0455 0.3840 0.1632 1.6795 3.3660 0.0000 0.0453 0.0509 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7062 4.7713 -0.5221 0.0198 -0.5693 0.0061 -0.5936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2741 0.3288 0.3642 0.3265 0.1571 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.754265 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.768187014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240665396 Ry :2S 001: 2S -59.164447666 Ry :2PP001: 2P* -50.866666528 Ry :2P 001: 2P -49.949244099 Ry :3S 001: 3S -5.835765132 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 573.236 0.000 0.000 -573.236 :1S 002: 1S -860.071634106 Ry :2S 002: 2S -108.204115051 Ry :2PP002: 2P* -96.560665215 Ry :2P 002: 2P -93.873381482 Ry :3S 002: 3S -12.960927244 Ry :3PP002: 3P* -9.049887320 Ry :3P 002: 3P -8.680836034 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544611056 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 770.233 0.000 0.000 -770.233 :1S 004: 1S -2844.674883991 Ry :2S 004: 2S -451.659030359 Ry :2PP004: 2P* -425.873343201 Ry :2P 004: 2P -395.507988683 Ry :3S 004: 3S -95.663788835 Ry :3PP004: 3P* -84.797834076 Ry :3P 004: 3P -78.879343477 Ry :3DD004: 3D* -59.857519162 Ry :3D 004: 3D -58.591358746 Ry :4S 004: 4S -18.369615355 Ry :4PP004: 4P* -14.372805018 Ry :4P 004: 4P -13.115040739 Ry :4DD004: 4D* -6.566620495 Ry :4D 004: 4D -6.348504912 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.873111 0.000000 14883.082626 14888.955737 :RTO002: 2 39.229847 0.000000 34991.569272 35030.799119 :RTO003: 3 15.200920 0.000000 304.050035 319.250956 :RTO004: 4 321.190508 0.000000 350518.820812 350840.011320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8277261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217177 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8286725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212878 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003419 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002186 :DIS : CHARGE DISTANCE ( 0.0008484 for atom 2 spin 1) 0.0005320 :BIG check (qbig,qrms,qtot) 0.283D-03 0.419D-03 0.532D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10337 DISTAN 0.0002503 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0002857 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.4392 Expected 0.3863 Next 0.7651 All 0.3360 :INFO : Bounds 0.158D+00 0.200D+00 0.131D+00 0.131D+00 :DIRM : MEMORY 6/8 RESCALE 3.982 RED 0.439 PRED 0.386 NEXT 0.765 :INFO : DMIXM and Projections 0.131D+00 0.765D+00 :DIRP : |BROYD|= 0.734D-03 |PRATT|= 0.505D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.288D-02 |PRATT|= 0.164D-02 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.951 0.000 0.000 160.951 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 123.034 0.000 0.000 123.034 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.951 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 123.034 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 123.034000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54924E+00 :EFG001: EFG = 1.20432 *10**21 V / m**2 V20 TOT/SRF= 1.04297 -0.03375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60216 0.00000 0.00000 -0.60216 0.00000 0.00000 0.00000 -0.60216 0.00000 0.00000 -0.60216 0.00000 0.00000 0.00000 1.20432 0.00000 0.00000 1.20432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34452E+00 :EFG002: EFG = -1.61343 *10**21 V / m**2 V20 TOT/SRF= -1.39727 -0.02013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.80672 0.00000 0.00000 0.80672 0.00000 0.00000 0.00000 0.80672 0.00000 0.00000 0.80672 0.00000 0.00000 0.00000 -1.61343 0.00000 0.00000 -1.61343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64006E+00 :EFG003: EFG = 1.11866 *10**21 V / m**2 V20 TOT/SRF= 0.96879 -0.09388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55933 0.00000 0.00000 -0.55933 0.00000 0.00000 0.00000 -0.55933 0.00000 0.00000 -0.55933 0.00000 0.00000 0.00000 1.11866 0.00000 0.00000 1.11866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90826E-01 :EFG004: EFG = 3.75609 *10**21 V / m**2 V20 TOT/SRF= 3.25287 0.01315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87804 0.00000 0.00000 -1.87804 0.00000 0.00000 0.00000 -1.87804 0.00000 0.00000 -1.87804 0.00000 0.00000 0.00000 3.75609 0.00000 0.00000 3.75609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 735.845 0.000 0.000 735.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.992 0.000 0.000 887.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4055179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4055179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572118E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572118E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213392E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213392E-02 :DEN : DENSITY INTEGRALS = -19163.630118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19899 -0.29204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63527 0.19899 -0.83427 v5,v5c,v5x -1.05203 -0.29204 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33468 0.96963 -0.63494 v5,v5c,v5x 0.33468 0.96963 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463549 -3.3463549 -3.3422455 -3.3422455 -3.3387532 :EIG00006: -3.3378820 -1.9678569 -1.9676144 -1.9671908 -1.9671908 :EIG00011: -1.9671335 -1.9671335 -1.9668553 -1.9668353 -1.9662080 :EIG00016: -1.9661623 -1.7304352 -1.7137646 -0.7934054 -0.6952693 :EIG00021: -0.5441818 -0.5441818 -0.5180019 -0.5091102 -0.5091102 :EIG00026: -0.4249815 -0.2546220 -0.1728265 0.2474299 0.2821639 :EIG00031: 0.2870757 0.3048082 0.3048082 0.3373053 0.3373053 :EIG00036: 0.3432712 0.3929979 0.4128830 0.4128830 0.4144907 :EIG00041: 0.4144907 0.4890936 0.5284929 0.5286268 0.5554348 :EIG00046: 0.5554348 0.5712773 0.6801638 0.7544202 0.7544202 :EIG00051: 0.7584222 0.7840021 0.8347887 0.8356076 0.8365709 :EIG00056: 0.8491523 0.8491523 0.8580239 0.8580239 0.8599492 :EIG00061: 0.8629636 0.8677731 0.8677731 0.8751381 0.8837973 :EIG00066: 0.8837973 0.9011567 0.9366693 0.9639310 0.9933697 :EIG00071: 1.0116422 1.0593426 1.0803373 1.0871283 1.0871283 :EIG00076: 1.1081056 1.1081056 1.1832988 1.2511665 1.2511665 :EIG00081: 1.2675794 1.3574303 1.4378583 1.4619116 1.4619116 :EIG00086: 1.5266403 1.5316675 1.5702029 1.5761095 1.5761095 :EIG00091: 1.6793192 1.6793192 1.6916312 1.7608294 1.8685731 :EIG00096: 1.9083472 1.9083472 1.9484431 1.9677777 1.9677777 :EIG00101: 1.9689243 1.9914684 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369645 0.422075 2.00000000 :BAN00039: 39 0.378639 0.439182 2.00000000 :BAN00040: 40 0.402123 0.440753 2.00000000 :BAN00041: 41 0.414491 0.458459 2.00000000 :BAN00042: 42 0.440163 0.493471 2.00000000 :BAN00043: 43 0.451217 0.528495 2.00000000 :BAN00044: 44 0.460474 0.546370 1.98232460 :BAN00045: 45 0.494617 0.556995 1.93455972 :BAN00046: 46 0.496414 0.556995 1.90717353 :BAN00047: 47 0.515043 0.657805 0.09431536 :BAN00048: 48 0.517880 0.682086 0.08162679 :BAN00049: 49 0.593731 0.754420 0.00000000 :BAN00050: 50 0.594190 0.754420 0.00000000 :BAN00051: 51 0.743976 0.836281 0.00000000 :BAN00052: 52 0.784002 0.837672 0.00000000 :BAN00053: 53 0.822954 0.843018 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63546 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4261 6.1885 0.0261 2.1205 4.3056 0.0000 1.2686 1.2515 1.1934 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2373 6.0624 -3.3039 0.0725 -0.2227 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: 0.3077 0.3816 0.3637 0.3975 6.1160 0.4827 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.195244 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1935 1.605910.0169 0.0101 0.5399 1.0660 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1959 0.0130 -0.3697 9.9608 -1.9669 0.0003 -1.6792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3939 1.5929 0.3969 0.0561 0.4691 0.0098 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.590683 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 1.4809 3.0155 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6972 0.1706 -0.5856 0.0298 -0.6587 0.0089 -0.6931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3258 0.3057 0.0153 0.3535 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.246886 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499421 :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 0.1631 1.6794 3.3660 0.0000 0.0453 0.0509 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7061 4.7713 -0.5220 0.0198 -0.5691 0.0061 -0.5935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2741 0.3289 0.3642 0.3266 0.1570 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.754276 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.770269008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240688047 Ry :2S 001: 2S -59.164469708 Ry :2PP001: 2P* -50.866688084 Ry :2P 001: 2P -49.949265711 Ry :3S 001: 3S -5.835826436 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 574.055 0.000 0.000 -574.055 :1S 002: 1S -860.071804414 Ry :2S 002: 2S -108.204281358 Ry :2PP002: 2P* -96.560831972 Ry :2P 002: 2P -93.873548174 Ry :3S 002: 3S -12.961087680 Ry :3PP002: 3P* -9.050047320 Ry :3P 002: 3P -8.680995777 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544364415 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.737 0.000 0.000 -765.737 :1S 004: 1S -2844.674727455 Ry :2S 004: 2S -451.658878887 Ry :2PP004: 2P* -425.873190679 Ry :2P 004: 2P -395.507836535 Ry :3S 004: 3S -95.663646828 Ry :3PP004: 3P* -84.797691572 Ry :3P 004: 3P -78.879201534 Ry :3DD004: 3D* -59.857375844 Ry :3D 004: 3D -58.591215613 Ry :4S 004: 4S -18.369488784 Ry :4PP004: 4P* -14.372679165 Ry :4P 004: 4P -13.114915872 Ry :4DD004: 4D* -6.566497681 Ry :4D 004: 4D -6.348382435 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.873535 0.000000 14883.081765 14888.955299 :RTO002: 2 39.232136 0.000000 34991.569603 35030.801739 :RTO003: 3 15.200589 0.000000 304.049986 319.250575 :RTO004: 4 321.189559 0.000000 350518.818577 350840.008136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8278871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000742 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001279 :DIS : CHARGE DISTANCE ( 0.0006814 for atom 1 spin 1) 0.0003800 :BIG check (qbig,qrms,qtot) 0.227D-03 0.334D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10362 DISTAN 0.0001704 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0002175 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7221 Expected 0.7651 Next 0.4127 All 0.7541 :INFO : Bounds 0.173D+00 0.200D+00 0.242D+00 0.173D+00 :DIRM : MEMORY 7/8 RESCALE 3.945 RED 0.722 PRED 0.765 NEXT 0.413 :INFO : DMIXM and Projections 0.173D+00 0.413D+00 :DIRP : |BROYD|= 0.837D-03 |PRATT|= 0.452D-03 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.164D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213788 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.790 0.000 0.000 161.790 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 122.255 0.000 0.000 122.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.790 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 122.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 122.255000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54916E+00 :EFG001: EFG = 1.17277 *10**21 V / m**2 V20 TOT/SRF= 1.01564 -0.03384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58638 0.00000 0.00000 -0.58638 0.00000 0.00000 0.00000 -0.58638 0.00000 0.00000 -0.58638 0.00000 0.00000 0.00000 1.17277 0.00000 0.00000 1.17277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.61570 *10**21 V / m**2 V20 TOT/SRF= -1.39923 -0.02015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.80785 0.00000 0.00000 0.80785 0.00000 0.00000 0.00000 0.80785 0.00000 0.00000 0.80785 0.00000 0.00000 0.00000 -1.61570 0.00000 0.00000 -1.61570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64017E+00 :EFG003: EFG = 1.11841 *10**21 V / m**2 V20 TOT/SRF= 0.96857 -0.09380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 1.11841 0.00000 0.00000 1.11841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90887E-01 :EFG004: EFG = 3.76254 *10**21 V / m**2 V20 TOT/SRF= 3.25845 0.01317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88127 0.00000 0.00000 -1.88127 0.00000 0.00000 0.00000 -1.88127 0.00000 0.00000 -1.88127 0.00000 0.00000 0.00000 3.76254 0.00000 0.00000 3.76254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.297 0.000 0.000 737.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.620 0.000 0.000 882.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571651E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655418E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655418E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213256E-02 :DEN : DENSITY INTEGRALS = -19163.635440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19913 -0.29214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.19913 -0.83427 v5,v5c,v5x -1.05212 -0.29214 -0.75998 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33468 0.96962 -0.63494 v5,v5c,v5x 0.33468 0.96962 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463784 -3.3463784 -3.3422688 -3.3422688 -3.3386770 :EIG00006: -3.3378057 -1.9680288 -1.9677864 -1.9673609 -1.9673609 :EIG00011: -1.9673036 -1.9673036 -1.9670275 -1.9670075 -1.9663773 :EIG00016: -1.9663315 -1.7303543 -1.7136862 -0.7933062 -0.6951503 :EIG00021: -0.5441019 -0.5441019 -0.5179338 -0.5090346 -0.5090346 :EIG00026: -0.4249085 -0.2547096 -0.1729270 0.2474731 0.2821190 :EIG00031: 0.2871756 0.3049051 0.3049051 0.3372836 0.3372836 :EIG00036: 0.3432559 0.3929451 0.4128309 0.4128309 0.4145928 :EIG00041: 0.4145928 0.4891175 0.5284452 0.5286401 0.5554234 :EIG00046: 0.5554234 0.5712360 0.6801499 0.7543926 0.7543926 :EIG00051: 0.7584519 0.7840447 0.8347440 0.8357162 0.8365553 :EIG00056: 0.8492465 0.8492465 0.8581051 0.8581051 0.8600317 :EIG00061: 0.8630232 0.8678616 0.8678616 0.8752259 0.8838960 :EIG00066: 0.8838960 0.9012125 0.9367433 0.9639901 0.9934169 :EIG00071: 1.0117132 1.0593531 1.0803617 1.0871285 1.0871285 :EIG00076: 1.1081382 1.1081382 1.1833320 1.2511718 1.2511718 :EIG00081: 1.2676156 1.3574130 1.4378160 1.4619068 1.4619068 :EIG00086: 1.5265839 1.5316922 1.5701392 1.5761006 1.5761006 :EIG00091: 1.6793482 1.6793482 1.6915874 1.7608230 1.8685771 :EIG00096: 1.9083328 1.9083328 1.9484658 1.9677743 1.9677743 :EIG00101: 1.9689400 1.9915123 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.422032 2.00000000 :BAN00039: 39 0.378667 0.439180 2.00000000 :BAN00040: 40 0.402222 0.440747 2.00000000 :BAN00041: 41 0.414593 0.458433 2.00000000 :BAN00042: 42 0.440152 0.493498 2.00000000 :BAN00043: 43 0.451210 0.528448 2.00000000 :BAN00044: 44 0.460449 0.546379 1.98227270 :BAN00045: 45 0.494621 0.556983 1.93453547 :BAN00046: 46 0.496406 0.556983 1.90708730 :BAN00047: 47 0.514998 0.657784 0.09437430 :BAN00048: 48 0.517864 0.682069 0.08173022 :BAN00049: 49 0.593714 0.754393 0.00000000 :BAN00050: 50 0.594172 0.754393 0.00000000 :BAN00051: 51 0.743955 0.836369 0.00000000 :BAN00052: 52 0.784045 0.837772 0.00000000 :BAN00053: 53 0.823016 0.843114 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63545 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4261 6.1881 0.0261 2.1205 4.3056 0.0000 1.2684 1.2517 1.1935 2.4745 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3077 0.3816 0.3637 0.3975 6.1157 0.4827 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.223224 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828976 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606210.0169 0.0101 0.5400 1.0661 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3939 1.5932 0.3970 0.0561 0.4691 0.0098 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.591526 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4808 3.0154 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6970 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3257 0.3058 0.0153 0.3535 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.247640 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499361 :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 0.1631 1.6794 3.3660 0.0000 0.0453 0.0509 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2741 0.3289 0.3642 0.3266 0.1570 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.753254 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.771832548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240658683 Ry :2S 001: 2S -59.164437160 Ry :2PP001: 2P* -50.866655868 Ry :2P 001: 2P -49.949233473 Ry :3S 001: 3S -5.835813101 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 574.829 0.000 0.000 -574.829 :1S 002: 1S -860.071970732 Ry :2S 002: 2S -108.204445639 Ry :2PP002: 2P* -96.560995967 Ry :2P 002: 2P -93.873712199 Ry :3S 002: 3S -12.961261986 Ry :3PP002: 3P* -9.050221183 Ry :3P 002: 3P -8.681169637 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544242839 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.144 0.000 0.000 -761.144 :1S 004: 1S -2844.674572525 Ry :2S 004: 2S -451.658730837 Ry :2PP004: 2P* -425.873041190 Ry :2P 004: 2P -395.507687558 Ry :3S 004: 3S -95.663511876 Ry :3PP004: 3P* -84.797555934 Ry :3P 004: 3P -78.879066667 Ry :3DD004: 3D* -59.857239069 Ry :3D 004: 3D -58.591079096 Ry :4S 004: 4S -18.369374849 Ry :4PP004: 4P* -14.372566189 Ry :4P 004: 4P -13.114804221 Ry :4DD004: 4D* -6.566388759 Ry :4D 004: 4D -6.348273965 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.873522 0.000000 14883.081206 14888.954728 :RTO002: 2 39.234844 0.000000 34991.569540 35030.804384 :RTO003: 3 15.200494 0.000000 304.049996 319.250490 :RTO004: 4 321.188204 0.000000 350518.815534 350840.003738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213788 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000368 :DIS : CHARGE DISTANCE ( 0.0002816 for atom 1 spin 1) 0.0001601 :BIG check (qbig,qrms,qtot) 0.939D-04 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10401 DISTAN 0.0000638 :CHARG: CLM CHARGE TOTAL 7.36625 DISTAN 0.0000810 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3735 Expected 0.4127 Next 0.3456 All 0.3727 :INFO : Bounds 0.347D+00 0.200D+00 0.289D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.916 RED 0.374 PRED 0.413 NEXT 0.346 :INFO : DMIXM and Projections 0.200D+00 0.346D+00 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.194D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.706D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.468 0.000 0.000 162.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.476 0.000 0.000 121.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 162.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 162.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.476000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54915E+00 :EFG001: EFG = 1.16484 *10**21 V / m**2 V20 TOT/SRF= 1.00878 -0.03386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58242 0.00000 0.00000 -0.58242 0.00000 0.00000 0.00000 -0.58242 0.00000 0.00000 -0.58242 0.00000 0.00000 0.00000 1.16484 0.00000 0.00000 1.16484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.61921 *10**21 V / m**2 V20 TOT/SRF= -1.40228 -0.02019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.80960 0.00000 0.00000 0.80960 0.00000 0.00000 0.00000 0.80960 0.00000 0.00000 0.80960 0.00000 0.00000 0.00000 -1.61921 0.00000 0.00000 -1.61921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64019E+00 :EFG003: EFG = 1.11813 *10**21 V / m**2 V20 TOT/SRF= 0.96833 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55906 0.00000 0.00000 -0.55906 0.00000 0.00000 0.00000 -0.55906 0.00000 0.00000 -0.55906 0.00000 0.00000 0.00000 1.11813 0.00000 0.00000 1.11813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90897E-01 :EFG004: EFG = 3.76476 *10**21 V / m**2 V20 TOT/SRF= 3.26038 0.01317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88238 0.00000 0.00000 -1.88238 0.00000 0.00000 0.00000 -1.88238 0.00000 0.00000 -1.88238 0.00000 0.00000 0.00000 3.76476 0.00000 0.00000 3.76476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.296 0.000 0.000 738.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.407 0.000 0.000 881.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213150E-02 :DEN : DENSITY INTEGRALS = -19163.639388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19915 -0.29215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63513 0.19915 -0.83427 v5,v5c,v5x -1.05213 -0.29215 -0.75998 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96961 -0.63494 v5,v5c,v5x 0.33467 0.96961 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463619 -3.3463619 -3.3422522 -3.3422522 -3.3386345 :EIG00006: -3.3377631 -1.9680498 -1.9678074 -1.9673792 -1.9673792 :EIG00011: -1.9673219 -1.9673219 -1.9670486 -1.9670286 -1.9663946 :EIG00016: -1.9663488 -1.7303370 -1.7136689 -0.7933060 -0.6951552 :EIG00021: -0.5440863 -0.5440863 -0.5179196 -0.5090191 -0.5090191 :EIG00026: -0.4249007 -0.2547275 -0.1729474 0.2474722 0.2821182 :EIG00031: 0.2871747 0.3049055 0.3049055 0.3372868 0.3372868 :EIG00036: 0.3432545 0.3929506 0.4128263 0.4128263 0.4145928 :EIG00041: 0.4145928 0.4891413 0.5284539 0.5286593 0.5554354 :EIG00046: 0.5554354 0.5712468 0.6801464 0.7543944 0.7543944 :EIG00051: 0.7584612 0.7840537 0.8347423 0.8357417 0.8365528 :EIG00056: 0.8492698 0.8492698 0.8581247 0.8581247 0.8600523 :EIG00061: 0.8630385 0.8678837 0.8678837 0.8752475 0.8839204 :EIG00066: 0.8839204 0.9012231 0.9367630 0.9640029 0.9934265 :EIG00071: 1.0117281 1.0593579 1.0803629 1.0871286 1.0871286 :EIG00076: 1.1081424 1.1081424 1.1833382 1.2511702 1.2511702 :EIG00081: 1.2676179 1.3574105 1.4378111 1.4619078 1.4619078 :EIG00086: 1.5265761 1.5316993 1.5701260 1.5761020 1.5761020 :EIG00091: 1.6793501 1.6793501 1.6915823 1.7608234 1.8685785 :EIG00096: 1.9083304 1.9083304 1.9484714 1.9677737 1.9677737 :EIG00101: 1.9689434 1.9915221 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.422031 2.00000000 :BAN00039: 39 0.378666 0.439196 2.00000000 :BAN00040: 40 0.402221 0.440761 2.00000000 :BAN00041: 41 0.414593 0.458444 2.00000000 :BAN00042: 42 0.440164 0.493522 2.00000000 :BAN00043: 43 0.451221 0.528456 2.00000000 :BAN00044: 44 0.460445 0.546393 1.98226014 :BAN00045: 45 0.494635 0.556994 1.93451822 :BAN00046: 46 0.496423 0.556994 1.90706319 :BAN00047: 47 0.515001 0.657789 0.09439233 :BAN00048: 48 0.517877 0.682066 0.08176611 :BAN00049: 49 0.593729 0.754394 0.00000000 :BAN00050: 50 0.594187 0.754394 0.00000000 :BAN00051: 51 0.743959 0.836391 0.00000000 :BAN00052: 52 0.784054 0.837796 0.00000000 :BAN00053: 53 0.823032 0.843138 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63546 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4261 6.1879 0.0261 2.1205 4.3056 0.0000 1.2683 1.2518 1.1936 2.4743 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3077 0.3816 0.3637 0.3975 6.1154 0.4827 0.0200 0.4240 :VZZ001: EFG INSIDE SPHERE 1 = 1.230773 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606210.0169 0.0101 0.5401 1.0662 0.0000 2.0025 2.0053 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3939 1.5933 0.3969 0.0561 0.4692 0.0098 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.591547 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 1.4808 3.0155 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3257 0.3058 0.0153 0.3535 0.0039 0.3380 :VZZ003: EFG INSIDE SPHERE 3 = 1.247689 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499326 :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 0.1631 1.6794 3.3659 0.0000 0.0453 0.0509 0.0954 0.1924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2741 0.3289 0.3642 0.3266 0.1570 0.3558 :VZZ004: EFG INSIDE SPHERE 4 = 3.753004 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.771640404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5097998384 = 26.0922813748 sum_i Sigma_oo(i)*n(i)/2= 81.4097114633 *n/2= 81.4559901927 :EORB -0.72707663524 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240633587 Ry :2S 001: 2S -59.164409582 Ry :2PP001: 2P* -50.866628690 Ry :2P 001: 2P -49.949206259 Ry :3S 001: 3S -5.835786670 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 575.427 0.000 0.000 -575.427 :1S 002: 1S -860.071951783 Ry :2S 002: 2S -108.204433861 Ry :2PP002: 2P* -96.560982456 Ry :2P 002: 2P -93.873698917 Ry :3S 002: 3S -12.961280382 Ry :3PP002: 3P* -9.050239742 Ry :3P 002: 3P -8.681188740 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544287538 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.130 0.000 0.000 -760.130 :1S 004: 1S -2844.674526844 Ry :2S 004: 2S -451.658687476 Ry :2PP004: 2P* -425.872997346 Ry :2P 004: 2P -395.507643886 Ry :3S 004: 3S -95.663473008 Ry :3PP004: 3P* -84.797516828 Ry :3P 004: 3P -78.879027834 Ry :3DD004: 3D* -59.857199569 Ry :3D 004: 3D -58.591039685 Ry :4S 004: 4S -18.369343782 Ry :4PP004: 4P* -14.372535496 Ry :4P 004: 4P -13.114774039 Ry :4DD004: 4D* -6.566359644 Ry :4D 004: 4D -6.348245025 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.873451 0.000000 14883.081093 14888.954544 :RTO002: 2 39.235424 0.000000 34991.568693 35030.804117 :RTO003: 3 15.200637 0.000000 304.050040 319.250677 :RTO004: 4 321.187404 0.000000 350518.814419 350840.001823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 1 spin 1) 0.0000445 :BIG check (qbig,qrms,qtot) 0.365D-04 0.422D-04 0.445D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10421 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 7.36625 DISTAN 0.0000272 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3959 Expected 0.3456 Next 0.3398 All 0.3445 :INFO : Bounds 0.400D+00 0.200D+00 0.294D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 0.396 PRED 0.346 NEXT 0.340 :INFO : DMIXM and Projections 0.200D+00 0.340D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.848D-04 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.243D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968241 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.869 0.000 0.000 162.869 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.277 0.000 0.000 121.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 162.869 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 162.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.277000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54915E+00 :EFG001: EFG = 1.16562 *10**21 V / m**2 V20 TOT/SRF= 1.00946 -0.03385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58281 0.00000 0.00000 -0.58281 0.00000 0.00000 0.00000 -0.58281 0.00000 0.00000 -0.58281 0.00000 0.00000 0.00000 1.16562 0.00000 0.00000 1.16562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.62172 *10**21 V / m**2 V20 TOT/SRF= -1.40445 -0.02022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81086 0.00000 0.00000 0.81086 0.00000 0.00000 0.00000 0.81086 0.00000 0.00000 0.81086 0.00000 0.00000 0.00000 -1.62172 0.00000 0.00000 -1.62172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64019E+00 :EFG003: EFG = 1.11792 *10**21 V / m**2 V20 TOT/SRF= 0.96814 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55896 0.00000 0.00000 -0.55896 0.00000 0.00000 0.00000 -0.55896 0.00000 0.00000 -0.55896 0.00000 0.00000 0.00000 1.11792 0.00000 0.00000 1.11792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90895E-01 :EFG004: EFG = 3.76576 *10**21 V / m**2 V20 TOT/SRF= 3.26125 0.01317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88288 0.00000 0.00000 -1.88288 0.00000 0.00000 0.00000 -1.88288 0.00000 0.00000 -1.88288 0.00000 0.00000 0.00000 3.76576 0.00000 0.00000 3.76576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.867 0.000 0.000 738.867 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.427 0.000 0.000 881.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054931E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571387E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213149E-02 :DEN : DENSITY INTEGRALS = -19163.639995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19915 -0.29214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63513 0.19915 -0.83428 v5,v5c,v5x -1.05212 -0.29214 -0.75998 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96961 -0.63494 v5,v5c,v5x 0.33467 0.96961 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463570 -3.3463570 -3.3422473 -3.3422473 -3.3386324 :EIG00006: -3.3377610 -1.9680397 -1.9677973 -1.9673672 -1.9673672 :EIG00011: -1.9673099 -1.9673099 -1.9670385 -1.9670185 -1.9663819 :EIG00016: -1.9663361 -1.7303397 -1.7136718 -0.7933075 -0.6951561 :EIG00021: -0.5440884 -0.5440884 -0.5179223 -0.5090214 -0.5090214 :EIG00026: -0.4249028 -0.2547279 -0.1729474 0.2474731 0.2821215 :EIG00031: 0.2871740 0.3049044 0.3049044 0.3372875 0.3372875 :EIG00036: 0.3432567 0.3929552 0.4128267 0.4128267 0.4145921 :EIG00041: 0.4145921 0.4891429 0.5284589 0.5286621 0.5554371 :EIG00046: 0.5554371 0.5712520 0.6801481 0.7543949 0.7543949 :EIG00051: 0.7584596 0.7840508 0.8347432 0.8357395 0.8365523 :EIG00056: 0.8492671 0.8492671 0.8581214 0.8581214 0.8600490 :EIG00061: 0.8630355 0.8678803 0.8678803 0.8752451 0.8839175 :EIG00066: 0.8839175 0.9012216 0.9367608 0.9640025 0.9934241 :EIG00071: 1.0117271 1.0593577 1.0803636 1.0871289 1.0871289 :EIG00076: 1.1081406 1.1081406 1.1833393 1.2511700 1.2511700 :EIG00081: 1.2676164 1.3574101 1.4378135 1.4619088 1.4619088 :EIG00086: 1.5265755 1.5317012 1.5701240 1.5761023 1.5761023 :EIG00091: 1.6793508 1.6793508 1.6915828 1.7608224 1.8685785 :EIG00096: 1.9083293 1.9083293 1.9484705 1.9677747 1.9677747 :EIG00101: 1.9689436 1.9915225 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369624 0.422033 2.00000000 :BAN00039: 39 0.378668 0.439199 2.00000000 :BAN00040: 40 0.402220 0.440763 2.00000000 :BAN00041: 41 0.414592 0.458448 2.00000000 :BAN00042: 42 0.440167 0.493524 2.00000000 :BAN00043: 43 0.451224 0.528461 2.00000000 :BAN00044: 44 0.460447 0.546396 1.98225932 :BAN00045: 45 0.494638 0.556996 1.93451758 :BAN00046: 46 0.496426 0.556996 1.90706166 :BAN00047: 47 0.515004 0.657791 0.09439455 :BAN00048: 48 0.517879 0.682068 0.08176689 :BAN00049: 49 0.593733 0.754395 0.00000000 :BAN00050: 50 0.594191 0.754395 0.00000000 :BAN00051: 51 0.743959 0.836389 0.00000000 :BAN00052: 52 0.784051 0.837794 0.00000000 :BAN00053: 53 0.823029 0.843135 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1794 0.0262 2.1195 4.3063 0.0000 1.2900 1.2618 1.1653 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3966 6.1069 0.4819 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.401301 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606110.0176 0.0102 0.5410 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5931 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839775 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.218937 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499628 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3645 0.3264 0.1571 0.3548 :VZZ004: EFG INSIDE SPHERE 4 = 3.590311 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.787354828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240642382 Ry :2S 001: 2S -59.164415139 Ry :2PP001: 2P* -50.866634829 Ry :2P 001: 2P -49.949212344 Ry :3S 001: 3S -5.835782852 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 575.781 0.000 0.000 -575.781 :1S 002: 1S -860.071919895 Ry :2S 002: 2S -108.204405713 Ry :2PP002: 2P* -96.560953449 Ry :2P 002: 2P -93.873670024 Ry :3S 002: 3S -12.961267984 Ry :3PP002: 3P* -9.050227516 Ry :3P 002: 3P -8.681176834 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544292748 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.179 0.000 0.000 -760.179 :1S 004: 1S -2844.674530399 Ry :2S 004: 2S -451.658691025 Ry :2PP004: 2P* -425.873000908 Ry :2P 004: 2P -395.507647444 Ry :3S 004: 3S -95.663476363 Ry :3PP004: 3P* -84.797520191 Ry :3P 004: 3P -78.879031188 Ry :3DD004: 3D* -59.857202953 Ry :3D 004: 3D -58.591043066 Ry :4S 004: 4S -18.369346983 Ry :4PP004: 4P* -14.372538693 Ry :4P 004: 4P -13.114777228 Ry :4DD004: 4D* -6.566362824 Ry :4D 004: 4D -6.348248202 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.880021 0.000000 14883.081253 14888.961273 :RTO002: 2 39.234941 0.000000 34991.568225 35030.803166 :RTO003: 3 15.200887 0.000000 304.050045 319.250931 :RTO004: 4 321.193911 0.000000 350518.814428 350840.008339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4306782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0328152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8289675 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216096 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968241 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0131194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008491 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001990 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002372 :DIS : CHARGE DISTANCE ( 0.0131194 for atom 1 spin 1) 0.0036012 :BIG check (qbig,qrms,qtot) 0.437D-02 0.465D-02 0.360D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10431 DISTAN 0.0016289 :CHARG: CLM CHARGE TOTAL 7.36625 DISTAN 0.0039742 :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 111.0395 Expected 0.3398 Next 0.0106 All 138.2531 :INFO : Bounds 0.100D+00 0.200D+00 0.940D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 111.039 PRED 0.340 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.106D-01 :DIRP : |BROYD|= 0.794D-03 |PRATT|= 0.247D-02 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.337D-02 |PRATT|= 0.168D-01 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213639 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 163.086 0.000 0.000 163.086 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.248 0.000 0.000 121.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 163.086 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 163.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.248000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54920E+00 :EFG001: EFG = 1.15798 *10**21 V / m**2 V20 TOT/SRF= 1.00284 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57899 0.00000 0.00000 -0.57899 0.00000 0.00000 0.00000 -0.57899 0.00000 0.00000 -0.57899 0.00000 0.00000 0.00000 1.15798 0.00000 0.00000 1.15798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.62455 *10**21 V / m**2 V20 TOT/SRF= -1.40690 -0.02021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81227 0.00000 0.00000 0.81227 0.00000 0.00000 0.00000 0.81227 0.00000 0.00000 0.81227 0.00000 0.00000 0.00000 -1.62455 0.00000 0.00000 -1.62455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64016E+00 :EFG003: EFG = 1.11728 *10**21 V / m**2 V20 TOT/SRF= 0.96760 -0.09379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55864 0.00000 0.00000 -0.55864 0.00000 0.00000 0.00000 -0.55864 0.00000 0.00000 -0.55864 0.00000 0.00000 0.00000 1.11728 0.00000 0.00000 1.11728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90873E-01 :EFG004: EFG = 3.75766 *10**21 V / m**2 V20 TOT/SRF= 3.25423 0.01314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87883 0.00000 0.00000 -1.87883 0.00000 0.00000 0.00000 -1.87883 0.00000 0.00000 -1.87883 0.00000 0.00000 0.00000 3.75766 0.00000 0.00000 3.75766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.962 0.000 0.000 737.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.352 0.000 0.000 882.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570874E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570874E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213240E-02 :DEN : DENSITY INTEGRALS = -19163.630840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19912 -0.29213 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63516 0.19912 -0.83427 v5,v5c,v5x -1.05212 -0.29213 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96961 -0.63494 v5,v5c,v5x 0.33467 0.96961 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3464345 -3.3464345 -3.3423252 -3.3423252 -3.3386578 :EIG00006: -3.3377865 -1.9680447 -1.9678023 -1.9673719 -1.9673719 :EIG00011: -1.9673146 -1.9673146 -1.9670436 -1.9670237 -1.9663864 :EIG00016: -1.9663407 -1.7303668 -1.7136986 -0.7933267 -0.6951756 :EIG00021: -0.5441160 -0.5441160 -0.5179424 -0.5090487 -0.5090487 :EIG00026: -0.4249204 -0.2547105 -0.1729339 0.2474559 0.2821232 :EIG00031: 0.2871537 0.3048850 0.3048850 0.3372815 0.3372815 :EIG00036: 0.3432387 0.3929074 0.4128285 0.4128285 0.4145716 :EIG00041: 0.4145716 0.4891310 0.5283970 0.5286479 0.5554208 :EIG00046: 0.5554208 0.5711798 0.6801417 0.7543806 0.7543806 :EIG00051: 0.7584452 0.7840365 0.8347224 0.8357051 0.8365546 :EIG00056: 0.8492339 0.8492339 0.8580942 0.8580942 0.8600191 :EIG00061: 0.8630146 0.8678511 0.8678511 0.8752154 0.8838832 :EIG00066: 0.8838832 0.9011982 0.9367376 0.9639806 0.9934140 :EIG00071: 1.0117005 1.0593550 1.0803550 1.0871229 1.0871229 :EIG00076: 1.1081312 1.1081312 1.1833274 1.2511622 1.2511622 :EIG00081: 1.2676111 1.3574094 1.4378145 1.4619022 1.4619022 :EIG00086: 1.5265719 1.5316874 1.5701404 1.5761019 1.5761019 :EIG00091: 1.6793363 1.6793363 1.6915997 1.7608197 1.8685826 :EIG00096: 1.9083335 1.9083335 1.9484621 1.9677678 1.9677678 :EIG00101: 1.9689364 1.9914992 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369611 0.422031 2.00000000 :BAN00039: 39 0.378649 0.439178 2.00000000 :BAN00040: 40 0.402201 0.440749 2.00000000 :BAN00041: 41 0.414572 0.458407 2.00000000 :BAN00042: 42 0.440148 0.493511 2.00000000 :BAN00043: 43 0.451203 0.528400 2.00000000 :BAN00044: 44 0.460442 0.546384 1.98223990 :BAN00045: 45 0.494595 0.556981 1.93452776 :BAN00046: 46 0.496392 0.556981 1.90703003 :BAN00047: 47 0.514969 0.657774 0.09441846 :BAN00048: 48 0.517847 0.682059 0.08178385 :BAN00049: 49 0.593686 0.754381 0.00000000 :BAN00050: 50 0.594145 0.754381 0.00000000 :BAN00051: 51 0.743943 0.836358 0.00000000 :BAN00052: 52 0.784037 0.837761 0.00000000 :BAN00053: 53 0.823005 0.843103 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04028 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1797 0.0262 2.1195 4.3063 0.0000 1.2899 1.2620 1.1655 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3040 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3965 6.1073 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.416088 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606010.0176 0.0102 0.5410 1.0650 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5930 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.837931 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.219011 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3364 0.2740 0.3282 0.3645 0.3264 0.1571 0.3547 :VZZ004: EFG INSIDE SPHERE 4 = 3.589916 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.789214513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240773110 Ry :2S 001: 2S -59.164544577 Ry :2PP001: 2P* -50.866765455 Ry :2P 001: 2P -49.949342845 Ry :3S 001: 3S -5.835848643 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 575.345 0.000 0.000 -575.345 :1S 002: 1S -860.071960877 Ry :2S 002: 2S -108.204438111 Ry :2PP002: 2P* -96.560987601 Ry :2P 002: 2P -93.873703944 Ry :3S 002: 3S -12.961274355 Ry :3PP002: 3P* -9.050233679 Ry :3P 002: 3P -8.681182506 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544291780 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.946 0.000 0.000 -760.946 :1S 004: 1S -2844.674575928 Ry :2S 004: 2S -451.658735244 Ry :2PP004: 2P* -425.873045391 Ry :2P 004: 2P -395.507691832 Ry :3S 004: 3S -95.663518150 Ry :3PP004: 3P* -84.797562111 Ry :3P 004: 3P -78.879072951 Ry :3DD004: 3D* -59.857245084 Ry :3D 004: 3D -58.591085146 Ry :4S 004: 4S -18.369383861 Ry :4PP004: 4P* -14.372575311 Ry :4P 004: 4P -13.114813501 Ry :4DD004: 4D* -6.566398346 Ry :4D 004: 4D -6.348283603 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879830 0.000000 14883.082626 14888.962456 :RTO002: 2 39.234788 0.000000 34991.569008 35030.803796 :RTO003: 3 15.200820 0.000000 304.050021 319.250841 :RTO004: 4 321.194423 0.000000 350518.815126 350840.009549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4302547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0331445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8288628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213639 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007843 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002481 :DIS : CHARGE DISTANCE ( 0.0125865 for atom 1 spin 1) 0.0034458 :BIG check (qbig,qrms,qtot) 0.420D-02 0.446D-02 0.345D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10414 DISTAN 0.0015790 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0038218 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9655 Expected 0.0106 Next 0.0098 All 0.9618 :INFO : Bounds 0.104D+00 0.200D+00 0.103D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 0.966 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.104D+00 0.975D-02 :DIRP : |BROYD|= 0.520D-03 |PRATT|= 0.254D-02 ANGLE= 151.5 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.168D-01 ANGLE= 138.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.617 0.000 0.000 162.617 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 0.000 162.617 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 162.617000000 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 -------- --------- :ITE503:503. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54918E+00 :EFG001: EFG = 1.16243 *10**21 V / m**2 V20 TOT/SRF= 1.00669 -0.03386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58121 0.00000 0.00000 -0.58121 0.00000 0.00000 0.00000 -0.58121 0.00000 0.00000 -0.58121 0.00000 0.00000 0.00000 1.16243 0.00000 0.00000 1.16243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.62282 *10**21 V / m**2 V20 TOT/SRF= -1.40541 -0.02021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81141 0.00000 0.00000 0.81141 0.00000 0.00000 0.00000 0.81141 0.00000 0.00000 0.81141 0.00000 0.00000 0.00000 -1.62282 0.00000 0.00000 -1.62282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64017E+00 :EFG003: EFG = 1.11768 *10**21 V / m**2 V20 TOT/SRF= 0.96794 -0.09378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55884 0.00000 0.00000 -0.55884 0.00000 0.00000 0.00000 -0.55884 0.00000 0.00000 -0.55884 0.00000 0.00000 0.00000 1.11768 0.00000 0.00000 1.11768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90878E-01 :EFG004: EFG = 3.76287 *10**21 V / m**2 V20 TOT/SRF= 3.25874 0.01316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88143 0.00000 0.00000 -1.88143 0.00000 0.00000 0.00000 -1.88143 0.00000 0.00000 -1.88143 0.00000 0.00000 0.00000 3.76287 0.00000 0.00000 3.76287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.285 0.000 0.000 738.285 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.205 0.000 0.000 882.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213199E-02 :DEN : DENSITY INTEGRALS = -19163.634808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19913 -0.29213 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63515 0.19913 -0.83427 v5,v5c,v5x -1.05211 -0.29213 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96961 -0.63494 v5,v5c,v5x 0.33467 0.96961 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463914 -3.3463914 -3.3422819 -3.3422819 -3.3386469 :EIG00006: -3.3377755 -1.9680315 -1.9677891 -1.9673590 -1.9673590 :EIG00011: -1.9673017 -1.9673017 -1.9670303 -1.9670104 -1.9663736 :EIG00016: -1.9663279 -1.7303605 -1.7136924 -0.7933235 -0.6951726 :EIG00021: -0.5441091 -0.5441091 -0.5179386 -0.5090418 -0.5090418 :EIG00026: -0.4249172 -0.2547131 -0.1729340 0.2474620 0.2821263 :EIG00031: 0.2871576 0.3048887 0.3048887 0.3372877 0.3372877 :EIG00036: 0.3432498 0.3929380 0.4128326 0.4128326 0.4145761 :EIG00041: 0.4145761 0.4891376 0.5284333 0.5286558 0.5554320 :EIG00046: 0.5554320 0.5712219 0.6801460 0.7543905 0.7543905 :EIG00051: 0.7584498 0.7840394 0.8347366 0.8357131 0.8365546 :EIG00056: 0.8492420 0.8492420 0.8581002 0.8581002 0.8600263 :EIG00061: 0.8630192 0.8678575 0.8678575 0.8752223 0.8838915 :EIG00066: 0.8838915 0.9012048 0.9367430 0.9639866 0.9934149 :EIG00071: 1.0117077 1.0593562 1.0803573 1.0871260 1.0871260 :EIG00076: 1.1081332 1.1081332 1.1833310 1.2511658 1.2511658 :EIG00081: 1.2676114 1.3574103 1.4378165 1.4619057 1.4619057 :EIG00086: 1.5265785 1.5316926 1.5701368 1.5761034 1.5761034 :EIG00091: 1.6793416 1.6793416 1.6915953 1.7608210 1.8685807 :EIG00096: 1.9083327 1.9083327 1.9484641 1.9677716 1.9677716 :EIG00101: 1.9689391 1.9915080 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369620 0.422036 2.00000000 :BAN00039: 39 0.378657 0.439191 2.00000000 :BAN00040: 40 0.402205 0.440759 2.00000000 :BAN00041: 41 0.414576 0.458433 2.00000000 :BAN00042: 42 0.440161 0.493518 2.00000000 :BAN00043: 43 0.451216 0.528436 2.00000000 :BAN00044: 44 0.460447 0.546391 1.98225329 :BAN00045: 45 0.494621 0.556991 1.93452102 :BAN00046: 46 0.496412 0.556991 1.90705045 :BAN00047: 47 0.514991 0.657784 0.09440398 :BAN00048: 48 0.517866 0.682065 0.08177125 :BAN00049: 49 0.593713 0.754391 0.00000000 :BAN00050: 50 0.594172 0.754391 0.00000000 :BAN00051: 51 0.743953 0.836366 0.00000000 :BAN00052: 52 0.784039 0.837769 0.00000000 :BAN00053: 53 0.823011 0.843111 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1796 0.0262 2.1195 4.3063 0.0000 1.2900 1.2619 1.1654 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3966 6.1071 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.407040 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606010.0176 0.0102 0.5410 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5931 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.838950 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.218911 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3645 0.3264 0.1571 0.3547 :VZZ004: EFG INSIDE SPHERE 4 = 3.590203 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.788129997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240716349 Ry :2S 001: 2S -59.164485104 Ry :2PP001: 2P* -50.866705927 Ry :2P 001: 2P -49.949283330 Ry :3S 001: 3S -5.835813665 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 575.479 0.000 0.000 -575.479 :1S 002: 1S -860.071928398 Ry :2S 002: 2S -108.204410275 Ry :2PP002: 2P* -96.560958832 Ry :2P 002: 2P -93.873675298 Ry :3S 002: 3S -12.961260357 Ry :3PP002: 3P* -9.050219808 Ry :3P 002: 3P -8.681168904 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544297195 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.834 0.000 0.000 -760.834 :1S 004: 1S -2844.674566210 Ry :2S 004: 2S -451.658725759 Ry :2PP004: 2P* -425.873035867 Ry :2P 004: 2P -395.507682323 Ry :3S 004: 3S -95.663508983 Ry :3PP004: 3P* -84.797552925 Ry :3P 004: 3P -78.879063790 Ry :3DD004: 3D* -59.857235874 Ry :3D 004: 3D -58.591075943 Ry :4S 004: 4S -18.369375600 Ry :4PP004: 4P* -14.372567104 Ry :4P 004: 4P -13.114805364 Ry :4DD004: 4D* -6.566390369 Ry :4D 004: 4D -6.348275652 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879908 0.000000 14883.082095 14888.962003 :RTO002: 2 39.234703 0.000000 34991.568585 35030.803288 :RTO003: 3 15.200850 0.000000 304.050030 319.250880 :RTO004: 4 321.194358 0.000000 350518.814987 350840.009344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4304687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0329793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8289003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001826 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002521 :DIS : CHARGE DISTANCE ( 0.0128423 for atom 1 spin 1) 0.0035195 :BIG check (qbig,qrms,qtot) 0.428D-02 0.455D-02 0.352D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10424 DISTAN 0.0016107 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0039016 :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0205 Expected 0.0098 Next 0.0106 All 1.0209 :INFO : Bounds 0.102D+00 0.200D+00 0.945D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 1.020 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.102D+00 0.106D-01 :DIRP : |BROYD|= 0.742D-03 |PRATT|= 0.259D-02 ANGLE= 163.9 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.169D-01 ANGLE= 145.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.806 0.000 0.000 162.806 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 0.000 162.806 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 162.806000000 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 -------- --------- :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 = 0.54914E+00 :EFG001: EFG = 1.17289 *10**21 V / m**2 V20 TOT/SRF= 1.01575 -0.03382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58645 0.00000 0.00000 -0.58645 0.00000 0.00000 0.00000 -0.58645 0.00000 0.00000 -0.58645 0.00000 0.00000 0.00000 1.17289 0.00000 0.00000 1.17289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.61602 *10**21 V / m**2 V20 TOT/SRF= -1.39952 -0.02018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.80801 0.00000 0.00000 0.80801 0.00000 0.00000 0.00000 0.80801 0.00000 0.00000 0.80801 0.00000 0.00000 0.00000 -1.61602 0.00000 0.00000 -1.61602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64018E+00 :EFG003: EFG = 1.11864 *10**21 V / m**2 V20 TOT/SRF= 0.96877 -0.09378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55932 0.00000 0.00000 -0.55932 0.00000 0.00000 0.00000 -0.55932 0.00000 0.00000 -0.55932 0.00000 0.00000 0.00000 1.11864 0.00000 0.00000 1.11864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90892E-01 :EFG004: EFG = 3.76860 *10**21 V / m**2 V20 TOT/SRF= 3.26370 0.01318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88430 0.00000 0.00000 -1.88430 0.00000 0.00000 0.00000 -1.88430 0.00000 0.00000 -1.88430 0.00000 0.00000 0.00000 3.76860 0.00000 0.00000 3.76860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.049 0.000 0.000 738.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.016 0.000 0.000 882.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4055534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4055534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571800E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655576E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655576E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213152E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213152E-02 :DEN : DENSITY INTEGRALS = -19163.641489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19914 -0.29213 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.19914 -0.83427 v5,v5c,v5x -1.05211 -0.29213 -0.75998 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33468 0.96962 -0.63494 v5,v5c,v5x 0.33468 0.96962 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3463166 -3.3463166 -3.3422068 -3.3422068 -3.3386322 :EIG00006: -3.3377608 -1.9680210 -1.9677785 -1.9673519 -1.9673519 :EIG00011: -1.9672945 -1.9672945 -1.9670196 -1.9669996 -1.9663678 :EIG00016: -1.9663221 -1.7303443 -1.7136761 -0.7933126 -0.6951621 :EIG00021: -0.5440925 -0.5440925 -0.5179269 -0.5090249 -0.5090249 :EIG00026: -0.4249071 -0.2547166 -0.1729333 0.2474742 0.2821269 :EIG00031: 0.2871689 0.3048995 0.3048995 0.3372978 0.3372978 :EIG00036: 0.3432690 0.3929883 0.4128393 0.4128393 0.4145882 :EIG00041: 0.4145882 0.4891462 0.5284961 0.5286653 0.5554495 :EIG00046: 0.5554495 0.5712935 0.6801523 0.7544084 0.7544084 :EIG00051: 0.7584608 0.7840494 0.8347630 0.8357312 0.8365551 :EIG00056: 0.8492612 0.8492612 0.8581165 0.8581165 0.8600446 :EIG00061: 0.8630325 0.8678745 0.8678745 0.8752389 0.8839114 :EIG00066: 0.8839114 0.9012199 0.9367559 0.9639987 0.9934204 :EIG00071: 1.0117229 1.0593584 1.0803618 1.0871315 1.0871315 :EIG00076: 1.1081399 1.1081399 1.1833365 1.2511734 1.2511734 :EIG00081: 1.2676148 1.3574138 1.4378177 1.4619109 1.4619109 :EIG00086: 1.5265913 1.5316989 1.5701326 1.5761053 1.5761053 :EIG00091: 1.6793513 1.6793513 1.6915858 1.7608255 1.8685768 :EIG00096: 1.9083324 1.9083324 1.9484695 1.9677774 1.9677774 :EIG00101: 1.9689433 1.9915241 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369634 0.422042 2.00000000 :BAN00039: 39 0.378673 0.439210 2.00000000 :BAN00040: 40 0.402216 0.440773 2.00000000 :BAN00041: 41 0.414588 0.458474 2.00000000 :BAN00042: 42 0.440180 0.493527 2.00000000 :BAN00043: 43 0.451235 0.528499 2.00000000 :BAN00044: 44 0.460453 0.546399 1.98227967 :BAN00045: 45 0.494646 0.557008 1.93451030 :BAN00046: 46 0.496444 0.557008 1.90709052 :BAN00047: 47 0.515029 0.657803 0.09436843 :BAN00048: 48 0.517899 0.682075 0.08173957 :BAN00049: 49 0.593759 0.754408 0.00000000 :BAN00050: 50 0.594217 0.754408 0.00000000 :BAN00051: 51 0.743971 0.836383 0.00000000 :BAN00052: 52 0.784049 0.837787 0.00000000 :BAN00053: 53 0.823027 0.843129 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1793 0.0262 2.1195 4.3063 0.0000 1.2901 1.2617 1.1652 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3966 6.1068 0.4819 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.389843 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606110.0176 0.0102 0.5410 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6792 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5931 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.841582 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421615 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.218749 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3645 0.3264 0.1571 0.3548 :VZZ004: EFG INSIDE SPHERE 4 = 3.590498 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.786442035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240582510 Ry :2S 001: 2S -59.164354990 Ry :2PP001: 2P* -50.866574119 Ry :2P 001: 2P -49.949151695 Ry :3S 001: 3S -5.835753770 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 575.233 0.000 0.000 -575.233 :1S 002: 1S -860.071920373 Ry :2S 002: 2S -108.204404172 Ry :2PP002: 2P* -96.560952557 Ry :2P 002: 2P -93.873669045 Ry :3S 002: 3S -12.961251827 Ry :3PP002: 3P* -9.050211256 Ry :3P 002: 3P -8.681160296 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544290197 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.651 0.000 0.000 -760.651 :1S 004: 1S -2844.674544936 Ry :2S 004: 2S -451.658704624 Ry :2PP004: 2P* -425.873014698 Ry :2P 004: 2P -395.507661166 Ry :3S 004: 3S -95.663488226 Ry :3PP004: 3P* -84.797532146 Ry :3P 004: 3P -78.879043039 Ry :3DD004: 3D* -59.857215059 Ry :3D 004: 3D -58.591055137 Ry :4S 004: 4S -18.369355978 Ry :4PP004: 4P* -14.372547557 Ry :4P 004: 4P -13.114785913 Ry :4DD004: 4D* -6.566371136 Ry :4D 004: 4D -6.348256453 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.880105 0.000000 14883.080662 14888.960767 :RTO002: 2 39.234535 0.000000 34991.568624 35030.803160 :RTO003: 3 15.200866 0.000000 304.050034 319.250901 :RTO004: 4 321.194144 0.000000 350518.814855 350840.009000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4308393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0327186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8289596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216150 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0132968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001975 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002469 :DIS : CHARGE DISTANCE ( 0.0132968 for atom 1 spin 1) 0.0036413 :BIG check (qbig,qrms,qtot) 0.443D-02 0.471D-02 0.364D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10421 DISTAN 0.0016624 :CHARG: CLM CHARGE TOTAL 7.36625 DISTAN 0.0040345 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0331 Expected 0.0106 Next 0.0046 All 1.0340 :INFO : Bounds 0.985D-01 0.200D+00 0.216D+02 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.033 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.985D-01 0.464D-02 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.262D-02 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.608D-02 |PRATT|= 0.169D-01 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.816 0.000 0.000 162.816 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 0.000 162.816 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 162.816000000 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 -------- --------- :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 = 0.54919E+00 :EFG001: EFG = 1.15499 *10**21 V / m**2 V20 TOT/SRF= 1.00025 -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 -0.57750 0.00000 0.00000 -0.57750 0.00000 0.00000 0.00000 -0.57750 0.00000 0.00000 -0.57750 0.00000 0.00000 0.00000 1.15499 0.00000 0.00000 1.15499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.63071 *10**21 V / m**2 V20 TOT/SRF= -1.41224 -0.02028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81536 0.00000 0.00000 0.81536 0.00000 0.00000 0.00000 0.81536 0.00000 0.00000 0.81536 0.00000 0.00000 0.00000 -1.63071 0.00000 0.00000 -1.63071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64018E+00 :EFG003: EFG = 1.11668 *10**21 V / m**2 V20 TOT/SRF= 0.96707 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55834 0.00000 0.00000 -0.55834 0.00000 0.00000 0.00000 -0.55834 0.00000 0.00000 -0.55834 0.00000 0.00000 0.00000 1.11668 0.00000 0.00000 1.11668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90880E-01 :EFG004: EFG = 3.75732 *10**21 V / m**2 V20 TOT/SRF= 3.25394 0.01315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87866 0.00000 0.00000 -1.87866 0.00000 0.00000 0.00000 -1.87866 0.00000 0.00000 -1.87866 0.00000 0.00000 0.00000 3.75732 0.00000 0.00000 3.75732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.380 0.000 0.000 739.380 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.756 0.000 0.000 881.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053466E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570710E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570710E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655586E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213201E-02 :DEN : DENSITY INTEGRALS = -19163.633011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19913 -0.29214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.19913 -0.83428 v5,v5c,v5x -1.05214 -0.29214 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96960 -0.63493 v5,v5c,v5x 0.33467 0.96960 -0.63493 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3464542 -3.3464542 -3.3423449 -3.3423449 -3.3386582 :EIG00006: -3.3377869 -1.9680449 -1.9678024 -1.9673676 -1.9673676 :EIG00011: -1.9673103 -1.9673103 -1.9670439 -1.9670239 -1.9663805 :EIG00016: -1.9663348 -1.7303554 -1.7136875 -0.7933230 -0.6951739 :EIG00021: -0.5441052 -0.5441052 -0.5179330 -0.5090383 -0.5090383 :EIG00026: -0.4249142 -0.2547242 -0.1729474 0.2474566 0.2821196 :EIG00031: 0.2871576 0.3048886 0.3048886 0.3372707 0.3372707 :EIG00036: 0.3432303 0.3928869 0.4128150 0.4128150 0.4145731 :EIG00041: 0.4145731 0.4891261 0.5283771 0.5286464 0.5554103 :EIG00046: 0.5554103 0.5711577 0.6801407 0.7543716 0.7543716 :EIG00051: 0.7584473 0.7840413 0.8347094 0.8357217 0.8365521 :EIG00056: 0.8492485 0.8492485 0.8581062 0.8581062 0.8600316 :EIG00061: 0.8630233 0.8678644 0.8678644 0.8752294 0.8838981 :EIG00066: 0.8838981 0.9012065 0.9367476 0.9639903 0.9934186 :EIG00071: 1.0117119 1.0593530 1.0803587 1.0871221 1.0871221 :EIG00076: 1.1081331 1.1081331 1.1833333 1.2511606 1.2511606 :EIG00081: 1.2676111 1.3574070 1.4378134 1.4619034 1.4619034 :EIG00086: 1.5265578 1.5316954 1.5701283 1.5760985 1.5760985 :EIG00091: 1.6793394 1.6793394 1.6915922 1.7608171 1.8685824 :EIG00096: 1.9083290 1.9083290 1.9484651 1.9677681 1.9677681 :EIG00101: 1.9689390 1.9915028 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369605 0.422023 2.00000000 :BAN00039: 39 0.378645 0.439169 2.00000000 :BAN00040: 40 0.402203 0.440740 2.00000000 :BAN00041: 41 0.414573 0.458391 2.00000000 :BAN00042: 42 0.440137 0.493506 2.00000000 :BAN00043: 43 0.451197 0.528380 2.00000000 :BAN00044: 44 0.460439 0.546382 1.98222561 :BAN00045: 45 0.494580 0.556970 1.93453487 :BAN00046: 46 0.496381 0.556970 1.90700994 :BAN00047: 47 0.514954 0.657767 0.09443256 :BAN00048: 48 0.517834 0.682056 0.08179702 :BAN00049: 49 0.593671 0.754372 0.00000000 :BAN00050: 50 0.594130 0.754372 0.00000000 :BAN00051: 51 0.743936 0.836372 0.00000000 :BAN00052: 52 0.784041 0.837776 0.00000000 :BAN00053: 53 0.823013 0.843118 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04027 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1798 0.0262 2.1195 4.3063 0.0000 1.2899 1.2621 1.1655 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3040 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3965 6.1073 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.421399 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606010.0176 0.0102 0.5410 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5930 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.836046 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421611 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.219131 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499609 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3645 0.3264 0.1571 0.3547 :VZZ004: EFG INSIDE SPHERE 4 = 3.590015 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.789433952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240780724 Ry :2S 001: 2S -59.164561862 Ry :2PP001: 2P* -50.866781745 Ry :2P 001: 2P -49.949359219 Ry :3S 001: 3S -5.835862326 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 576.240 0.000 0.000 -576.240 :1S 002: 1S -860.071915242 Ry :2S 002: 2S -108.204400169 Ry :2PP002: 2P* -96.560947835 Ry :2P 002: 2P -93.873664420 Ry :3S 002: 3S -12.961269816 Ry :3PP002: 3P* -9.050229452 Ry :3P 002: 3P -8.681178934 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544315502 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.491 0.000 0.000 -760.491 :1S 004: 1S -2844.674550187 Ry :2S 004: 2S -451.658710639 Ry :2PP004: 2P* -425.873020561 Ry :2P 004: 2P -395.507667084 Ry :3S 004: 3S -95.663495633 Ry :3PP004: 3P* -84.797539482 Ry :3P 004: 3P -78.879050454 Ry :3DD004: 3D* -59.857222273 Ry :3D 004: 3D -58.591062378 Ry :4S 004: 4S -18.369365326 Ry :4PP004: 4P* -14.372556975 Ry :4P 004: 4P -13.114795433 Ry :4DD004: 4D* -6.566380853 Ry :4D 004: 4D -6.348266204 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879839 0.000000 14883.082609 14888.962447 :RTO002: 2 39.235056 0.000000 34991.568033 35030.803089 :RTO003: 3 15.200905 0.000000 304.050049 319.250954 :RTO004: 4 321.193934 0.000000 350518.814538 350840.008472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4301504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0331908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8288731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008041 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002063 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002271 :DIS : CHARGE DISTANCE ( 0.0125313 for atom 1 spin 1) 0.0034422 :BIG check (qbig,qrms,qtot) 0.418D-02 0.444D-02 0.344D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10430 DISTAN 0.0015579 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0037973 :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9392 Expected 0.0046 Next 0.0048 All 0.9411 :INFO : Bounds 0.105D+00 0.200D+00 0.210D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.186 RED 0.939 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.105D+00 0.475D-02 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.264D-02 ANGLE= 164.7 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.169D-01 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 163.140 0.000 0.000 163.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.265 0.000 0.000 121.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 163.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 163.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.265000000 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 = 0.54917E+00 :EFG001: EFG = 1.16333 *10**21 V / m**2 V20 TOT/SRF= 1.00747 -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 -0.58166 0.00000 0.00000 -0.58166 0.00000 0.00000 0.00000 -0.58166 0.00000 0.00000 -0.58166 0.00000 0.00000 0.00000 1.16333 0.00000 0.00000 1.16333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.62756 *10**21 V / m**2 V20 TOT/SRF= -1.40951 -0.02027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81378 0.00000 0.00000 0.81378 0.00000 0.00000 0.00000 0.81378 0.00000 0.00000 0.81378 0.00000 0.00000 0.00000 -1.62756 0.00000 0.00000 -1.62756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64019E+00 :EFG003: EFG = 1.11712 *10**21 V / m**2 V20 TOT/SRF= 0.96746 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55856 0.00000 0.00000 -0.55856 0.00000 0.00000 0.00000 -0.55856 0.00000 0.00000 -0.55856 0.00000 0.00000 0.00000 1.11712 0.00000 0.00000 1.11712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90886E-01 :EFG004: EFG = 3.76101 *10**21 V / m**2 V20 TOT/SRF= 3.25713 0.01316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.88050 0.00000 0.00000 -1.88050 0.00000 0.00000 0.00000 -1.88050 0.00000 0.00000 -1.88050 0.00000 0.00000 0.00000 3.76101 0.00000 0.00000 3.76101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.415 0.000 0.000 739.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.814 0.000 0.000 881.814 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054309E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4054309E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655635E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213187E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213187E-02 :DEN : DENSITY INTEGRALS = -19163.636358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19914 -0.29214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63513 0.19914 -0.83428 v5,v5c,v5x -1.05213 -0.29214 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96961 -0.63494 v5,v5c,v5x 0.33467 0.96961 -0.63494 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3464044 -3.3464044 -3.3422950 -3.3422950 -3.3386521 :EIG00006: -3.3377808 -1.9680361 -1.9677936 -1.9673602 -1.9673602 :EIG00011: -1.9673029 -1.9673029 -1.9670350 -1.9670150 -1.9663736 :EIG00016: -1.9663279 -1.7303496 -1.7136817 -0.7933156 -0.6951648 :EIG00021: -0.5440985 -0.5440985 -0.5179297 -0.5090317 -0.5090317 :EIG00026: -0.4249099 -0.2547252 -0.1729459 0.2474658 0.2821219 :EIG00031: 0.2871659 0.3048962 0.3048962 0.3372781 0.3372781 :EIG00036: 0.3432449 0.3929233 0.4128204 0.4128204 0.4145823 :EIG00041: 0.4145823 0.4891313 0.5284205 0.5286528 0.5554220 :EIG00046: 0.5554220 0.5712071 0.6801458 0.7543826 0.7543826 :EIG00051: 0.7584519 0.7840445 0.8347267 0.8357282 0.8365517 :EIG00056: 0.8492555 0.8492555 0.8581115 0.8581115 0.8600379 :EIG00061: 0.8630272 0.8678699 0.8678699 0.8752353 0.8839053 :EIG00066: 0.8839053 0.9012131 0.9367520 0.9639956 0.9934198 :EIG00071: 1.0117184 1.0593546 1.0803619 1.0871257 1.0871257 :EIG00076: 1.1081356 1.1081356 1.1833363 1.2511654 1.2511654 :EIG00081: 1.2676128 1.3574087 1.4378155 1.4619068 1.4619068 :EIG00086: 1.5265665 1.5316986 1.5701258 1.5760999 1.5760999 :EIG00091: 1.6793456 1.6793456 1.6915868 1.7608197 1.8685797 :EIG00096: 1.9083283 1.9083283 1.9484673 1.9677720 1.9677720 :EIG00101: 1.9689409 1.9915122 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369616 0.422028 2.00000000 :BAN00039: 39 0.378658 0.439183 2.00000000 :BAN00040: 40 0.402211 0.440750 2.00000000 :BAN00041: 41 0.414582 0.458420 2.00000000 :BAN00042: 42 0.440151 0.493512 2.00000000 :BAN00043: 43 0.451210 0.528423 2.00000000 :BAN00044: 44 0.460445 0.546388 1.98224394 :BAN00045: 45 0.494610 0.556981 1.93452975 :BAN00046: 46 0.496403 0.556981 1.90703982 :BAN00047: 47 0.514981 0.657779 0.09441112 :BAN00048: 48 0.517856 0.682064 0.08177537 :BAN00049: 49 0.593702 0.754383 0.00000000 :BAN00050: 50 0.594160 0.754383 0.00000000 :BAN00051: 51 0.743947 0.836378 0.00000000 :BAN00052: 52 0.784044 0.837783 0.00000000 :BAN00053: 53 0.823019 0.843124 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.033863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1796 0.0262 2.1195 4.3063 0.0000 1.2900 1.2619 1.1654 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3039 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3965 6.1071 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.408867 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606010.0176 0.0102 0.5410 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5931 0.3960 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.837499 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421607 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3748 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.219042 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3645 0.3264 0.1571 0.3548 :VZZ004: EFG INSIDE SPHERE 4 = 3.590309 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.788301544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240727347 Ry :2S 001: 2S -59.164499634 Ry :2PP001: 2P* -50.866720116 Ry :2P 001: 2P -49.949297547 Ry :3S 001: 3S -5.835824335 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 576.191 0.000 0.000 -576.191 :1S 002: 1S -860.071907021 Ry :2S 002: 2S -108.204392843 Ry :2PP002: 2P* -96.560940443 Ry :2P 002: 2P -93.873657038 Ry :3S 002: 3S -12.961261559 Ry :3PP002: 3P* -9.050221217 Ry :3P 002: 3P -8.681170692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544302403 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.548 0.000 0.000 -760.548 :1S 004: 1S -2844.674544610 Ry :2S 004: 2S -451.658704910 Ry :2PP004: 2P* -425.873014870 Ry :2P 004: 2P -395.507661379 Ry :3S 004: 3S -95.663489537 Ry :3PP004: 3P* -84.797533402 Ry :3P 004: 3P -78.879044359 Ry :3DD004: 3D* -59.857216228 Ry :3D 004: 3D -58.591056326 Ry :4S 004: 4S -18.369359053 Ry :4PP004: 4P* -14.372550710 Ry :4P 004: 4P -13.114789173 Ry :4DD004: 4D* -6.566374621 Ry :4D 004: 4D -6.348259975 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879924 0.000000 14883.082126 14888.962050 :RTO002: 2 39.234934 0.000000 34991.568034 35030.802969 :RTO003: 3 15.200890 0.000000 304.050044 319.250935 :RTO004: 4 321.193987 0.000000 350518.814567 350840.008555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4304051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0330170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8289108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216065 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8283121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001987 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002365 :DIS : CHARGE DISTANCE ( 0.0128077 for atom 1 spin 1) 0.0035160 :BIG check (qbig,qrms,qtot) 0.427D-02 0.454D-02 0.352D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10434 DISTAN 0.0015904 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0038797 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0213 Expected 0.0048 Next 0.0046 All 1.0217 :INFO : Bounds 0.102D+00 0.200D+00 0.216D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.374 RED 1.021 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.462D-02 :DIRP : |BROYD|= 0.762D-03 |PRATT|= 0.276D-02 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.169D-01 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282713 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 163.224 0.000 0.000 163.224 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.266 0.000 0.000 121.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 163.224 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 163.224000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.266000000 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 = 0.54919E+00 :EFG001: EFG = 1.15059 *10**21 V / m**2 V20 TOT/SRF= 0.99644 -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 -0.57529 0.00000 0.00000 -0.57529 0.00000 0.00000 0.00000 -0.57529 0.00000 0.00000 -0.57529 0.00000 0.00000 0.00000 1.15059 0.00000 0.00000 1.15059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.63161 *10**21 V / m**2 V20 TOT/SRF= -1.41302 -0.02028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81581 0.00000 0.00000 0.81581 0.00000 0.00000 0.00000 0.81581 0.00000 0.00000 0.81581 0.00000 0.00000 0.00000 -1.63161 0.00000 0.00000 -1.63161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64018E+00 :EFG003: EFG = 1.11652 *10**21 V / m**2 V20 TOT/SRF= 0.96694 -0.09377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55826 0.00000 0.00000 -0.55826 0.00000 0.00000 0.00000 -0.55826 0.00000 0.00000 -0.55826 0.00000 0.00000 0.00000 1.11652 0.00000 0.00000 1.11652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90882E-01 :EFG004: EFG = 3.75546 *10**21 V / m**2 V20 TOT/SRF= 3.25232 0.01314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87773 0.00000 0.00000 -1.87773 0.00000 0.00000 0.00000 -1.87773 0.00000 0.00000 -1.87773 0.00000 0.00000 0.00000 3.75546 0.00000 0.00000 3.75546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.345 0.000 0.000 739.345 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.443 0.000 0.000 881.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4053006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655543E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655543E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213209E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213209E-02 :DEN : DENSITY INTEGRALS = -19163.631936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19914 -0.29215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.19914 -0.83428 v5,v5c,v5x -1.05215 -0.29215 -0.75999 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96960 -0.63493 v5,v5c,v5x 0.33467 0.96960 -0.63493 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3464773 -3.3464773 -3.3423681 -3.3423681 -3.3386591 :EIG00006: -3.3377878 -1.9680572 -1.9678147 -1.9673796 -1.9673796 :EIG00011: -1.9673223 -1.9673223 -1.9670562 -1.9670362 -1.9663924 :EIG00016: -1.9663466 -1.7303533 -1.7136854 -0.7933196 -0.6951698 :EIG00021: -0.5441034 -0.5441034 -0.5179304 -0.5090367 -0.5090367 :EIG00026: -0.4249115 -0.2547279 -0.1729527 0.2474556 0.2821156 :EIG00031: 0.2871606 0.3048918 0.3048918 0.3372659 0.3372659 :EIG00036: 0.3432234 0.3928676 0.4128096 0.4128096 0.4145757 :EIG00041: 0.4145757 0.4891234 0.5283556 0.5286429 0.5554036 :EIG00046: 0.5554036 0.5711335 0.6801378 0.7543653 0.7543653 :EIG00051: 0.7584470 0.7840425 0.8347000 0.8357247 0.8365515 :EIG00056: 0.8492505 0.8492505 0.8581084 0.8581084 0.8600334 :EIG00061: 0.8630249 0.8678668 0.8678668 0.8752316 0.8839003 :EIG00066: 0.8839003 0.9012071 0.9367494 0.9639912 0.9934207 :EIG00071: 1.0117132 1.0593525 1.0803590 1.0871206 1.0871206 :EIG00076: 1.1081342 1.1081342 1.1833339 1.2511592 1.2511592 :EIG00081: 1.2676125 1.3574058 1.4378102 1.4619016 1.4619016 :EIG00086: 1.5265513 1.5316950 1.5701264 1.5760971 1.5760971 :EIG00091: 1.6793386 1.6793386 1.6915918 1.7608158 1.8685835 :EIG00096: 1.9083285 1.9083285 1.9484655 1.9677663 1.9677663 :EIG00101: 1.9689389 1.9915012 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369599 0.422017 2.00000000 :BAN00039: 39 0.378642 0.439162 2.00000000 :BAN00040: 40 0.402206 0.440734 2.00000000 :BAN00041: 41 0.414576 0.458376 2.00000000 :BAN00042: 42 0.440130 0.493504 2.00000000 :BAN00043: 43 0.451190 0.528358 2.00000000 :BAN00044: 44 0.460435 0.546379 1.98221612 :BAN00045: 45 0.494565 0.556964 1.93453737 :BAN00046: 46 0.496370 0.556964 1.90699477 :BAN00047: 47 0.514940 0.657761 0.09444287 :BAN00048: 48 0.517823 0.682052 0.08180887 :BAN00049: 49 0.593656 0.754365 0.00000000 :BAN00050: 50 0.594115 0.754365 0.00000000 :BAN00051: 51 0.743930 0.836374 0.00000000 :BAN00052: 52 0.784042 0.837779 0.00000000 :BAN00053: 53 0.823014 0.843120 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04026 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4258 6.1799 0.0262 2.1195 4.3063 0.0000 1.2899 1.2622 1.1656 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3040 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3965 6.1074 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.427762 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.606010.0176 0.0102 0.5409 1.0651 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3920 1.5930 0.3959 0.0568 0.4686 0.0098 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.835540 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421600 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3747 4.3259 0.3057 0.0153 0.3532 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.219215 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499601 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1632 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3644 0.3264 0.1570 0.3547 :VZZ004: EFG INSIDE SPHERE 4 = 3.589794 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.789995310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240792200 Ry :2S 001: 2S -59.164580428 Ry :2PP001: 2P* -50.866799518 Ry :2P 001: 2P -49.949377061 Ry :3S 001: 3S -5.835878906 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 576.249 0.000 0.000 -576.249 :1S 002: 1S -860.071929789 Ry :2S 002: 2S -108.204413913 Ry :2PP002: 2P* -96.560961689 Ry :2P 002: 2P -93.873678260 Ry :3S 002: 3S -12.961282277 Ry :3PP002: 3P* -9.050241862 Ry :3P 002: 3P -8.681191303 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544310420 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.213 0.000 0.000 -760.213 :1S 004: 1S -2844.674545471 Ry :2S 004: 2S -451.658706221 Ry :2PP004: 2P* -425.873016074 Ry :2P 004: 2P -395.507662621 Ry :3S 004: 3S -95.663491867 Ry :3PP004: 3P* -84.797535682 Ry :3P 004: 3P -78.879046689 Ry :3DD004: 3D* -59.857218415 Ry :3D 004: 3D -58.591058532 Ry :4S 004: 4S -18.369362337 Ry :4PP004: 4P* -14.372554012 Ry :4P 004: 4P -13.114792510 Ry :4DD004: 4D* -6.566378000 Ry :4D 004: 4D -6.348263363 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879821 0.000000 14883.082642 14888.962463 :RTO002: 2 39.235222 0.000000 34991.568092 35030.803315 :RTO003: 3 15.200897 0.000000 304.050048 319.250946 :RTO004: 4 321.193869 0.000000 350518.814428 350840.008297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4300560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0332608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8288687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216004 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282713 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001966 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002207 :DIS : CHARGE DISTANCE ( 0.0124302 for atom 1 spin 1) 0.0034135 :BIG check (qbig,qrms,qtot) 0.414D-02 0.441D-02 0.341D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10427 DISTAN 0.0015426 :CHARG: CLM CHARGE TOTAL 7.36626 DISTAN 0.0037642 :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9701 Expected 0.0046 Next 0.0060 All 0.9702 :INFO : Bounds 0.106D+00 0.200D+00 0.168D+02 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.543 RED 0.970 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.106D+00 0.596D-02 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.287D-02 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.393D-02 |PRATT|= 0.169D-01 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 163.096 0.000 0.000 163.096 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.230 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 163.096 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 163.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.230000000 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 = 0.54922E+00 :EFG001: EFG = 1.13727 *10**21 V / m**2 V20 TOT/SRF= 0.98491 -0.03395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56864 0.00000 0.00000 -0.56864 0.00000 0.00000 0.00000 -0.56864 0.00000 0.00000 -0.56864 0.00000 0.00000 0.00000 1.13727 0.00000 0.00000 1.13727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.63827 *10**21 V / m**2 V20 TOT/SRF= -1.41878 -0.02032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.81914 0.00000 0.00000 0.81914 0.00000 0.00000 0.00000 0.81914 0.00000 0.00000 0.81914 0.00000 0.00000 0.00000 -1.63827 0.00000 0.00000 -1.63827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64018E+00 :EFG003: EFG = 1.11560 *10**21 V / m**2 V20 TOT/SRF= 0.96614 -0.09376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55780 0.00000 0.00000 -0.55780 0.00000 0.00000 0.00000 -0.55780 0.00000 0.00000 -0.55780 0.00000 0.00000 0.00000 1.11560 0.00000 0.00000 1.11560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90876E-01 :EFG004: EFG = 3.74838 *10**21 V / m**2 V20 TOT/SRF= 3.24619 0.01312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87419 0.00000 0.00000 -1.87419 0.00000 0.00000 0.00000 -1.87419 0.00000 0.00000 -1.87419 0.00000 0.00000 0.00000 3.74838 0.00000 0.00000 3.74838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.580 0.000 0.000 739.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.222 0.000 0.000 881.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655486E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213252E-02 :DEN : DENSITY INTEGRALS = -19163.626392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19914 -0.29217 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.19914 -0.83428 v5,v5c,v5x -1.05218 -0.29217 -0.76000 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33467 0.96960 -0.63493 v5,v5c,v5x 0.33467 0.96960 -0.63493 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3465659 -3.3465659 -3.3424571 -3.3424571 -3.3386720 :EIG00006: -3.3378007 -1.9680795 -1.9678370 -1.9673986 -1.9673986 :EIG00011: -1.9673413 -1.9673413 -1.9670787 -1.9670588 -1.9664101 :EIG00016: -1.9663643 -1.7303602 -1.7136924 -0.7933245 -0.6951751 :EIG00021: -0.5441115 -0.5441115 -0.5179335 -0.5090452 -0.5090452 :EIG00026: -0.4249148 -0.2547304 -0.1729599 0.2474443 0.2821095 :EIG00031: 0.2871545 0.3048864 0.3048864 0.3372502 0.3372502 :EIG00036: 0.3431985 0.3928005 0.4127960 0.4127960 0.4145679 :EIG00041: 0.4145679 0.4891115 0.5282779 0.5286301 0.5553800 :EIG00046: 0.5553800 0.5710444 0.6801296 0.7543436 0.7543436 :EIG00051: 0.7584393 0.7840381 0.8346679 0.8357175 0.8365510 :EIG00056: 0.8492416 0.8492416 0.8581019 0.8581019 0.8600251 :EIG00061: 0.8630198 0.8678603 0.8678603 0.8752247 0.8838912 :EIG00066: 0.8838912 0.9011984 0.9367439 0.9639848 0.9934200 :EIG00071: 1.0117053 1.0593491 1.0803561 1.0871145 1.0871145 :EIG00076: 1.1081313 1.1081313 1.1833312 1.2511517 1.2511517 :EIG00081: 1.2676113 1.3574026 1.4378057 1.4618959 1.4618959 :EIG00086: 1.5265323 1.5316911 1.5701266 1.5760935 1.5760935 :EIG00091: 1.6793304 1.6793304 1.6915985 1.7608106 1.8685879 :EIG00096: 1.9083281 1.9083281 1.9484624 1.9677598 1.9677598 :EIG00101: 1.9689363 1.9914872 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369580 0.422005 2.00000000 :BAN00039: 39 0.378624 0.439136 2.00000000 :BAN00040: 40 0.402199 0.440713 2.00000000 :BAN00041: 41 0.414568 0.458322 2.00000000 :BAN00042: 42 0.440103 0.493491 2.00000000 :BAN00043: 43 0.451166 0.528280 2.00000000 :BAN00044: 44 0.460426 0.546367 1.98218366 :BAN00045: 45 0.494510 0.556941 1.93454916 :BAN00046: 46 0.496329 0.556941 1.90694108 :BAN00047: 47 0.514891 0.657738 0.09448072 :BAN00048: 48 0.517782 0.682040 0.08184538 :BAN00049: 49 0.593599 0.754344 0.00000000 :BAN00050: 50 0.594059 0.754344 0.00000000 :BAN00051: 51 0.743909 0.836366 0.00000000 :BAN00052: 52 0.784038 0.837771 0.00000000 :BAN00053: 53 0.823006 0.843112 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.034416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4257 6.1802 0.0262 2.1195 4.3062 0.0000 1.2897 1.2624 1.1658 2.4622 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3040 0.0725 -0.2228 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: 0.3081 0.3813 0.3634 0.3965 6.1077 0.4818 0.0201 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.449374 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.605910.0176 0.0102 0.5409 1.0650 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3697 9.9608 -1.9671 0.0003 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3919 1.5930 0.3959 0.0568 0.4685 0.0098 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.832658 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5855 0.0298 -0.6586 0.0089 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3747 4.3259 0.3057 0.0153 0.3531 0.0039 0.3377 :VZZ003: EFG INSIDE SPHERE 3 = 1.219438 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499581 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3843 0.1631 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7060 4.7713 -0.5219 0.0198 -0.5690 0.0061 -0.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3365 0.2740 0.3282 0.3644 0.3264 0.1570 0.3547 :VZZ004: EFG INSIDE SPHERE 4 = 3.589280 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.792018885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240872319 Ry :2S 001: 2S -59.164682207 Ry :2PP001: 2P* -50.866899367 Ry :2P 001: 2P -49.949477066 Ry :3S 001: 3S -5.835947000 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 576.530 0.000 0.000 -576.530 :1S 002: 1S -860.071951735 Ry :2S 002: 2S -108.204433400 Ry :2PP002: 2P* -96.560981414 Ry :2P 002: 2P -93.873697954 Ry :3S 002: 3S -12.961303048 Ry :3PP002: 3P* -9.050262600 Ry :3P 002: 3P -8.681212054 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544316573 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.027 0.000 0.000 -760.027 :1S 004: 1S -2844.674551014 Ry :2S 004: 2S -451.658712138 Ry :2PP004: 2P* -425.873021904 Ry :2P 004: 2P -395.507668482 Ry :3S 004: 3S -95.663498580 Ry :3PP004: 3P* -84.797542357 Ry :3P 004: 3P -78.879053403 Ry :3DD004: 3D* -59.857225019 Ry :3D 004: 3D -58.591065150 Ry :4S 004: 4S -18.369369667 Ry :4PP004: 4P* -14.372561343 Ry :4P 004: 4P -13.114799853 Ry :4DD004: 4D* -6.566385337 Ry :4D 004: 4D -6.348270702 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879689 0.000000 14883.083297 14888.962986 :RTO002: 2 39.235540 0.000000 34991.568109 35030.803649 :RTO003: 3 15.200895 0.000000 304.050049 319.250944 :RTO004: 4 321.193809 0.000000 350518.814326 350840.008135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4296220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0335705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8288104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215865 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8282205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001866 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002077 :DIS : CHARGE DISTANCE ( 0.0119490 for atom 1 spin 1) 0.0032822 :BIG check (qbig,qrms,qtot) 0.398D-02 0.423D-02 0.328D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10422 DISTAN 0.0014790 :CHARG: CLM CHARGE TOTAL 7.36627 DISTAN 0.0036154 :REDuction and DMIX in Broyd: 1.0916 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9596 Expected 0.0060 Next 0.0088 All 0.9604 :INFO : Bounds 0.110D+00 0.200D+00 0.114D+02 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.737 RED 0.960 PRED 0.006 NEXT 0.009 :INFO : DMIXM and Projections 0.110D+00 0.876D-02 :DIRP : |BROYD|= 0.388D-02 |PRATT|= 0.298D-02 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.169D-01 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8280544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213480 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 163.050 0.000 0.000 163.050 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.195 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 163.050 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 163.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.195000000 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 = 0.54935E+00 :EFG001: EFG = 1.09167 *10**21 V / m**2 V20 TOT/SRF= 0.94542 -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 -0.54584 0.00000 0.00000 -0.54584 0.00000 0.00000 0.00000 -0.54584 0.00000 0.00000 -0.54584 0.00000 0.00000 0.00000 1.09167 0.00000 0.00000 1.09167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.66177 *10**21 V / m**2 V20 TOT/SRF= -1.43913 -0.02046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.83088 0.00000 0.00000 0.83088 0.00000 0.00000 0.00000 0.83088 0.00000 0.00000 0.83088 0.00000 0.00000 0.00000 -1.66177 0.00000 0.00000 -1.66177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64014E+00 :EFG003: EFG = 1.11235 *10**21 V / m**2 V20 TOT/SRF= 0.96332 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55617 0.00000 0.00000 -0.55617 0.00000 0.00000 0.00000 -0.55617 0.00000 0.00000 -0.55617 0.00000 0.00000 0.00000 1.11235 0.00000 0.00000 1.11235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90841E-01 :EFG004: EFG = 3.72319 *10**21 V / m**2 V20 TOT/SRF= 3.22437 0.01302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.86159 0.00000 0.00000 -1.86159 0.00000 0.00000 0.00000 -1.86159 0.00000 0.00000 -1.86159 0.00000 0.00000 0.00000 3.72319 0.00000 0.00000 3.72319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.049 0.000 0.000 740.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.257 0.000 0.000 881.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655306E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213425E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213425E-02 :DEN : DENSITY INTEGRALS = -19163.604271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19910 -0.29221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63517 0.19910 -0.83428 v5,v5c,v5x -1.05225 -0.29221 -0.76004 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33465 0.96958 -0.63493 v5,v5c,v5x 0.33465 0.96958 -0.63493 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3468841 -3.3468841 -3.3427745 -3.3427745 -3.3387261 :EIG00006: -3.3378545 -1.9681442 -1.9679017 -1.9674518 -1.9674518 :EIG00011: -1.9673944 -1.9673944 -1.9671441 -1.9671241 -1.9664589 :EIG00016: -1.9664131 -1.7304000 -1.7137322 -0.7933573 -0.6952114 :EIG00021: -0.5441554 -0.5441554 -0.5179571 -0.5090897 -0.5090897 :EIG00026: -0.4249388 -0.2547257 -0.1729714 0.2473964 0.2820945 :EIG00031: 0.2871174 0.3048521 0.3048521 0.3371980 0.3371980 :EIG00036: 0.3431108 0.3925663 0.4127562 0.4127562 0.4145249 :EIG00041: 0.4145249 0.4890667 0.5280024 0.5285824 0.5552980 :EIG00046: 0.5552980 0.5707270 0.6801011 0.7542688 0.7542688 :EIG00051: 0.7584062 0.7840145 0.8345582 0.8356725 0.8365516 :EIG00056: 0.8491922 0.8491922 0.8580638 0.8580638 0.8599799 :EIG00061: 0.8629906 0.8678206 0.8678206 0.8751839 0.8838404 :EIG00066: 0.8838404 0.9011561 0.9367109 0.9639507 0.9934097 :EIG00071: 1.0116634 1.0593363 1.0803408 1.0870923 1.0870923 :EIG00076: 1.1081151 1.1081151 1.1833151 1.2511233 1.2511233 :EIG00081: 1.2676016 1.3573931 1.4377945 1.4618751 1.4618751 :EIG00086: 1.5264730 1.5316724 1.5701381 1.5760831 1.5760831 :EIG00091: 1.6792956 1.6792956 1.6916322 1.7607919 1.8686045 :EIG00096: 1.9083303 1.9083303 1.9484473 1.9677361 1.9677361 :EIG00101: 1.9689244 1.9914287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369515 0.421967 2.00000000 :BAN00039: 39 0.378556 0.439045 2.00000000 :BAN00040: 40 0.402161 0.440643 2.00000000 :BAN00041: 41 0.414525 0.458132 2.00000000 :BAN00042: 42 0.440012 0.493445 2.00000000 :BAN00043: 43 0.451078 0.528005 2.00000000 :BAN00044: 44 0.460394 0.546323 1.98209289 :BAN00045: 45 0.494302 0.556863 1.93458964 :BAN00046: 46 0.496183 0.556863 1.90675636 :BAN00047: 47 0.514721 0.657657 0.09461269 :BAN00048: 48 0.517636 0.681996 0.08196710 :BAN00049: 49 0.593397 0.754269 0.00000000 :BAN00050: 50 0.593858 0.754269 0.00000000 :BAN00051: 51 0.743834 0.836322 0.00000000 :BAN00052: 52 0.784014 0.837725 0.00000000 :BAN00053: 53 0.822966 0.843067 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04013 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.035570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3955 6.4256 6.1815 0.0262 2.1194 4.3062 0.0000 1.2893 1.2634 1.1667 2.4621 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.2374 6.0624 -3.3043 0.0725 -0.2228 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: 0.3081 0.3812 0.3633 0.3965 6.1090 0.4816 0.0200 0.4229 :VZZ001: EFG INSIDE SPHERE 1 = 0.524704 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.829320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.605710.0176 0.0102 0.5408 1.0649 0.0000 2.0028 2.0055 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1122 -0.1960 0.0130 -0.3699 9.9608 -1.9672 0.0003 -1.6796 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.3919 1.5927 0.3959 0.0568 0.4684 0.0098 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.822288 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 3.0152 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6971 0.1706 -0.5856 0.0298 -0.6587 0.0089 -0.6931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3746 4.3259 0.3056 0.0153 0.3531 0.0039 0.3376 :VZZ003: EFG INSIDE SPHERE 3 = 1.220121 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499522 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3842 0.1631 1.6795 3.3658 0.0000 0.0458 0.0506 0.0955 0.1923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7061 4.7713 -0.5220 0.0198 -0.5691 0.0061 -0.5935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3364 0.2740 0.3281 0.3644 0.3263 0.1570 0.3546 :VZZ004: EFG INSIDE SPHERE 4 = 3.587546 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.799302594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241183685 Ry :2S 001: 2S -59.165067538 Ry :2PP001: 2P* -50.867278473 Ry :2P 001: 2P -49.949856663 Ry :3S 001: 3S -5.836196364 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 577.330 0.000 0.000 -577.330 :1S 002: 1S -860.072026945 Ry :2S 002: 2S -108.204497073 Ry :2PP002: 2P* -96.561046530 Ry :2P 002: 2P -93.873762879 Ry :3S 002: 3S -12.961362602 Ry :3PP002: 3P* -9.050322005 Ry :3P 002: 3P -8.681271361 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544351351 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.066 0.000 0.000 -760.066 :1S 004: 1S -2844.674596630 Ry :2S 004: 2S -451.658758227 Ry :2PP004: 2P* -425.873067873 Ry :2P 004: 2P -395.507714493 Ry :3S 004: 3S -95.663545786 Ry :3PP004: 3P* -84.797589516 Ry :3P 004: 3P -78.879100594 Ry :3DD004: 3D* -59.857272075 Ry :3D 004: 3D -58.591112222 Ry :4S 004: 4S -18.369416128 Ry :4PP004: 4P* -14.372607669 Ry :4P 004: 4P -13.114846028 Ry :4DD004: 4D* -6.566431093 Ry :4D 004: 4D -6.348316399 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.879171 0.000000 14883.085991 14888.965162 :RTO002: 2 39.236367 0.000000 34991.568417 35030.804783 :RTO003: 3 15.200881 0.000000 304.050047 319.250928 :RTO004: 4 321.193873 0.000000 350518.814377 350840.008250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4280107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0347249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8285595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8280544 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213480 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0104663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001568 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001723 :DIS : CHARGE DISTANCE ( 0.0104663 for atom 1 spin 1) 0.0028667 :BIG check (qbig,qrms,qtot) 0.349D-02 0.371D-02 0.287D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10405 DISTAN 0.0012520 :CHARG: CLM CHARGE TOTAL 7.36630 DISTAN 0.0031873 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8642 Expected 0.0088 Next 0.0561 All 0.8803 :INFO : Bounds 0.125D+00 0.200D+00 0.178D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 5.144 RED 0.864 PRED 0.009 NEXT 0.056 :INFO : DMIXM and Projections 0.125D+00 0.561D-01 :DIRP : |BROYD|= 0.239D-01 |PRATT|= 0.312D-02 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.797D-01 |PRATT|= 0.170D-01 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4269496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213217 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.489477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.719 0.000 0.000 162.719 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.191 0.000 0.000 121.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 162.719 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 162.719000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.191000000 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 = 0.55003E+00 :EFG001: EFG = 0.84060 *10**21 V / m**2 V20 TOT/SRF= 0.72798 -0.03495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42030 0.00000 0.00000 -0.42030 0.00000 0.00000 0.00000 -0.42030 0.00000 0.00000 -0.42030 0.00000 0.00000 0.00000 0.84060 0.00000 0.00000 0.84060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.79858 *10**21 V / m**2 V20 TOT/SRF= -1.55762 -0.02125 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89929 0.00000 0.00000 0.89929 0.00000 0.00000 0.00000 0.89929 0.00000 0.00000 0.89929 0.00000 0.00000 0.00000 -1.79858 0.00000 0.00000 -1.79858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63998E+00 :EFG003: EFG = 1.09303 *10**21 V / m**2 V20 TOT/SRF= 0.94659 -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 -0.54651 0.00000 0.00000 -0.54651 0.00000 0.00000 0.00000 -0.54651 0.00000 0.00000 -0.54651 0.00000 0.00000 0.00000 1.09303 0.00000 0.00000 1.09303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90661E-01 :EFG004: EFG = 3.57419 *10**21 V / m**2 V20 TOT/SRF= 3.09534 0.01252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78710 0.00000 0.00000 -1.78710 0.00000 0.00000 0.00000 -1.78710 0.00000 0.00000 -1.78710 0.00000 0.00000 0.00000 3.57419 0.00000 0.00000 3.57419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.276 0.000 0.000 744.276 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 879.879 0.000 0.000 879.879 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654061E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214357E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214357E-02 :DEN : DENSITY INTEGRALS = -19163.480276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19897 -0.29244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63533 0.19897 -0.83429 v5,v5c,v5x -1.05267 -0.29244 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33458 0.96947 -0.63488 v5,v5c,v5x 0.33458 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3486921 -3.3486921 -3.3445880 -3.3445880 -3.3390577 :EIG00006: -3.3381864 -1.9685069 -1.9682644 -1.9677472 -1.9677472 :EIG00011: -1.9676897 -1.9676897 -1.9675107 -1.9674908 -1.9667288 :EIG00016: -1.9666830 -1.7305989 -1.7139320 -0.7935199 -0.6953911 :EIG00021: -0.5443769 -0.5443769 -0.5180712 -0.5093162 -0.5093162 :EIG00026: -0.4250567 -0.2547276 -0.1730648 0.2471369 0.2819968 :EIG00031: 0.2869323 0.3046813 0.3046813 0.3368888 0.3368888 :EIG00036: 0.3426100 0.3912382 0.4125085 0.4125085 0.4143033 :EIG00041: 0.4143033 0.4888081 0.5264401 0.5283107 0.5548189 :EIG00046: 0.5548189 0.5689340 0.6799365 0.7538307 0.7538307 :EIG00051: 0.7582247 0.7838942 0.8339176 0.8354547 0.8365444 :EIG00056: 0.8489453 0.8489453 0.8578737 0.8578737 0.8597504 :EIG00061: 0.8628403 0.8676243 0.8676243 0.8749830 0.8835865 :EIG00066: 0.8835865 0.9009363 0.9365484 0.9637794 0.9933671 :EIG00071: 1.0114525 1.0592676 1.0802658 1.0869676 1.0869676 :EIG00076: 1.1080300 1.1080300 1.1832338 1.2509630 1.2509630 :EIG00081: 1.2675561 1.3573300 1.4377259 1.4617593 1.4617593 :EIG00086: 1.5261155 1.5315729 1.5701789 1.5760151 1.5760151 :EIG00091: 1.6791088 1.6791088 1.6917898 1.7606911 1.8686923 :EIG00096: 1.9083293 1.9083293 1.9483712 1.9676030 1.9676030 :EIG00101: 1.9688578 1.9911127 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369139 0.421735 2.00000000 :BAN00039: 39 0.378180 0.438517 2.00000000 :BAN00040: 40 0.401966 0.440228 2.00000000 :BAN00041: 41 0.414303 0.457051 2.00000000 :BAN00042: 42 0.439480 0.493175 2.00000000 :BAN00043: 43 0.450577 0.526443 2.00000000 :BAN00044: 44 0.460179 0.546074 1.98165846 :BAN00045: 45 0.493191 0.556404 1.93486752 :BAN00046: 46 0.495357 0.556404 1.90552012 :BAN00047: 47 0.513754 0.657198 0.09532785 :BAN00048: 48 0.516808 0.681745 0.08262605 :BAN00049: 49 0.592249 0.753831 0.00000000 :BAN00050: 50 0.592721 0.753831 0.00000000 :BAN00051: 51 0.743401 0.836104 0.00000000 :BAN00052: 52 0.783894 0.837501 0.00000000 :BAN00053: 53 0.822756 0.842844 0.00000000 Energy to separate low and high energystates: 0.16736 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03955 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3954 6.4251 6.1887 0.0261 2.1192 4.3059 0.0000 1.2871 1.2687 1.1714 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3056 0.0726 -0.2229 0.0061 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3080 0.3809 0.3628 0.3960 6.1162 0.4809 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.945832 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604510.0174 0.0102 0.5401 1.0643 0.0000 2.0028 2.0054 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: 1.1124 -0.1961 0.0129 -0.3704 9.9608 -1.9675 0.0003 -1.6799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.3916 1.5915 0.3955 0.0566 0.4678 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.763811 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 1.4812 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 -0.6973 0.1706 -0.5858 0.0298 -0.6589 0.0089 -0.6933 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3528 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.224247 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 5.0453 0.3840 0.1630 1.6795 3.3658 0.0000 0.0457 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7063 4.7714 -0.5221 0.0198 -0.5692 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3362 0.2739 0.3279 0.3642 0.3260 0.1569 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.577731 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840275255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1213851074 = 26.1739300333 sum_i Sigma_oo(i)*n(i)/2= 81.9200404231 *n/2= 82.0130476658 :EORB -0.71906119639 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243252912 Ry :2S 001: 2S -59.167424328 Ry :2PP001: 2P* -50.869618073 Ry :2P 001: 2P -49.952197425 Ry :3S 001: 3S -5.837616560 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.649 0.000 0.000 -582.649 :1S 002: 1S -860.072380081 Ry :2S 002: 2S -108.204802761 Ry :2PP002: 2P* -96.561357048 Ry :2P 002: 2P -93.874072766 Ry :3S 002: 3S -12.961691306 Ry :3PP002: 3P* -9.050650383 Ry :3P 002: 3P -8.681600083 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544548567 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.000 0.000 0.000 -759.000 :1S 004: 1S -2844.674808582 Ry :2S 004: 2S -451.658973924 Ry :2PP004: 2P* -425.873282660 Ry :2P 004: 2P -395.507929600 Ry :3S 004: 3S -95.663770030 Ry :3PP004: 3P* -84.797813374 Ry :3P 004: 3P -78.879324791 Ry :3DD004: 3D* -59.857495150 Ry :3D 004: 3D -58.591335433 Ry :4S 004: 4S -18.369641342 Ry :4PP004: 4P* -14.372832411 Ry :4P 004: 4P -13.115070302 Ry :4DD004: 4D* -6.566653853 Ry :4D 004: 4D -6.348538960 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876096 0.000000 14883.104800 14888.980897 :RTO002: 2 39.241496 0.000000 34991.568669 35030.810165 :RTO003: 3 15.200872 0.000000 304.050063 319.250934 :RTO004: 4 321.193513 0.000000 350518.813963 350840.007477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4188980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4269496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213217 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000308 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000655 :DIS : CHARGE DISTANCE ( 0.0018975 for atom 1 spin 1) 0.0005290 :BIG check (qbig,qrms,qtot) 0.633D-03 0.673D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10471 DISTAN 0.0001308 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0004975 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1328 Expected 0.0561 Next 0.3611 All 0.1546 :INFO : Bounds 0.250D+00 0.200D+00 0.277D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.250 RED 0.133 PRED 0.056 NEXT 0.361 :INFO : DMIXM and Projections 0.200D+00 0.361D+00 :DIRP : |BROYD|= 0.320D-03 |PRATT|= 0.532D-03 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.420D-02 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4269036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213222 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.490714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.627 0.000 0.000 161.627 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.879 0.000 0.000 120.879 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.627 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.879 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.879000000 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 = 0.55007E+00 :EFG001: EFG = 0.85204 *10**21 V / m**2 V20 TOT/SRF= 0.73788 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42602 0.00000 0.00000 -0.42602 0.00000 0.00000 0.00000 -0.42602 0.00000 0.00000 -0.42602 0.00000 0.00000 0.00000 0.85204 0.00000 0.00000 0.85204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.79843 *10**21 V / m**2 V20 TOT/SRF= -1.55748 -0.02125 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89921 0.00000 0.00000 0.89921 0.00000 0.00000 0.00000 0.89921 0.00000 0.00000 0.89921 0.00000 0.00000 0.00000 -1.79843 0.00000 0.00000 -1.79843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63994E+00 :EFG003: EFG = 1.09313 *10**21 V / m**2 V20 TOT/SRF= 0.94668 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54657 0.00000 0.00000 -0.54657 0.00000 0.00000 0.00000 -0.54657 0.00000 0.00000 -0.54657 0.00000 0.00000 0.00000 1.09313 0.00000 0.00000 1.09313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90634E-01 :EFG004: EFG = 3.57556 *10**21 V / m**2 V20 TOT/SRF= 3.09653 0.01251 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78778 0.00000 0.00000 -1.78778 0.00000 0.00000 0.00000 -1.78778 0.00000 0.00000 -1.78778 0.00000 0.00000 0.00000 3.57556 0.00000 0.00000 3.57556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.971 0.000 0.000 743.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.543 0.000 0.000 881.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017780E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214402E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214402E-02 :DEN : DENSITY INTEGRALS = -19163.473975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19892 -0.29238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63537 0.19892 -0.83429 v5,v5c,v5x -1.05262 -0.29238 -0.76024 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3486882 -3.3486882 -3.3445844 -3.3445844 -3.3390971 :EIG00006: -3.3382259 -1.9684699 -1.9682274 -1.9677101 -1.9677101 :EIG00011: -1.9676527 -1.9676527 -1.9674737 -1.9674538 -1.9666918 :EIG00016: -1.9666460 -1.7306314 -1.7139638 -0.7935520 -0.6954263 :EIG00021: -0.5444084 -0.5444084 -0.5180996 -0.5093467 -0.5093467 :EIG00026: -0.4250834 -0.2546984 -0.1730355 0.2471242 0.2820131 :EIG00031: 0.2869008 0.3046505 0.3046505 0.3368965 0.3368965 :EIG00036: 0.3426193 0.3912644 0.4125265 0.4125265 0.4142724 :EIG00041: 0.4142724 0.4887964 0.5264590 0.5283021 0.5548226 :EIG00046: 0.5548226 0.5689509 0.6799406 0.7538336 0.7538336 :EIG00051: 0.7582098 0.7838754 0.8339304 0.8354143 0.8365488 :EIG00056: 0.8489093 0.8489093 0.8578413 0.8578413 0.8597174 :EIG00061: 0.8628154 0.8675894 0.8675894 0.8749487 0.8835487 :EIG00066: 0.8835487 0.9009123 0.9365213 0.9637564 0.9933494 :EIG00071: 1.0114240 1.0592684 1.0802563 1.0869694 1.0869694 :EIG00076: 1.1080173 1.1080173 1.1832199 1.2509606 1.2509606 :EIG00081: 1.2675452 1.3573334 1.4377378 1.4617614 1.4617614 :EIG00086: 1.5261331 1.5315633 1.5702000 1.5760208 1.5760208 :EIG00091: 1.6790981 1.6790981 1.6918097 1.7606922 1.8686931 :EIG00096: 1.9083347 1.9083347 1.9483613 1.9676028 1.9676028 :EIG00101: 1.9688523 1.9910974 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369149 0.421752 2.00000000 :BAN00039: 39 0.378173 0.438518 2.00000000 :BAN00040: 40 0.401937 0.440232 2.00000000 :BAN00041: 41 0.414272 0.457064 2.00000000 :BAN00042: 42 0.439487 0.493162 2.00000000 :BAN00043: 43 0.450578 0.526462 2.00000000 :BAN00044: 44 0.460176 0.546068 1.98167580 :BAN00045: 45 0.493202 0.556408 1.93486993 :BAN00046: 46 0.495359 0.556408 1.90556075 :BAN00047: 47 0.513770 0.657201 0.09530747 :BAN00048: 48 0.516813 0.681750 0.08258604 :BAN00049: 49 0.592254 0.753834 0.00000000 :BAN00050: 50 0.592726 0.753834 0.00000000 :BAN00051: 51 0.743401 0.836070 0.00000000 :BAN00052: 52 0.783875 0.837464 0.00000000 :BAN00053: 53 0.822730 0.842807 0.00000000 Energy to separate low and high energystates: 0.16738 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03955 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63359 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4248 6.1906 0.0261 2.1190 4.3058 0.0000 1.2874 1.2689 1.1726 2.4618 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3056 0.0726 -0.2228 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: 0.3078 0.3808 0.3624 0.3959 6.1181 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.982533 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604110.0174 0.0102 0.5401 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1124 -0.1960 0.0129 -0.3704 9.9608 -1.9675 0.0003 -1.6799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3915 1.5912 0.3954 0.0565 0.4677 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.780778 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421241 :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 1.4812 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 -0.6973 0.1706 -0.5858 0.0298 -0.6589 0.0089 -0.6933 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.221036 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 1.6795 3.3657 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7063 4.7714 -0.5222 0.0198 -0.5692 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3642 0.3258 0.1568 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.557433 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842384542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243470449 Ry :2S 001: 2S -59.167554836 Ry :2PP001: 2P* -50.869760558 Ry :2P 001: 2P -49.952338830 Ry :3S 001: 3S -5.837630428 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.505 0.000 0.000 -582.505 :1S 002: 1S -860.072356418 Ry :2S 002: 2S -108.204775323 Ry :2PP002: 2P* -96.561330399 Ry :2P 002: 2P -93.874046013 Ry :3S 002: 3S -12.961654051 Ry :3PP002: 3P* -9.050613168 Ry :3P 002: 3P -8.681562742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544575413 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.447 0.000 0.000 -760.447 :1S 004: 1S -2844.674860885 Ry :2S 004: 2S -451.659024611 Ry :2PP004: 2P* -425.873333704 Ry :2P 004: 2P -395.507980518 Ry :3S 004: 3S -95.663817307 Ry :3PP004: 3P* -84.797860828 Ry :3P 004: 3P -78.879372045 Ry :3DD004: 3D* -59.857542910 Ry :3D 004: 3D -58.591383126 Ry :4S 004: 4S -18.369683157 Ry :4PP004: 4P* -14.372873973 Ry :4P 004: 4P -13.115111516 Ry :4DD004: 4D* -6.566694351 Ry :4D 004: 4D -6.348579339 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.873461 0.000000 14883.107531 14888.980991 :RTO002: 2 39.237170 0.000000 34991.568924 35030.806094 :RTO003: 3 15.200840 0.000000 304.050050 319.250891 :RTO004: 4 321.194264 0.000000 350518.814759 350840.009023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4269036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213222 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000621 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001636 :DIS : CHARGE DISTANCE ( 0.0020220 for atom 1 spin 1) 0.0006428 :BIG check (qbig,qrms,qtot) 0.674D-03 0.727D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10475 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0004522 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.2372 Expected 0.3611 Next 0.3599 All 0.9212 :INFO : Bounds 0.217D+00 0.200D+00 0.278D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.236 RED 1.237 PRED 0.361 NEXT 0.360 :INFO : DMIXM and Projections 0.200D+00 0.360D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.793D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.387D-02 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4267649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.466 0.000 0.000 161.466 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.096 0.000 0.000 121.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.466 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.096 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.096000000 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 = 0.55016E+00 :EFG001: EFG = 0.86146 *10**21 V / m**2 V20 TOT/SRF= 0.74604 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43073 0.00000 0.00000 -0.43073 0.00000 0.00000 0.00000 -0.43073 0.00000 0.00000 -0.43073 0.00000 0.00000 0.00000 0.86146 0.00000 0.00000 0.86146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.79892 *10**21 V / m**2 V20 TOT/SRF= -1.55791 -0.02126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89946 0.00000 0.00000 0.89946 0.00000 0.00000 0.00000 0.89946 0.00000 0.00000 0.89946 0.00000 0.00000 0.00000 -1.79892 0.00000 0.00000 -1.79892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63987E+00 :EFG003: EFG = 1.09310 *10**21 V / m**2 V20 TOT/SRF= 0.94665 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54655 0.00000 0.00000 -0.54655 0.00000 0.00000 0.00000 -0.54655 0.00000 0.00000 -0.54655 0.00000 0.00000 0.00000 1.09310 0.00000 0.00000 1.09310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90582E-01 :EFG004: EFG = 3.57701 *10**21 V / m**2 V20 TOT/SRF= 3.09778 0.01249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78850 0.00000 0.00000 -1.78850 0.00000 0.00000 0.00000 -1.78850 0.00000 0.00000 -1.78850 0.00000 0.00000 0.00000 3.57701 0.00000 0.00000 3.57701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.400 0.000 0.000 742.400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.628 0.000 0.000 882.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654255E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214373E-02 :DEN : DENSITY INTEGRALS = -19163.475685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19885 -0.29222 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63544 0.19885 -0.83429 v5,v5c,v5x -1.05246 -0.29222 -0.76024 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485002 -3.3485002 -3.3443959 -3.3443959 -3.3389540 :EIG00006: -3.3380827 -1.9684434 -1.9682009 -1.9676833 -1.9676833 :EIG00011: -1.9676259 -1.9676259 -1.9674471 -1.9674272 -1.9666651 :EIG00016: -1.9666194 -1.7306880 -1.7140197 -0.7936159 -0.6954977 :EIG00021: -0.5444661 -0.5444661 -0.5181480 -0.5094032 -0.5094032 :EIG00026: -0.4251311 -0.2546503 -0.1729969 0.2471075 0.2820713 :EIG00031: 0.2868347 0.3045896 0.3045896 0.3369803 0.3369803 :EIG00036: 0.3426835 0.3914351 0.4126083 0.4126083 0.4142247 :EIG00041: 0.4142247 0.4889142 0.5266405 0.5283912 0.5549390 :EIG00046: 0.5549390 0.5691384 0.6799480 0.7538951 0.7538951 :EIG00051: 0.7582025 0.7838391 0.8340196 0.8353496 0.8365579 :EIG00056: 0.8488487 0.8488487 0.8577867 0.8577867 0.8596598 :EIG00061: 0.8627759 0.8675336 0.8675336 0.8748931 0.8834879 :EIG00066: 0.8834879 0.9008620 0.9364907 0.9637163 0.9933230 :EIG00071: 1.0113694 1.0592931 1.0802339 1.0869753 1.0869753 :EIG00076: 1.1079968 1.1079968 1.1832033 1.2509561 1.2509561 :EIG00081: 1.2675295 1.3573480 1.4377576 1.4617656 1.4617656 :EIG00086: 1.5261973 1.5315397 1.5702325 1.5760536 1.5760536 :EIG00091: 1.6790762 1.6790762 1.6918686 1.7607017 1.8687014 :EIG00096: 1.9083513 1.9083513 1.9483443 1.9676043 1.9676043 :EIG00101: 1.9688419 1.9910931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369213 0.421834 2.00000000 :BAN00039: 39 0.378189 0.438639 2.00000000 :BAN00040: 40 0.401884 0.440355 2.00000000 :BAN00041: 41 0.414225 0.457221 2.00000000 :BAN00042: 42 0.439613 0.493282 2.00000000 :BAN00043: 43 0.450667 0.526643 2.00000000 :BAN00044: 44 0.460244 0.546141 1.98169229 :BAN00045: 45 0.493350 0.556520 1.93476395 :BAN00046: 46 0.495497 0.556520 1.90562522 :BAN00047: 47 0.513892 0.657269 0.09529832 :BAN00048: 48 0.516945 0.681770 0.08261683 :BAN00049: 49 0.592410 0.753895 0.00000000 :BAN00050: 50 0.592881 0.753895 0.00000000 :BAN00051: 51 0.743457 0.836018 0.00000000 :BAN00052: 52 0.783839 0.837401 0.00000000 :BAN00053: 53 0.822690 0.842748 0.00000000 Energy to separate low and high energystates: 0.16744 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63371 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4248 6.1896 0.0261 2.1190 4.3058 0.0000 1.2873 1.2686 1.1724 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3809 0.3625 0.3959 6.1171 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.972319 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604410.0174 0.0102 0.5402 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1124 -0.1960 0.0129 -0.3705 9.9608 -1.9675 0.0003 -1.6801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3916 1.5915 0.3954 0.0566 0.4678 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.785919 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 1.4812 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 -0.6974 0.1706 -0.5858 0.0298 -0.6589 0.0089 -0.6933 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3055 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220593 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499140 :PCS004: PARTIAL 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 3.3658 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7063 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3258 0.1568 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.556045 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838888307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243337932 Ry :2S 001: 2S -59.167387267 Ry :2PP001: 2P* -50.869597222 Ry :2P 001: 2P -49.952175123 Ry :3S 001: 3S -5.837454517 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.585 0.000 0.000 -581.585 :1S 002: 1S -860.072334711 Ry :2S 002: 2S -108.204751950 Ry :2PP002: 2P* -96.561307294 Ry :2P 002: 2P -93.874022872 Ry :3S 002: 3S -12.961627862 Ry :3PP002: 3P* -9.050586931 Ry :3P 002: 3P -8.681536451 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544652965 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.365 0.000 0.000 -761.365 :1S 004: 1S -2844.674928507 Ry :2S 004: 2S -451.659091805 Ry :2PP004: 2P* -425.873401000 Ry :2P 004: 2P -395.508047778 Ry :3S 004: 3S -95.663883327 Ry :3PP004: 3P* -84.797926912 Ry :3P 004: 3P -78.879438048 Ry :3DD004: 3D* -59.857609107 Ry :3D 004: 3D -58.591449298 Ry :4S 004: 4S -18.369746333 Ry :4PP004: 4P* -14.372936982 Ry :4P 004: 4P -13.115174308 Ry :4DD004: 4D* -6.566756664 Ry :4D 004: 4D -6.348641575 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.872875 0.000000 14883.107720 14888.980595 :RTO002: 2 39.236837 0.000000 34991.569025 35030.805862 :RTO003: 3 15.200906 0.000000 304.050054 319.250960 :RTO004: 4 321.195402 0.000000 350518.815129 350840.010531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4184841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4267649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000537 :DIS : CHARGE DISTANCE ( 0.0019196 for atom 1 spin 1) 0.0005333 :BIG check (qbig,qrms,qtot) 0.640D-03 0.680D-03 0.533D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10485 DISTAN 0.0001577 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0004841 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9479 Expected 0.3599 Next 0.2972 All 1.0607 :INFO : Bounds 0.189D+00 0.200D+00 0.336D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 5.301 RED 0.948 PRED 0.360 NEXT 0.297 :INFO : DMIXM and Projections 0.189D+00 0.297D+00 :DIRP : |BROYD|= 0.537D-03 |PRATT|= 0.611D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.388D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4266630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213180 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.815 0.000 0.000 160.815 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.263 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.815 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.815000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.263000000 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 = 0.55026E+00 :EFG001: EFG = 0.87247 *10**21 V / m**2 V20 TOT/SRF= 0.75558 -0.03464 V22 TOT/SRF= 0.00000 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 0.87247 0.00000 0.00000 0.87247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.80512 *10**21 V / m**2 V20 TOT/SRF= -1.56328 -0.02131 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90256 0.00000 0.00000 0.90256 0.00000 0.00000 0.00000 0.90256 0.00000 0.00000 0.90256 0.00000 0.00000 0.00000 -1.80512 0.00000 0.00000 -1.80512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09224 *10**21 V / m**2 V20 TOT/SRF= 0.94591 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54612 0.00000 0.00000 -0.54612 0.00000 0.00000 0.00000 -0.54612 0.00000 0.00000 -0.54612 0.00000 0.00000 0.00000 1.09224 0.00000 0.00000 1.09224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90535E-01 :EFG004: EFG = 3.57256 *10**21 V / m**2 V20 TOT/SRF= 3.09393 0.01245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78628 0.00000 0.00000 -1.78628 0.00000 0.00000 0.00000 -1.78628 0.00000 0.00000 -1.78628 0.00000 0.00000 0.00000 3.57256 0.00000 0.00000 3.57256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.111 0.000 0.000 741.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.288 0.000 0.000 883.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654318E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654318E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214388E-02 :DEN : DENSITY INTEGRALS = -19163.470573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19880 -0.29208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63549 0.19880 -0.83429 v5,v5c,v5x -1.05232 -0.29208 -0.76025 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484247 -3.3484247 -3.3443206 -3.3443206 -3.3389116 :EIG00006: -3.3380404 -1.9684334 -1.9681910 -1.9676700 -1.9676700 :EIG00011: -1.9676125 -1.9676125 -1.9674371 -1.9674172 -1.9666508 :EIG00016: -1.9666050 -1.7307381 -1.7140695 -0.7936626 -0.6955468 :EIG00021: -0.5445176 -0.5445176 -0.5181890 -0.5094546 -0.5094546 :EIG00026: -0.4251684 -0.2546100 -0.1729696 0.2470924 0.2821088 :EIG00031: 0.2867857 0.3045448 0.3045448 0.3370225 0.3370225 :EIG00036: 0.3427216 0.3915285 0.4126558 0.4126558 0.4141879 :EIG00041: 0.4141879 0.4889623 0.5267290 0.5284242 0.5549955 :EIG00046: 0.5549955 0.5692250 0.6799494 0.7539139 0.7539139 :EIG00051: 0.7581819 0.7838036 0.8340653 0.8352940 0.8365645 :EIG00056: 0.8487941 0.8487941 0.8577386 0.8577386 0.8596072 :EIG00061: 0.8627398 0.8674845 0.8674845 0.8748448 0.8834327 :EIG00066: 0.8834327 0.9008148 0.9364602 0.9636804 0.9932982 :EIG00071: 1.0113199 1.0593079 1.0802154 1.0869795 1.0869795 :EIG00076: 1.1079790 1.1079790 1.1831874 1.2509486 1.2509486 :EIG00081: 1.2675136 1.3573570 1.4377703 1.4617678 1.4617678 :EIG00086: 1.5262333 1.5315188 1.5702576 1.5760752 1.5760752 :EIG00091: 1.6790554 1.6790554 1.6919186 1.7607021 1.8687092 :EIG00096: 1.9083622 1.9083622 1.9483239 1.9676018 1.9676018 :EIG00101: 1.9688320 1.9910820 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369248 0.421886 2.00000000 :BAN00039: 39 0.378195 0.438696 2.00000000 :BAN00040: 40 0.401846 0.440419 2.00000000 :BAN00041: 41 0.414188 0.457300 2.00000000 :BAN00042: 42 0.439679 0.493331 2.00000000 :BAN00043: 43 0.450705 0.526732 2.00000000 :BAN00044: 44 0.460265 0.546168 1.98171026 :BAN00045: 45 0.493429 0.556575 1.93471116 :BAN00046: 46 0.495559 0.556575 1.90568005 :BAN00047: 47 0.513953 0.657296 0.09529647 :BAN00048: 48 0.517005 0.681779 0.08261872 :BAN00049: 49 0.592479 0.753914 0.00000000 :BAN00050: 50 0.592950 0.753914 0.00000000 :BAN00051: 51 0.743471 0.835971 0.00000000 :BAN00052: 52 0.783804 0.837347 0.00000000 :BAN00053: 53 0.822650 0.842696 0.00000000 Energy to separate low and high energystates: 0.16748 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63377 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3952 6.4247 6.1892 0.0261 2.1190 4.3057 0.0000 1.2873 1.2684 1.1723 2.4612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3054 0.0725 -0.2228 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: 0.3078 0.3809 0.3624 0.3960 6.1167 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.964044 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604510.0174 0.0102 0.5403 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9674 0.0003 -1.6802 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3916 1.5916 0.3955 0.0566 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.787279 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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220506 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499236 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3658 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.554679 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837892081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243445151 Ry :2S 001: 2S -59.167430749 Ry :2PP001: 2P* -50.869649855 Ry :2P 001: 2P -49.952226924 Ry :3S 001: 3S -5.837393214 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.866 0.000 0.000 -580.866 :1S 002: 1S -860.072331322 Ry :2S 002: 2S -108.204744972 Ry :2PP002: 2P* -96.561300869 Ry :2P 002: 2P -93.874016373 Ry :3S 002: 3S -12.961616303 Ry :3PP002: 3P* -9.050575325 Ry :3P 002: 3P -8.681524769 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544695099 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.953 0.000 0.000 -761.953 :1S 004: 1S -2844.674985836 Ry :2S 004: 2S -451.659149102 Ry :2PP004: 2P* -425.873458321 Ry :2P 004: 2P -395.508105092 Ry :3S 004: 3S -95.663940143 Ry :3PP004: 3P* -84.797983756 Ry :3P 004: 3P -78.879494852 Ry :3DD004: 3D* -59.857666006 Ry :3D 004: 3D -58.591506184 Ry :4S 004: 4S -18.369801353 Ry :4PP004: 4P* -14.372991880 Ry :4P 004: 4P -13.115229050 Ry :4DD004: 4D* -6.566811051 Ry :4D 004: 4D -6.348695920 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.872256 0.000000 14883.110023 14888.982279 :RTO002: 2 39.236660 0.000000 34991.569189 35030.805849 :RTO003: 3 15.200902 0.000000 304.050045 319.250947 :RTO004: 4 321.196288 0.000000 350518.815349 350840.011637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213919 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4266630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213180 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000634 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0017533 for atom 1 spin 1) 0.0004875 :BIG check (qbig,qrms,qtot) 0.584D-03 0.621D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10503 DISTAN 0.0001267 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0004621 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8820 Expected 0.2972 Next 0.2415 All 0.9509 :INFO : Bounds 0.200D+00 0.200D+00 0.414D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.410 RED 0.882 PRED 0.297 NEXT 0.242 :INFO : DMIXM and Projections 0.200D+00 0.242D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.531D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.739D-02 |PRATT|= 0.391D-02 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213375 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.245 0.000 0.000 160.245 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 0.000 160.245 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 160.245000000 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 -------- --------- :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 = 0.55042E+00 :EFG001: EFG = 0.91609 *10**21 V / m**2 V20 TOT/SRF= 0.79336 -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 -0.45805 0.00000 0.00000 -0.45805 0.00000 0.00000 0.00000 -0.45805 0.00000 0.00000 -0.45805 0.00000 0.00000 0.00000 0.91609 0.00000 0.00000 0.91609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34442E+00 :EFG002: EFG = -1.82258 *10**21 V / m**2 V20 TOT/SRF= -1.57840 -0.02148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91129 0.00000 0.00000 0.91129 0.00000 0.00000 0.00000 0.91129 0.00000 0.00000 0.91129 0.00000 0.00000 0.00000 -1.82258 0.00000 0.00000 -1.82258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63975E+00 :EFG003: EFG = 1.08993 *10**21 V / m**2 V20 TOT/SRF= 0.94390 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54496 0.00000 0.00000 -0.54496 0.00000 0.00000 0.00000 -0.54496 0.00000 0.00000 -0.54496 0.00000 0.00000 0.00000 1.08993 0.00000 0.00000 1.08993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90461E-01 :EFG004: EFG = 3.56049 *10**21 V / m**2 V20 TOT/SRF= 3.08348 0.01238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78025 0.00000 0.00000 -1.78025 0.00000 0.00000 0.00000 -1.78025 0.00000 0.00000 -1.78025 0.00000 0.00000 0.00000 3.56049 0.00000 0.00000 3.56049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.861 0.000 0.000 738.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.920 0.000 0.000 883.920 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038403E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561513E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654553E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214401E-02 :DEN : DENSITY INTEGRALS = -19163.452202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05203 -0.29177 -0.76026 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483717 -3.3483717 -3.3442684 -3.3442684 -3.3390049 :EIG00006: -3.3381339 -1.9684412 -1.9681988 -1.9676684 -1.9676684 :EIG00011: -1.9676110 -1.9676110 -1.9674444 -1.9674245 -1.9666467 :EIG00016: -1.9666010 -1.7308106 -1.7141422 -0.7937185 -0.6956007 :EIG00021: -0.5445946 -0.5445946 -0.5182470 -0.5095326 -0.5095326 :EIG00026: -0.4252168 -0.2545432 -0.1729349 0.2470793 0.2821538 :EIG00031: 0.2867241 0.3044901 0.3044901 0.3370481 0.3370481 :EIG00036: 0.3427835 0.3916649 0.4127020 0.4127020 0.4141415 :EIG00041: 0.4141415 0.4889411 0.5268356 0.5283983 0.5550274 :EIG00046: 0.5550274 0.5693272 0.6799499 0.7538926 0.7538926 :EIG00051: 0.7581249 0.7837415 0.8341150 0.8352183 0.8365740 :EIG00056: 0.8487162 0.8487162 0.8576714 0.8576714 0.8595302 :EIG00061: 0.8626881 0.8674173 0.8674173 0.8747797 0.8833535 :EIG00066: 0.8833535 0.9007389 0.9364147 0.9636281 0.9932552 :EIG00071: 1.0112438 1.0593275 1.0801893 1.0869957 1.0869957 :EIG00076: 1.1079545 1.1079545 1.1831605 1.2509364 1.2509364 :EIG00081: 1.2674833 1.3573679 1.4377861 1.4617781 1.4617781 :EIG00086: 1.5262742 1.5314883 1.5702904 1.5761051 1.5761051 :EIG00091: 1.6790251 1.6790251 1.6919969 1.7606919 1.8687196 :EIG00096: 1.9083743 1.9083743 1.9482793 1.9675963 1.9675963 :EIG00101: 1.9688163 1.9910689 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369289 0.421954 2.00000000 :BAN00039: 39 0.378211 0.438723 2.00000000 :BAN00040: 40 0.401804 0.440464 2.00000000 :BAN00041: 41 0.414142 0.457385 2.00000000 :BAN00042: 42 0.439738 0.493310 2.00000000 :BAN00043: 43 0.450715 0.526838 2.00000000 :BAN00044: 44 0.460267 0.546146 1.98176866 :BAN00045: 45 0.493508 0.556608 1.93465257 :BAN00046: 46 0.495594 0.556608 1.90582854 :BAN00047: 47 0.514025 0.657299 0.09524266 :BAN00048: 48 0.517044 0.681786 0.08250757 :BAN00049: 49 0.592529 0.753893 0.00000000 :BAN00050: 50 0.592999 0.753893 0.00000000 :BAN00051: 51 0.743445 0.835904 0.00000000 :BAN00052: 52 0.783742 0.837270 0.00000000 :BAN00053: 53 0.822584 0.842623 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03973 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63381 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4247 6.1891 0.0261 2.1190 4.3057 0.0000 1.2876 1.2678 1.1720 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3054 0.0725 -0.2227 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: 0.3077 0.3809 0.3624 0.3960 6.1166 0.4810 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.920929 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0174 0.0102 0.5403 1.0643 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3709 9.9608 -1.9674 0.0003 -1.6804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3917 1.5917 0.3955 0.0565 0.4680 0.0098 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.786552 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 1.4812 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0039 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.220784 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499350 :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 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.552429 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838482726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244169271 Ry :2S 001: 2S -59.167868558 Ry :2PP001: 2P* -50.870127800 Ry :2P 001: 2P -49.952701236 Ry :3S 001: 3S -5.837401675 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.447 0.000 0.000 -579.447 :1S 002: 1S -860.072369368 Ry :2S 002: 2S -108.204771287 Ry :2PP002: 2P* -96.561329205 Ry :2P 002: 2P -93.874044436 Ry :3S 002: 3S -12.961619831 Ry :3PP002: 3P* -9.050578660 Ry :3P 002: 3P -8.681527718 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544720625 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.620 0.000 0.000 -762.620 :1S 004: 1S -2844.675055731 Ry :2S 004: 2S -451.659220073 Ry :2PP004: 2P* -425.873529128 Ry :2P 004: 2P -395.508175961 Ry :3S 004: 3S -95.664012059 Ry :3PP004: 3P* -84.798055622 Ry :3P 004: 3P -78.879566763 Ry :3DD004: 3D* -59.857737821 Ry :3D 004: 3D -58.591578015 Ry :4S 004: 4S -18.369873780 Ry :4PP004: 4P* -14.373064290 Ry :4P 004: 4P -13.115301449 Ry :4DD004: 4D* -6.566883461 Ry :4D 004: 4D -6.348768331 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870961 0.000000 14883.119723 14888.990684 :RTO002: 2 39.236499 0.000000 34991.569914 35030.806413 :RTO003: 3 15.200810 0.000000 304.050011 319.250822 :RTO004: 4 321.197242 0.000000 350518.815223 350840.012465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4191265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213763 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213375 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001213 :DIS : CHARGE DISTANCE ( 0.0009200 for atom 1 spin 1) 0.0003056 :BIG check (qbig,qrms,qtot) 0.307D-03 0.332D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10565 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0002452 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.5822 Expected 0.2415 Next 0.3728 All 0.5327 :INFO : Bounds 0.375D+00 0.200D+00 0.268D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.481 RED 0.582 PRED 0.242 NEXT 0.373 :INFO : DMIXM and Projections 0.200D+00 0.373D+00 :DIRP : |BROYD|= 0.659D-03 |PRATT|= 0.339D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.279D-02 |PRATT|= 0.208D-02 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.414 0.000 0.000 159.414 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.300 0.000 0.000 121.300 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.414 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.300 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.414000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.300000000 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 = 0.55043E+00 :EFG001: EFG = 0.91759 *10**21 V / m**2 V20 TOT/SRF= 0.79465 -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 -0.45879 0.00000 0.00000 -0.45879 0.00000 0.00000 0.00000 -0.45879 0.00000 0.00000 -0.45879 0.00000 0.00000 0.00000 0.91759 0.00000 0.00000 0.91759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.82669 *10**21 V / m**2 V20 TOT/SRF= -1.58196 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91334 0.00000 0.00000 0.91334 0.00000 0.00000 0.00000 0.91334 0.00000 0.00000 0.91334 0.00000 0.00000 0.00000 -1.82669 0.00000 0.00000 -1.82669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63975E+00 :EFG003: EFG = 1.08949 *10**21 V / m**2 V20 TOT/SRF= 0.94353 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54475 0.00000 0.00000 -0.54475 0.00000 0.00000 0.00000 -0.54475 0.00000 0.00000 -0.54475 0.00000 0.00000 0.00000 1.08949 0.00000 0.00000 1.08949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90458E-01 :EFG004: EFG = 3.55791 *10**21 V / m**2 V20 TOT/SRF= 3.08124 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77896 0.00000 0.00000 -1.77896 0.00000 0.00000 0.00000 -1.77896 0.00000 0.00000 -1.77896 0.00000 0.00000 0.00000 3.55791 0.00000 0.00000 3.55791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.947 0.000 0.000 738.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.903 0.000 0.000 883.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654643E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654643E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214386E-02 :DEN : DENSITY INTEGRALS = -19163.447154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29175 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05200 -0.29175 -0.76025 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483849 -3.3483849 -3.3442818 -3.3442818 -3.3390191 :EIG00006: -3.3381481 -1.9684600 -1.9682176 -1.9676858 -1.9676858 :EIG00011: -1.9676284 -1.9676284 -1.9674632 -1.9674433 -1.9666638 :EIG00016: -1.9666180 -1.7308118 -1.7141433 -0.7937213 -0.6956046 :EIG00021: -0.5445972 -0.5445972 -0.5182471 -0.5095353 -0.5095353 :EIG00026: -0.4252178 -0.2545413 -0.1729391 0.2470778 0.2821575 :EIG00031: 0.2867198 0.3044867 0.3044867 0.3370469 0.3370469 :EIG00036: 0.3427859 0.3916692 0.4127015 0.4127015 0.4141382 :EIG00041: 0.4141382 0.4889363 0.5268323 0.5283931 0.5550267 :EIG00046: 0.5550267 0.5693220 0.6799486 0.7538833 0.7538833 :EIG00051: 0.7581197 0.7837381 0.8341098 0.8352181 0.8365741 :EIG00056: 0.8487151 0.8487151 0.8576714 0.8576714 0.8595290 :EIG00061: 0.8626885 0.8674179 0.8674179 0.8747801 0.8833523 :EIG00066: 0.8833523 0.9007346 0.9364162 0.9636267 0.9932545 :EIG00071: 1.0112404 1.0593334 1.0801889 1.0869986 1.0869986 :EIG00076: 1.1079538 1.1079538 1.1831587 1.2509348 1.2509348 :EIG00081: 1.2674831 1.3573663 1.4377853 1.4617804 1.4617804 :EIG00086: 1.5262707 1.5314875 1.5702899 1.5761086 1.5761086 :EIG00091: 1.6790226 1.6790226 1.6920038 1.7606906 1.8687222 :EIG00096: 1.9083752 1.9083752 1.9482762 1.9675945 1.9675945 :EIG00101: 1.9688148 1.9910683 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369290 0.421958 2.00000000 :BAN00039: 39 0.378211 0.438722 2.00000000 :BAN00040: 40 0.401801 0.440466 2.00000000 :BAN00041: 41 0.414138 0.457386 2.00000000 :BAN00042: 42 0.439740 0.493305 2.00000000 :BAN00043: 43 0.450712 0.526835 2.00000000 :BAN00044: 44 0.460264 0.546141 1.98177036 :BAN00045: 45 0.493507 0.556608 1.93464663 :BAN00046: 46 0.495592 0.556608 1.90583110 :BAN00047: 47 0.514023 0.657293 0.09524627 :BAN00048: 48 0.517041 0.681785 0.08250564 :BAN00049: 49 0.592524 0.753883 0.00000000 :BAN00050: 50 0.592994 0.753883 0.00000000 :BAN00051: 51 0.743436 0.835903 0.00000000 :BAN00052: 52 0.783738 0.837269 0.00000000 :BAN00053: 53 0.822582 0.842622 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03973 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63381 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4246 6.1891 0.0261 2.1190 4.3056 0.0000 1.2877 1.2678 1.1720 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3054 0.0725 -0.2227 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: 0.3077 0.3809 0.3624 0.3960 6.1166 0.4810 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.920950 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0174 0.0102 0.5403 1.0643 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3709 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3917 1.5918 0.3955 0.0565 0.4680 0.0098 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.785934 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 1.4812 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0039 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.220883 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499346 :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 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.552260 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839099948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244436756 Ry :2S 001: 2S -59.168020175 Ry :2PP001: 2P* -50.870294843 Ry :2P 001: 2P -49.952866897 Ry :3S 001: 3S -5.837417809 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.443 0.000 0.000 -579.443 :1S 002: 1S -860.072398648 Ry :2S 002: 2S -108.204796952 Ry :2PP002: 2P* -96.561355463 Ry :2P 002: 2P -93.874070613 Ry :3S 002: 3S -12.961638574 Ry :3PP002: 3P* -9.050597302 Ry :3P 002: 3P -8.681546228 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544726693 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 -2844.675052898 Ry :2S 004: 2S -451.659217602 Ry :2PP004: 2P* -425.873526592 Ry :2P 004: 2P -395.508173449 Ry :3S 004: 3S -95.664010109 Ry :3PP004: 3P* -84.798053643 Ry :3P 004: 3P -78.879564816 Ry :3DD004: 3D* -59.857735801 Ry :3D 004: 3D -58.591576006 Ry :4S 004: 4S -18.369872643 Ry :4PP004: 4P* -14.373063188 Ry :4P 004: 4P -13.115300396 Ry :4DD004: 4D* -6.566882536 Ry :4D 004: 4D -6.348767426 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870692 0.000000 14883.122920 14888.993612 :RTO002: 2 39.236720 0.000000 34991.570151 35030.806871 :RTO003: 3 15.200820 0.000000 304.050012 319.250833 :RTO004: 4 321.197106 0.000000 350518.815111 350840.012217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4190749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272120 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000347 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0007197 for atom 1 spin 1) 0.0002609 :BIG check (qbig,qrms,qtot) 0.240D-03 0.265D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10583 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0001826 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8816 Expected 0.3728 Next 0.1720 All 0.7526 :INFO : Bounds 0.266D+00 0.200D+00 0.581D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.458 RED 0.882 PRED 0.373 NEXT 0.172 :INFO : DMIXM and Projections 0.200D+00 0.172D+00 :DIRP : |BROYD|= 0.806D-03 |PRATT|= 0.337D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.383D-02 |PRATT|= 0.157D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.504 0.000 0.000 159.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.262 0.000 0.000 121.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.262000000 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 = 0.55037E+00 :EFG001: EFG = 0.89913 *10**21 V / m**2 V20 TOT/SRF= 0.77867 -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 -0.44956 0.00000 0.00000 -0.44956 0.00000 0.00000 0.00000 -0.44956 0.00000 0.00000 -0.44956 0.00000 0.00000 0.00000 0.89913 0.00000 0.00000 0.89913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.82618 *10**21 V / m**2 V20 TOT/SRF= -1.58152 -0.02148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91309 0.00000 0.00000 0.91309 0.00000 0.00000 0.00000 0.91309 0.00000 0.00000 0.91309 0.00000 0.00000 0.00000 -1.82618 0.00000 0.00000 -1.82618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63978E+00 :EFG003: EFG = 1.08986 *10**21 V / m**2 V20 TOT/SRF= 0.94385 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54493 0.00000 0.00000 -0.54493 0.00000 0.00000 0.00000 -0.54493 0.00000 0.00000 -0.54493 0.00000 0.00000 0.00000 1.08986 0.00000 0.00000 1.08986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90487E-01 :EFG004: EFG = 3.55890 *10**21 V / m**2 V20 TOT/SRF= 3.08210 0.01237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77945 0.00000 0.00000 -1.77945 0.00000 0.00000 0.00000 -1.77945 0.00000 0.00000 -1.77945 0.00000 0.00000 0.00000 3.55890 0.00000 0.00000 3.55890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.247 0.000 0.000 740.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.586 0.000 0.000 883.586 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654766E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654766E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214377E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214377E-02 :DEN : DENSITY INTEGRALS = -19163.444174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19877 -0.29184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63552 0.19877 -0.83429 v5,v5c,v5x -1.05207 -0.29184 -0.76023 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484536 -3.3484536 -3.3443506 -3.3443506 -3.3390157 :EIG00006: -3.3381447 -1.9684843 -1.9682418 -1.9677122 -1.9677122 :EIG00011: -1.9676548 -1.9676548 -1.9674875 -1.9674676 -1.9666908 :EIG00016: -1.9666451 -1.7307816 -1.7141131 -0.7936973 -0.6955818 :EIG00021: -0.5445668 -0.5445668 -0.5182211 -0.5095048 -0.5095048 :EIG00026: -0.4251965 -0.2545674 -0.1729615 0.2470824 0.2821428 :EIG00031: 0.2867441 0.3045089 0.3045089 0.3370292 0.3370292 :EIG00036: 0.3427582 0.3916017 0.4126767 0.4126767 0.4141564 :EIG00041: 0.4141564 0.4889291 0.5267615 0.5283895 0.5550033 :EIG00046: 0.5550033 0.5692474 0.6799470 0.7538716 0.7538716 :EIG00051: 0.7581345 0.7837596 0.8340694 0.8352502 0.8365702 :EIG00056: 0.8487466 0.8487466 0.8577000 0.8577000 0.8595599 :EIG00061: 0.8627111 0.8674473 0.8674473 0.8748084 0.8833840 :EIG00066: 0.8833840 0.9007623 0.9364378 0.9636484 0.9932728 :EIG00071: 1.0112692 1.0593362 1.0802024 1.0869972 1.0869972 :EIG00076: 1.1079640 1.1079640 1.1831678 1.2509383 1.2509383 :EIG00081: 1.2674992 1.3573567 1.4377769 1.4617806 1.4617806 :EIG00086: 1.5262409 1.5315013 1.5702744 1.5761000 1.5761000 :EIG00091: 1.6790334 1.6790334 1.6919800 1.7606925 1.8687230 :EIG00096: 1.9083707 1.9083707 1.9482917 1.9675941 1.9675941 :EIG00101: 1.9688190 1.9910707 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369268 0.421930 2.00000000 :BAN00039: 39 0.378203 0.438700 2.00000000 :BAN00040: 40 0.401819 0.440442 2.00000000 :BAN00041: 41 0.414156 0.457336 2.00000000 :BAN00042: 42 0.439710 0.493298 2.00000000 :BAN00043: 43 0.450697 0.526764 2.00000000 :BAN00044: 44 0.460254 0.546138 1.98174409 :BAN00045: 45 0.493454 0.556585 1.93466840 :BAN00046: 46 0.495560 0.556585 1.90575753 :BAN00047: 47 0.513977 0.657277 0.09527917 :BAN00048: 48 0.517007 0.681778 0.08255081 :BAN00049: 49 0.592476 0.753872 0.00000000 :BAN00050: 50 0.592947 0.753872 0.00000000 :BAN00051: 51 0.743427 0.835931 0.00000000 :BAN00052: 52 0.783760 0.837301 0.00000000 :BAN00053: 53 0.822605 0.842652 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4246 6.1893 0.0261 2.1190 4.3057 0.0000 1.2875 1.2681 1.1722 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3624 0.3960 6.1168 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.942500 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0174 0.0102 0.5403 1.0643 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3709 9.9608 -1.9675 0.0003 -1.6804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3917 1.5917 0.3955 0.0565 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.784640 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 1.4812 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 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0039 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.220963 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499287 :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 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.553082 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840141708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244724139 Ry :2S 001: 2S -59.168171879 Ry :2PP001: 2P* -50.870463458 Ry :2P 001: 2P -49.953034019 Ry :3S 001: 3S -5.837462323 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.148 0.000 0.000 -580.148 :1S 002: 1S -860.072424029 Ry :2S 002: 2S -108.204821997 Ry :2PP002: 2P* -96.561380466 Ry :2P 002: 2P -93.874095618 Ry :3S 002: 3S -12.961664600 Ry :3PP002: 3P* -9.050623268 Ry :3P 002: 3P -8.681572198 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544714612 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.376 0.000 0.000 -762.376 :1S 004: 1S -2844.675022369 Ry :2S 004: 2S -451.659186962 Ry :2PP004: 2P* -425.873495968 Ry :2P 004: 2P -395.508142819 Ry :3S 004: 3S -95.663979397 Ry :3PP004: 3P* -84.798022936 Ry :3P 004: 3P -78.879534103 Ry :3DD004: 3D* -59.857705096 Ry :3D 004: 3D -58.591545299 Ry :4S 004: 4S -18.369841676 Ry :4PP004: 4P* -14.373032203 Ry :4P 004: 4P -13.115269388 Ry :4DD004: 4D* -6.566851494 Ry :4D 004: 4D -6.348736378 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870761 0.000000 14883.125700 14888.996462 :RTO002: 2 39.237121 0.000000 34991.570155 35030.807276 :RTO003: 3 15.200854 0.000000 304.050022 319.250877 :RTO004: 4 321.196608 0.000000 350518.815175 350840.011783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4187940 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271975 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000618 :DIS : CHARGE DISTANCE ( 0.0004637 for atom 1 spin 1) 0.0001792 :BIG check (qbig,qrms,qtot) 0.155D-03 0.175D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10586 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0001020 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.6667 Expected 0.1720 Next 0.1919 All 0.5687 :INFO : Bounds 0.352D+00 0.200D+00 0.521D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.311 RED 0.667 PRED 0.172 NEXT 0.192 :INFO : DMIXM and Projections 0.200D+00 0.192D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.249D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.872D-03 |PRATT|= 0.891D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.099 0.000 0.000 160.099 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.210 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.099 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.210000000 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 = 0.55033E+00 :EFG001: EFG = 0.89447 *10**21 V / m**2 V20 TOT/SRF= 0.77463 -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 -0.44724 0.00000 0.00000 -0.44724 0.00000 0.00000 0.00000 -0.44724 0.00000 0.00000 -0.44724 0.00000 0.00000 0.00000 0.89447 0.00000 0.00000 0.89447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.82281 *10**21 V / m**2 V20 TOT/SRF= -1.57860 -0.02145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 -1.82281 0.00000 0.00000 -1.82281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63980E+00 :EFG003: EFG = 1.09037 *10**21 V / m**2 V20 TOT/SRF= 0.94429 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54519 0.00000 0.00000 -0.54519 0.00000 0.00000 0.00000 -0.54519 0.00000 0.00000 -0.54519 0.00000 0.00000 0.00000 1.09037 0.00000 0.00000 1.09037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90504E-01 :EFG004: EFG = 3.56146 *10**21 V / m**2 V20 TOT/SRF= 3.08431 0.01239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78073 0.00000 0.00000 -1.78073 0.00000 0.00000 0.00000 -1.78073 0.00000 0.00000 -1.78073 0.00000 0.00000 0.00000 3.56146 0.00000 0.00000 3.56146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.683 0.000 0.000 740.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.320 0.000 0.000 883.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654776E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214395E-02 :DEN : DENSITY INTEGRALS = -19163.445498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19878 -0.29190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63551 0.19878 -0.83429 v5,v5c,v5x -1.05213 -0.29190 -0.76023 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484917 -3.3484917 -3.3443887 -3.3443887 -3.3390375 :EIG00006: -3.3381665 -1.9684772 -1.9682348 -1.9677069 -1.9677069 :EIG00011: -1.9676494 -1.9676494 -1.9674805 -1.9674606 -1.9666860 :EIG00016: -1.9666403 -1.7307658 -1.7140975 -0.7936799 -0.6955623 :EIG00021: -0.5445497 -0.5445497 -0.5182085 -0.5094877 -0.5094877 :EIG00026: -0.4251838 -0.2545795 -0.1729676 0.2470879 0.2821292 :EIG00031: 0.2867631 0.3045260 0.3045260 0.3370126 0.3370126 :EIG00036: 0.3427421 0.3915591 0.4126592 0.4126592 0.4141704 :EIG00041: 0.4141704 0.4889078 0.5267208 0.5283748 0.5549790 :EIG00046: 0.5549790 0.5692050 0.6799472 0.7538642 0.7538642 :EIG00051: 0.7581411 0.7837717 0.8340498 0.8352666 0.8365685 :EIG00056: 0.8487631 0.8487631 0.8577140 0.8577140 0.8595758 :EIG00061: 0.8627212 0.8674611 0.8674611 0.8748222 0.8834004 :EIG00066: 0.8834004 0.9007789 0.9364459 0.9636603 0.9932811 :EIG00071: 1.0112861 1.0593309 1.0802097 1.0869955 1.0869955 :EIG00076: 1.1079702 1.1079702 1.1831734 1.2509416 1.2509416 :EIG00081: 1.2675062 1.3573531 1.4377731 1.4617800 1.4617800 :EIG00086: 1.5262265 1.5315090 1.5702670 1.5760914 1.5760914 :EIG00091: 1.6790416 1.6790416 1.6919624 1.7606926 1.8687209 :EIG00096: 1.9083667 1.9083667 1.9482998 1.9675955 1.9675955 :EIG00101: 1.9688227 1.9910721 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369254 0.421910 2.00000000 :BAN00039: 39 0.378200 0.438674 2.00000000 :BAN00040: 40 0.401834 0.440414 2.00000000 :BAN00041: 41 0.414170 0.457300 2.00000000 :BAN00042: 42 0.439681 0.493276 2.00000000 :BAN00043: 43 0.450680 0.526723 2.00000000 :BAN00044: 44 0.460243 0.546127 1.98173744 :BAN00045: 45 0.493418 0.556561 1.93469543 :BAN00046: 46 0.495532 0.556561 1.90573616 :BAN00047: 47 0.513950 0.657266 0.09528151 :BAN00048: 48 0.516980 0.681775 0.08254946 :BAN00049: 49 0.592443 0.753864 0.00000000 :BAN00050: 50 0.592914 0.753864 0.00000000 :BAN00051: 51 0.743421 0.835945 0.00000000 :BAN00052: 52 0.783772 0.837317 0.00000000 :BAN00053: 53 0.822617 0.842668 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63375 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4247 6.1896 0.0261 2.1190 4.3057 0.0000 1.2875 1.2682 1.1723 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3624 0.3960 6.1171 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.947259 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604510.0174 0.0102 0.5403 1.0643 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5916 0.3955 0.0565 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.783837 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 1.4812 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 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220960 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499252 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.553666 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840480291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244721059 Ry :2S 001: 2S -59.168177888 Ry :2PP001: 2P* -50.870467862 Ry :2P 001: 2P -49.953038576 Ry :3S 001: 3S -5.837494181 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.424 0.000 0.000 -580.424 :1S 002: 1S -860.072408584 Ry :2S 002: 2S -108.204809281 Ry :2PP002: 2P* -96.561367258 Ry :2P 002: 2P -93.874082476 Ry :3S 002: 3S -12.961658080 Ry :3PP002: 3P* -9.050616821 Ry :3P 002: 3P -8.681565869 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544692968 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.127 0.000 0.000 -762.127 :1S 004: 1S -2844.675007859 Ry :2S 004: 2S -451.659172366 Ry :2PP004: 2P* -425.873481376 Ry :2P 004: 2P -395.508128224 Ry :3S 004: 3S -95.663964834 Ry :3PP004: 3P* -84.798008373 Ry :3P 004: 3P -78.879519539 Ry :3DD004: 3D* -59.857690525 Ry :3D 004: 3D -58.591530728 Ry :4S 004: 4S -18.369826964 Ry :4PP004: 4P* -14.373017475 Ry :4P 004: 4P -13.115254642 Ry :4DD004: 4D* -6.566836686 Ry :4D 004: 4D -6.348721562 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870990 0.000000 14883.125186 14888.996176 :RTO002: 2 39.237058 0.000000 34991.569958 35030.807016 :RTO003: 3 15.200837 0.000000 304.050021 319.250858 :RTO004: 4 321.196454 0.000000 350518.815204 350840.011658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4185696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0002587 for atom 1 spin 1) 0.0000967 :BIG check (qbig,qrms,qtot) 0.862D-04 0.963D-04 0.967D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10574 DISTAN 0.0000360 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0000557 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.5713 Expected 0.1919 Next 0.1587 All 0.5502 :INFO : Bounds 0.363D+00 0.200D+00 0.630D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.137 RED 0.571 PRED 0.192 NEXT 0.159 :INFO : DMIXM and Projections 0.200D+00 0.159D+00 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.143D-03 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.947D-03 |PRATT|= 0.489D-03 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480323 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.259 0.000 0.000 160.259 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.193 0.000 0.000 121.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.259 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.193000000 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 = 0.55029E+00 :EFG001: EFG = 0.89132 *10**21 V / m**2 V20 TOT/SRF= 0.77191 -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 -0.44566 0.00000 0.00000 -0.44566 0.00000 0.00000 0.00000 -0.44566 0.00000 0.00000 -0.44566 0.00000 0.00000 0.00000 0.89132 0.00000 0.00000 0.89132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.81875 *10**21 V / m**2 V20 TOT/SRF= -1.57508 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90938 0.00000 0.00000 0.90938 0.00000 0.00000 0.00000 0.90938 0.00000 0.00000 0.90938 0.00000 0.00000 0.00000 -1.81875 0.00000 0.00000 -1.81875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63981E+00 :EFG003: EFG = 1.09095 *10**21 V / m**2 V20 TOT/SRF= 0.94479 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54548 0.00000 0.00000 -0.54548 0.00000 0.00000 0.00000 -0.54548 0.00000 0.00000 -0.54548 0.00000 0.00000 0.00000 1.09095 0.00000 0.00000 1.09095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90520E-01 :EFG004: EFG = 3.56489 *10**21 V / m**2 V20 TOT/SRF= 3.08728 0.01241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78244 0.00000 0.00000 -1.78244 0.00000 0.00000 0.00000 -1.78244 0.00000 0.00000 -1.78244 0.00000 0.00000 0.00000 3.56489 0.00000 0.00000 3.56489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.092 0.000 0.000 741.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.987 0.000 0.000 882.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564306E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214409E-02 :DEN : DENSITY INTEGRALS = -19163.447364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19880 -0.29196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63549 0.19880 -0.83429 v5,v5c,v5x -1.05218 -0.29196 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485252 -3.3485252 -3.3444222 -3.3444222 -3.3390614 :EIG00006: -3.3381904 -1.9684714 -1.9682290 -1.9677029 -1.9677029 :EIG00011: -1.9676455 -1.9676455 -1.9674748 -1.9674549 -1.9666826 :EIG00016: -1.9666369 -1.7307492 -1.7140811 -0.7936637 -0.6955446 :EIG00021: -0.5445318 -0.5445318 -0.5181954 -0.5094699 -0.5094699 :EIG00026: -0.4251712 -0.2545917 -0.1729738 0.2470932 0.2821150 :EIG00031: 0.2867809 0.3045421 0.3045421 0.3369957 0.3369957 :EIG00036: 0.3427270 0.3915199 0.4126417 0.4126417 0.4141832 :EIG00041: 0.4141832 0.4888855 0.5266844 0.5283594 0.5549547 :EIG00046: 0.5549547 0.5691672 0.6799473 0.7538571 0.7538571 :EIG00051: 0.7581480 0.7837844 0.8340325 0.8352847 0.8365670 :EIG00056: 0.8487813 0.8487813 0.8577293 0.8577293 0.8595933 :EIG00061: 0.8627323 0.8674765 0.8674765 0.8748373 0.8834186 :EIG00066: 0.8834186 0.9007960 0.9364551 0.9636727 0.9932896 :EIG00071: 1.0113038 1.0593253 1.0802163 1.0869941 1.0869941 :EIG00076: 1.1079767 1.1079767 1.1831787 1.2509450 1.2509450 :EIG00081: 1.2675125 1.3573501 1.4377691 1.4617797 1.4617797 :EIG00086: 1.5262130 1.5315170 1.5702595 1.5760828 1.5760828 :EIG00091: 1.6790497 1.6790497 1.6919449 1.7606930 1.8687185 :EIG00096: 1.9083628 1.9083628 1.9483080 1.9675969 1.9675969 :EIG00101: 1.9688267 1.9910745 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369241 0.421890 2.00000000 :BAN00039: 39 0.378197 0.438649 2.00000000 :BAN00040: 40 0.401847 0.440387 2.00000000 :BAN00041: 41 0.414183 0.457266 2.00000000 :BAN00042: 42 0.439653 0.493253 2.00000000 :BAN00043: 43 0.450664 0.526687 2.00000000 :BAN00044: 44 0.460232 0.546114 1.98173308 :BAN00045: 45 0.493384 0.556538 1.93472273 :BAN00046: 46 0.495504 0.556538 1.90572132 :BAN00047: 47 0.513925 0.657255 0.09527981 :BAN00048: 48 0.516954 0.681773 0.08254306 :BAN00049: 49 0.592413 0.753857 0.00000000 :BAN00050: 50 0.592883 0.753857 0.00000000 :BAN00051: 51 0.743415 0.835960 0.00000000 :BAN00052: 52 0.783784 0.837335 0.00000000 :BAN00053: 53 0.822631 0.842685 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4247 6.1898 0.0261 2.1190 4.3057 0.0000 1.2875 1.2683 1.1723 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3624 0.3959 6.1172 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.949392 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604510.0174 0.0102 0.5402 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3916 1.5916 0.3954 0.0565 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.783262 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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220947 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499217 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3658 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1568 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.554181 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840815928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244696130 Ry :2S 001: 2S -59.168171075 Ry :2PP001: 2P* -50.870458254 Ry :2P 001: 2P -49.953029228 Ry :3S 001: 3S -5.837523419 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.697 0.000 0.000 -580.697 :1S 002: 1S -860.072395816 Ry :2S 002: 2S -108.204798832 Ry :2PP002: 2P* -96.561356388 Ry :2P 002: 2P -93.874071662 Ry :3S 002: 3S -12.961653015 Ry :3PP002: 3P* -9.050611814 Ry :3P 002: 3P -8.681560964 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544676244 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.817 0.000 0.000 -761.817 :1S 004: 1S -2844.674988740 Ry :2S 004: 2S -451.659153466 Ry :2PP004: 2P* -425.873462417 Ry :2P 004: 2P -395.508109286 Ry :3S 004: 3S -95.663946565 Ry :3PP004: 3P* -84.797990072 Ry :3P 004: 3P -78.879501274 Ry :3DD004: 3D* -59.857672163 Ry :3D 004: 3D -58.591512378 Ry :4S 004: 4S -18.369809646 Ry :4PP004: 4P* -14.373000195 Ry :4P 004: 4P -13.115237417 Ry :4DD004: 4D* -6.566819549 Ry :4D 004: 4D -6.348704441 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871238 0.000000 14883.124423 14888.995661 :RTO002: 2 39.237009 0.000000 34991.569791 35030.806801 :RTO003: 3 15.200832 0.000000 304.050023 319.250855 :RTO004: 4 321.196226 0.000000 350518.815078 350840.011304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000124 :DIS : CHARGE DISTANCE ( 0.0000558 for atom 1 spin 1) 0.0000192 :BIG check (qbig,qrms,qtot) 0.186D-04 0.203D-04 0.192D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10561 DISTAN 0.0000115 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0000125 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.2757 Expected 0.1587 Next 0.3063 All 0.2324 :INFO : Bounds 0.400D+00 0.200D+00 0.326D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.805 RED 0.276 PRED 0.159 NEXT 0.306 :INFO : DMIXM and Projections 0.200D+00 0.306D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.428D-04 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.113D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.395 0.000 0.000 160.395 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.170 0.000 0.000 121.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.395 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.170 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.395000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.170000000 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 = 0.55028E+00 :EFG001: EFG = 0.89014 *10**21 V / m**2 V20 TOT/SRF= 0.77088 -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 -0.44507 0.00000 0.00000 -0.44507 0.00000 0.00000 0.00000 -0.44507 0.00000 0.00000 -0.44507 0.00000 0.00000 0.00000 0.89014 0.00000 0.00000 0.89014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81744 *10**21 V / m**2 V20 TOT/SRF= -1.57395 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90872 0.00000 0.00000 0.90872 0.00000 0.00000 0.00000 0.90872 0.00000 0.00000 0.90872 0.00000 0.00000 0.00000 -1.81744 0.00000 0.00000 -1.81744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09113 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09113 0.00000 0.00000 1.09113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56634 *10**21 V / m**2 V20 TOT/SRF= 3.08854 0.01241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78317 0.00000 0.00000 -1.78317 0.00000 0.00000 0.00000 -1.78317 0.00000 0.00000 -1.78317 0.00000 0.00000 0.00000 3.56634 0.00000 0.00000 3.56634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.281 0.000 0.000 741.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4047286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :DEN : DENSITY INTEGRALS = -19163.448053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29198 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485357 -3.3485357 -3.3444327 -3.3444327 -3.3390686 :EIG00006: -3.3381976 -1.9684755 -1.9682331 -1.9677074 -1.9677074 :EIG00011: -1.9676500 -1.9676500 -1.9674789 -1.9674590 -1.9666872 :EIG00016: -1.9666415 -1.7307417 -1.7140736 -0.7936569 -0.6955374 :EIG00021: -0.5445241 -0.5445241 -0.5181893 -0.5094622 -0.5094622 :EIG00026: -0.4251656 -0.2545978 -0.1729784 0.2470955 0.2821094 :EIG00031: 0.2867880 0.3045487 0.3045487 0.3369895 0.3369895 :EIG00036: 0.3427220 0.3915069 0.4126346 0.4126346 0.4141887 :EIG00041: 0.4141887 0.4888783 0.5266727 0.5283543 0.5549464 :EIG00046: 0.5549464 0.5691551 0.6799470 0.7538538 0.7538538 :EIG00051: 0.7581510 0.7837897 0.8340264 0.8352936 0.8365661 :EIG00056: 0.8487900 0.8487900 0.8577368 0.8577368 0.8596016 :EIG00061: 0.8627379 0.8674842 0.8674842 0.8748448 0.8834274 :EIG00066: 0.8834274 0.9008030 0.9364603 0.9636781 0.9932936 :EIG00071: 1.0113112 1.0593238 1.0802186 1.0869938 1.0869938 :EIG00076: 1.1079796 1.1079796 1.1831809 1.2509461 1.2509461 :EIG00081: 1.2675151 1.3573489 1.4377668 1.4617796 1.4617796 :EIG00086: 1.5262073 1.5315201 1.5702555 1.5760800 1.5760800 :EIG00091: 1.6790527 1.6790527 1.6919385 1.7606930 1.8687177 :EIG00096: 1.9083612 1.9083612 1.9483112 1.9675971 1.9675971 :EIG00101: 1.9688284 1.9910763 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438641 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439643 0.493246 2.00000000 :BAN00043: 43 0.450658 0.526675 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173137 :BAN00045: 45 0.493373 0.556529 1.93473121 :BAN00046: 46 0.495495 0.556529 1.90571629 :BAN00047: 47 0.513917 0.657251 0.09527946 :BAN00048: 48 0.516946 0.681771 0.08254166 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592873 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835967 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842693 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4247 6.1898 0.0261 2.1190 4.3057 0.0000 1.2875 1.2683 1.1723 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3624 0.3959 6.1173 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.950130 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604510.0174 0.0102 0.5402 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3916 1.5916 0.3954 0.0565 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.783089 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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220953 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499202 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3658 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1568 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.554340 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841006127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244686480 Ry :2S 001: 2S -59.168167919 Ry :2PP001: 2P* -50.870454125 Ry :2P 001: 2P -49.953025189 Ry :3S 001: 3S -5.837532403 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.825 0.000 0.000 -580.825 :1S 002: 1S -860.072399607 Ry :2S 002: 2S -108.204802663 Ry :2PP002: 2P* -96.561360197 Ry :2P 002: 2P -93.874075474 Ry :3S 002: 3S -12.961657355 Ry :3PP002: 3P* -9.050616150 Ry :3P 002: 3P -8.681565306 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544670794 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.648 0.000 0.000 -761.648 :1S 004: 1S -2844.674977549 Ry :2S 004: 2S -451.659142528 Ry :2PP004: 2P* -425.873451423 Ry :2P 004: 2P -395.508098312 Ry :3S 004: 3S -95.663936169 Ry :3PP004: 3P* -84.797979647 Ry :3P 004: 3P -78.879490884 Ry :3DD004: 3D* -59.857661689 Ry :3D 004: 3D -58.591501916 Ry :4S 004: 4S -18.369800317 Ry :4PP004: 4P* -14.372990920 Ry :4P 004: 4P -13.115228214 Ry :4DD004: 4D* -6.566810496 Ry :4D 004: 4D -6.348695413 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871314 0.000000 14883.124157 14888.995471 :RTO002: 2 39.237075 0.000000 34991.569784 35030.806859 :RTO003: 3 15.200834 0.000000 304.050025 319.250860 :RTO004: 4 321.196069 0.000000 350518.814926 350840.010996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000076 for atom 2 spin 1) 0.0000043 :BIG check (qbig,qrms,qtot) 0.255D-05 0.338D-05 0.430D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0000047 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.3224 Expected 0.3063 Next 0.6221 All 0.2292 :INFO : Bounds 0.400D+00 0.200D+00 0.161D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.322 PRED 0.306 NEXT 0.622 :INFO : DMIXM and Projections 0.161D+00 0.622D+00 :DIRP : |BROYD|= 0.316D-04 |PRATT|= 0.120D-04 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.586D-04 |PRATT|= 0.204D-04 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270594 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.456 0.000 0.000 160.456 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.147 0.000 0.000 121.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.456 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.147000000 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 = 0.55028E+00 :EFG001: EFG = 0.89000 *10**21 V / m**2 V20 TOT/SRF= 0.77076 -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 -0.44500 0.00000 0.00000 -0.44500 0.00000 0.00000 0.00000 -0.44500 0.00000 0.00000 -0.44500 0.00000 0.00000 0.00000 0.89000 0.00000 0.00000 0.89000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81733 *10**21 V / m**2 V20 TOT/SRF= -1.57386 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90867 0.00000 0.00000 0.90867 0.00000 0.00000 0.00000 0.90867 0.00000 0.00000 0.90867 0.00000 0.00000 0.00000 -1.81733 0.00000 0.00000 -1.81733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09114 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 1.09114 0.00000 0.00000 1.09114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90528E-01 :EFG004: EFG = 3.56674 *10**21 V / m**2 V20 TOT/SRF= 3.08889 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78337 0.00000 0.00000 -1.78337 0.00000 0.00000 0.00000 -1.78337 0.00000 0.00000 -1.78337 0.00000 0.00000 0.00000 3.56674 0.00000 0.00000 3.56674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.320 0.000 0.000 741.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.766 0.000 0.000 882.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654800E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654800E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485351 -3.3485351 -3.3444320 -3.3444320 -3.3390680 :EIG00006: -3.3381969 -1.9684780 -1.9682356 -1.9677098 -1.9677098 :EIG00011: -1.9676524 -1.9676524 -1.9674814 -1.9674615 -1.9666896 :EIG00016: -1.9666438 -1.7307408 -1.7140727 -0.7936565 -0.6955371 :EIG00021: -0.5445232 -0.5445232 -0.5181886 -0.5094614 -0.5094614 :EIG00026: -0.4251651 -0.2545988 -0.1729795 0.2470957 0.2821090 :EIG00031: 0.2867884 0.3045491 0.3045491 0.3369893 0.3369893 :EIG00036: 0.3427220 0.3915070 0.4126341 0.4126341 0.4141890 :EIG00041: 0.4141890 0.4888786 0.5266732 0.5283546 0.5549464 :EIG00046: 0.5549464 0.5691556 0.6799468 0.7538536 0.7538536 :EIG00051: 0.7581514 0.7837903 0.8340264 0.8352949 0.8365660 :EIG00056: 0.8487912 0.8487912 0.8577379 0.8577379 0.8596027 :EIG00061: 0.8627387 0.8674853 0.8674853 0.8748459 0.8834287 :EIG00066: 0.8834287 0.9008036 0.9364612 0.9636788 0.9932941 :EIG00071: 1.0113119 1.0593239 1.0802186 1.0869938 1.0869938 :EIG00076: 1.1079798 1.1079798 1.1831811 1.2509461 1.2509461 :EIG00081: 1.2675153 1.3573489 1.4377664 1.4617796 1.4617796 :EIG00086: 1.5262069 1.5315204 1.5702547 1.5760799 1.5760799 :EIG00091: 1.6790528 1.6790528 1.6919383 1.7606930 1.8687177 :EIG00096: 1.9083611 1.9083611 1.9483115 1.9675970 1.9675970 :EIG00101: 1.9688287 1.9910768 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421882 2.00000000 :BAN00039: 39 0.378196 0.438641 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450658 0.526676 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173123 :BAN00045: 45 0.493373 0.556529 1.93473100 :BAN00046: 46 0.495496 0.556529 1.90571625 :BAN00047: 47 0.513917 0.657251 0.09527949 :BAN00048: 48 0.516946 0.681771 0.08254204 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837345 0.00000000 :BAN00053: 53 0.822638 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4247 6.1898 0.0261 2.1190 4.3057 0.0000 1.2875 1.2683 1.1723 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3624 0.3959 6.1173 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.950120 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604510.0174 0.0102 0.5402 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3916 1.5916 0.3954 0.0565 0.4679 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.783103 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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.220951 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499200 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3658 0.0000 0.0458 0.0505 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1568 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.554348 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841035241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1718723336 = 26.1788449542 sum_i Sigma_oo(i)*n(i)/2= 81.9508258083 *n/2= 81.9802079242 :EORB -0.706812356972 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244681865 Ry :2S 001: 2S -59.168165300 Ry :2PP001: 2P* -50.870451256 Ry :2P 001: 2P -49.953022343 Ry :3S 001: 3S -5.837531673 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.856 0.000 0.000 -580.856 :1S 002: 1S -860.072402702 Ry :2S 002: 2S -108.204805457 Ry :2PP002: 2P* -96.561363034 Ry :2P 002: 2P -93.874078305 Ry :3S 002: 3S -12.961659869 Ry :3PP002: 3P* -9.050618658 Ry :3P 002: 3P -8.681567807 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544671561 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.626 0.000 0.000 -761.626 :1S 004: 1S -2844.674975362 Ry :2S 004: 2S -451.659140409 Ry :2PP004: 2P* -425.873449293 Ry :2P 004: 2P -395.508096186 Ry :3S 004: 3S -95.663934158 Ry :3PP004: 3P* -84.797977630 Ry :3P 004: 3P -78.879488875 Ry :3DD004: 3D* -59.857659662 Ry :3D 004: 3D -58.591499892 Ry :4S 004: 4S -18.369798653 Ry :4PP004: 4P* -14.372989277 Ry :4P 004: 4P -13.115226600 Ry :4DD004: 4D* -6.566808944 Ry :4D 004: 4D -6.348693871 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871314 0.000000 14883.124104 14888.995418 :RTO002: 2 39.237113 0.000000 34991.569796 35030.806909 :RTO003: 3 15.200838 0.000000 304.050027 319.250864 :RTO004: 4 321.196028 0.000000 350518.814875 350840.010904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213289 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270594 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966908 :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 = 0.0000014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000005 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000039 for atom 1 spin 1) 0.0000019 :BIG check (qbig,qrms,qtot) 0.129D-05 0.158D-05 0.186D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0000028 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.5804 Expected 0.6221 Next 0.4959 All 0.5735 :INFO : Bounds 0.280D+00 0.200D+00 0.202D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.608 RED 0.580 PRED 0.622 NEXT 0.496 :INFO : DMIXM and Projections 0.200D+00 0.496D+00 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.791D-05 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.360D-04 |PRATT|= 0.140D-04 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213285 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.464 0.000 0.000 160.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.140 0.000 0.000 121.140 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.140 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.140000000 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 = 0.55028E+00 :EFG001: EFG = 0.88986 *10**21 V / m**2 V20 TOT/SRF= 0.77064 -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 -0.44493 0.00000 0.00000 -0.44493 0.00000 0.00000 0.00000 -0.44493 0.00000 0.00000 -0.44493 0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.88986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81730 *10**21 V / m**2 V20 TOT/SRF= -1.57383 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90865 0.00000 0.00000 0.90865 0.00000 0.00000 0.00000 0.90865 0.00000 0.00000 0.90865 0.00000 0.00000 0.00000 -1.81730 0.00000 0.00000 -1.81730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09113 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09113 0.00000 0.00000 1.09113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56707 *10**21 V / m**2 V20 TOT/SRF= 3.08917 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78354 0.00000 0.00000 -1.78354 0.00000 0.00000 0.00000 -1.78354 0.00000 0.00000 -1.78354 0.00000 0.00000 0.00000 3.56707 0.00000 0.00000 3.56707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.347 0.000 0.000 741.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.813 0.000 0.000 882.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654810E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485350 -3.3485350 -3.3444319 -3.3444319 -3.3390680 :EIG00006: -3.3381970 -1.9684773 -1.9682349 -1.9677090 -1.9677090 :EIG00011: -1.9676515 -1.9676515 -1.9674807 -1.9674608 -1.9666887 :EIG00016: -1.9666430 -1.7307414 -1.7140733 -0.7936570 -0.6955375 :EIG00021: -0.5445238 -0.5445238 -0.5181892 -0.5094620 -0.5094620 :EIG00026: -0.4251656 -0.2545985 -0.1729792 0.2470955 0.2821093 :EIG00031: 0.2867879 0.3045487 0.3045487 0.3369894 0.3369894 :EIG00036: 0.3427221 0.3915073 0.4126344 0.4126344 0.4141886 :EIG00041: 0.4141886 0.4888787 0.5266733 0.5283547 0.5549465 :EIG00046: 0.5549465 0.5691557 0.6799469 0.7538537 0.7538537 :EIG00051: 0.7581511 0.7837899 0.8340265 0.8352942 0.8365660 :EIG00056: 0.8487905 0.8487905 0.8577372 0.8577372 0.8596021 :EIG00061: 0.8627382 0.8674847 0.8674847 0.8748453 0.8834280 :EIG00066: 0.8834280 0.9008031 0.9364607 0.9636784 0.9932937 :EIG00071: 1.0113114 1.0593239 1.0802185 1.0869938 1.0869938 :EIG00076: 1.1079796 1.1079796 1.1831809 1.2509460 1.2509460 :EIG00081: 1.2675151 1.3573488 1.4377665 1.4617796 1.4617796 :EIG00086: 1.5262070 1.5315203 1.5702549 1.5760800 1.5760800 :EIG00091: 1.6790527 1.6790527 1.6919387 1.7606929 1.8687177 :EIG00096: 1.9083611 1.9083611 1.9483114 1.9675970 1.9675970 :EIG00101: 1.9688287 1.9910765 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438641 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450658 0.526676 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173118 :BAN00045: 45 0.493374 0.556530 1.93473097 :BAN00046: 46 0.495496 0.556530 1.90571611 :BAN00047: 47 0.513917 0.657251 0.09527967 :BAN00048: 48 0.516946 0.681771 0.08254207 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839499 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819481 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219914 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499407 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551213 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841438759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244681146 Ry :2S 001: 2S -59.168165519 Ry :2PP001: 2P* -50.870451383 Ry :2P 001: 2P -49.953022478 Ry :3S 001: 3S -5.837531673 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.878 0.000 0.000 -580.878 :1S 002: 1S -860.072401302 Ry :2S 002: 2S -108.204804111 Ry :2PP002: 2P* -96.561361670 Ry :2P 002: 2P -93.874076944 Ry :3S 002: 3S -12.961659043 Ry :3PP002: 3P* -9.050617840 Ry :3P 002: 3P -8.681567001 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672091 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.669 0.000 0.000 -761.669 :1S 004: 1S -2844.674976724 Ry :2S 004: 2S -451.659141674 Ry :2PP004: 2P* -425.873450583 Ry :2P 004: 2P -395.508097467 Ry :3S 004: 3S -95.663935183 Ry :3PP004: 3P* -84.797978666 Ry :3P 004: 3P -78.879489899 Ry :3DD004: 3D* -59.857660721 Ry :3D 004: 3D -58.591500946 Ry :4S 004: 4S -18.369799439 Ry :4PP004: 4P* -14.372990058 Ry :4P 004: 4P -13.115227371 Ry :4DD004: 4D* -6.566809704 Ry :4D 004: 4D -6.348694628 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871025 0.000000 14883.124095 14888.995120 :RTO002: 2 39.239776 0.000000 34991.569779 35030.809555 :RTO003: 3 15.200898 0.000000 304.050027 319.250924 :RTO004: 4 321.197546 0.000000 350518.814909 350840.012455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4216955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214651 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213285 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001457 :DIS : CHARGE DISTANCE ( 0.0023040 for atom 1 spin 1) 0.0007055 :BIG check (qbig,qrms,qtot) 0.768D-03 0.822D-03 0.705D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003119 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006551 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 345.3844 Expected 0.4959 Next 0.0046 All 398.6629 :INFO : Bounds 0.100D+00 0.200D+00 0.218D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 345.384 PRED 0.496 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.458D-02 :DIRP : |BROYD|= 0.472D-04 |PRATT|= 0.432D-03 ANGLE= 108.2 DEGREES :DIRB : |BROYD|= 0.835D-04 |PRATT|= 0.278D-02 ANGLE= 75.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.469 0.000 0.000 160.469 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.144 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.469 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.144000000 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 = 0.55028E+00 :EFG001: EFG = 0.88982 *10**21 V / m**2 V20 TOT/SRF= 0.77061 -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 -0.44491 0.00000 0.00000 -0.44491 0.00000 0.00000 0.00000 -0.44491 0.00000 0.00000 -0.44491 0.00000 0.00000 0.00000 0.88982 0.00000 0.00000 0.88982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81752 *10**21 V / m**2 V20 TOT/SRF= -1.57402 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90876 0.00000 0.00000 0.90876 0.00000 0.00000 0.00000 0.90876 0.00000 0.00000 0.90876 0.00000 0.00000 0.00000 -1.81752 0.00000 0.00000 -1.81752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09112 *10**21 V / m**2 V20 TOT/SRF= 0.94493 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09112 0.00000 0.00000 1.09112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56633 *10**21 V / m**2 V20 TOT/SRF= 3.08853 0.01241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78317 0.00000 0.00000 -1.78317 0.00000 0.00000 0.00000 -1.78317 0.00000 0.00000 -1.78317 0.00000 0.00000 0.00000 3.56633 0.00000 0.00000 3.56633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.298 0.000 0.000 741.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.814 0.000 0.000 882.814 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214407E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214407E-02 :DEN : DENSITY INTEGRALS = -19163.448033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29198 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485358 -3.3485358 -3.3444327 -3.3444327 -3.3390676 :EIG00006: -3.3381966 -1.9684756 -1.9682331 -1.9677074 -1.9677074 :EIG00011: -1.9676500 -1.9676500 -1.9674790 -1.9674591 -1.9666872 :EIG00016: -1.9666415 -1.7307418 -1.7140737 -0.7936570 -0.6955376 :EIG00021: -0.5445242 -0.5445242 -0.5181894 -0.5094623 -0.5094623 :EIG00026: -0.4251657 -0.2545979 -0.1729785 0.2470954 0.2821095 :EIG00031: 0.2867878 0.3045486 0.3045486 0.3369897 0.3369897 :EIG00036: 0.3427219 0.3915068 0.4126348 0.4126348 0.4141885 :EIG00041: 0.4141885 0.4888790 0.5266725 0.5283548 0.5549467 :EIG00046: 0.5549467 0.5691550 0.6799469 0.7538540 0.7538540 :EIG00051: 0.7581510 0.7837897 0.8340262 0.8352934 0.8365661 :EIG00056: 0.8487898 0.8487898 0.8577367 0.8577367 0.8596014 :EIG00061: 0.8627378 0.8674840 0.8674840 0.8748447 0.8834272 :EIG00066: 0.8834272 0.9008029 0.9364602 0.9636781 0.9932935 :EIG00071: 1.0113111 1.0593238 1.0802186 1.0869937 1.0869937 :EIG00076: 1.1079795 1.1079795 1.1831809 1.2509461 1.2509461 :EIG00081: 1.2675151 1.3573489 1.4377668 1.4617796 1.4617796 :EIG00086: 1.5262073 1.5315201 1.5702554 1.5760800 1.5760800 :EIG00091: 1.6790526 1.6790526 1.6919386 1.7606930 1.8687177 :EIG00096: 1.9083612 1.9083612 1.9483112 1.9675971 1.9675971 :EIG00101: 1.9688284 1.9910762 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450658 0.526675 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173095 :BAN00045: 45 0.493373 0.556530 1.93473089 :BAN00046: 46 0.495496 0.556530 1.90571522 :BAN00047: 47 0.513917 0.657251 0.09528016 :BAN00048: 48 0.516946 0.681771 0.08254278 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592873 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835967 0.00000000 :BAN00052: 52 0.783790 0.837343 0.00000000 :BAN00053: 53 0.822637 0.842693 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1873 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839876 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819483 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421464 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219922 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499408 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551186 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841413760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244685851 Ry :2S 001: 2S -59.168167587 Ry :2PP001: 2P* -50.870453762 Ry :2P 001: 2P -49.953024829 Ry :3S 001: 3S -5.837532109 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.835 0.000 0.000 -580.835 :1S 002: 1S -860.072399461 Ry :2S 002: 2S -108.204802544 Ry :2PP002: 2P* -96.561360071 Ry :2P 002: 2P -93.874075349 Ry :3S 002: 3S -12.961657397 Ry :3PP002: 3P* -9.050616194 Ry :3P 002: 3P -8.681565354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544671134 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.666 0.000 0.000 -761.666 :1S 004: 1S -2844.674978071 Ry :2S 004: 2S -451.659143001 Ry :2PP004: 2P* -425.873451909 Ry :2P 004: 2P -395.508098793 Ry :3S 004: 3S -95.663936531 Ry :3PP004: 3P* -84.797980014 Ry :3P 004: 3P -78.879491245 Ry :3DD004: 3D* -59.857662066 Ry :3D 004: 3D -58.591502291 Ry :4S 004: 4S -18.369800547 Ry :4PP004: 4P* -14.372991146 Ry :4P 004: 4P -13.115228434 Ry :4DD004: 4D* -6.566810705 Ry :4D 004: 4D -6.348695620 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871026 0.000000 14883.124153 14888.995179 :RTO002: 2 39.239747 0.000000 34991.569779 35030.809525 :RTO003: 3 15.200895 0.000000 304.050025 319.250920 :RTO004: 4 321.197578 0.000000 350518.814947 350840.012525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4216942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273518 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002585 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001065 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001461 :DIS : CHARGE DISTANCE ( 0.0023006 for atom 1 spin 1) 0.0007029 :BIG check (qbig,qrms,qtot) 0.767D-03 0.821D-03 0.703D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003128 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006536 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0004 Expected 0.0046 Next 0.0017 All 0.9979 :INFO : Bounds 0.100D+00 0.200D+00 0.603D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 1.000 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.166D-02 :DIRP : |BROYD|= 0.591D-04 |PRATT|= 0.428D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.278D-02 ANGLE= 104.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270579 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.463 0.000 0.000 160.463 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.148 0.000 0.000 121.148 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.463 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.148 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.463000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.148000000 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 = 0.55028E+00 :EFG001: EFG = 0.88981 *10**21 V / m**2 V20 TOT/SRF= 0.77059 -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 -0.44490 0.00000 0.00000 -0.44490 0.00000 0.00000 0.00000 -0.44490 0.00000 0.00000 -0.44490 0.00000 0.00000 0.00000 0.88981 0.00000 0.00000 0.88981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81727 *10**21 V / m**2 V20 TOT/SRF= -1.57380 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90863 0.00000 0.00000 0.90863 0.00000 0.00000 0.00000 0.90863 0.00000 0.00000 0.90863 0.00000 0.00000 0.00000 -1.81727 0.00000 0.00000 -1.81727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09113 *10**21 V / m**2 V20 TOT/SRF= 0.94494 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09113 0.00000 0.00000 1.09113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56727 *10**21 V / m**2 V20 TOT/SRF= 3.08935 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78363 0.00000 0.00000 -1.78363 0.00000 0.00000 0.00000 -1.78363 0.00000 0.00000 -1.78363 0.00000 0.00000 0.00000 3.56727 0.00000 0.00000 3.56727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.356 0.000 0.000 741.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.829 0.000 0.000 882.829 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564604E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654816E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485342 -3.3485342 -3.3444312 -3.3444312 -3.3390674 :EIG00006: -3.3381964 -1.9684773 -1.9682349 -1.9677089 -1.9677089 :EIG00011: -1.9676515 -1.9676515 -1.9674807 -1.9674608 -1.9666886 :EIG00016: -1.9666429 -1.7307418 -1.7140737 -0.7936573 -0.6955378 :EIG00021: -0.5445242 -0.5445242 -0.5181895 -0.5094623 -0.5094623 :EIG00026: -0.4251658 -0.2545983 -0.1729791 0.2470954 0.2821096 :EIG00031: 0.2867876 0.3045484 0.3045484 0.3369898 0.3369898 :EIG00036: 0.3427224 0.3915080 0.4126348 0.4126348 0.4141884 :EIG00041: 0.4141884 0.4888793 0.5266741 0.5283551 0.5549470 :EIG00046: 0.5549470 0.5691565 0.6799470 0.7538539 0.7538539 :EIG00051: 0.7581510 0.7837896 0.8340269 0.8352938 0.8365661 :EIG00056: 0.8487902 0.8487902 0.8577369 0.8577369 0.8596017 :EIG00061: 0.8627379 0.8674843 0.8674843 0.8748449 0.8834276 :EIG00066: 0.8834276 0.9008028 0.9364605 0.9636781 0.9932935 :EIG00071: 1.0113111 1.0593240 1.0802183 1.0869938 1.0869938 :EIG00076: 1.1079794 1.1079794 1.1831807 1.2509460 1.2509460 :EIG00081: 1.2675150 1.3573489 1.4377666 1.4617797 1.4617797 :EIG00086: 1.5262072 1.5315203 1.5702549 1.5760802 1.5760802 :EIG00091: 1.6790526 1.6790526 1.6919391 1.7606929 1.8687178 :EIG00096: 1.9083611 1.9083611 1.9483113 1.9675970 1.9675970 :EIG00101: 1.9688287 1.9910765 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440379 2.00000000 :BAN00041: 41 0.414188 0.457256 2.00000000 :BAN00042: 42 0.439644 0.493247 2.00000000 :BAN00043: 43 0.450659 0.526677 2.00000000 :BAN00044: 44 0.460228 0.546111 1.98173119 :BAN00045: 45 0.493374 0.556530 1.93473052 :BAN00046: 46 0.495496 0.556530 1.90571621 :BAN00047: 47 0.513918 0.657251 0.09527977 :BAN00048: 48 0.516946 0.681771 0.08254230 :BAN00049: 49 0.592404 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835967 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842693 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839477 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819488 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219911 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499408 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551219 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841427393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244681143 Ry :2S 001: 2S -59.168165361 Ry :2PP001: 2P* -50.870451257 Ry :2P 001: 2P -49.953022349 Ry :3S 001: 3S -5.837530978 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.887 0.000 0.000 -580.887 :1S 002: 1S -860.072401203 Ry :2S 002: 2S -108.204803960 Ry :2PP002: 2P* -96.561361524 Ry :2P 002: 2P -93.874076797 Ry :3S 002: 3S -12.961659001 Ry :3PP002: 3P* -9.050617800 Ry :3P 002: 3P -8.681566964 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672380 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.685 0.000 0.000 -761.685 :1S 004: 1S -2844.674977287 Ry :2S 004: 2S -451.659142207 Ry :2PP004: 2P* -425.873451124 Ry :2P 004: 2P -395.508098006 Ry :3S 004: 3S -95.663935632 Ry :3PP004: 3P* -84.797979119 Ry :3P 004: 3P -78.879490348 Ry :3DD004: 3D* -59.857661182 Ry :3D 004: 3D -58.591501405 Ry :4S 004: 4S -18.369799820 Ry :4PP004: 4P* -14.372990438 Ry :4P 004: 4P -13.115227750 Ry :4DD004: 4D* -6.566810082 Ry :4D 004: 4D -6.348695005 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871021 0.000000 14883.124103 14888.995124 :RTO002: 2 39.239777 0.000000 34991.569775 35030.809553 :RTO003: 3 15.200897 0.000000 304.050027 319.250924 :RTO004: 4 321.197552 0.000000 350518.814918 350840.012470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4217004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214653 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270579 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001466 :DIS : CHARGE DISTANCE ( 0.0023078 for atom 1 spin 1) 0.0007072 :BIG check (qbig,qrms,qtot) 0.769D-03 0.824D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003118 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006560 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0002 Expected 0.0017 Next 0.0031 All 1.0035 :INFO : Bounds 0.999D-01 0.200D+00 0.323D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 1.000 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.310D-02 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.421D-03 ANGLE= 90.0 DEGREES :DIRB : |BROYD|= 0.602D-04 |PRATT|= 0.278D-02 ANGLE= 62.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.469 0.000 0.000 160.469 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.144 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.469 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.144000000 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 = 0.55028E+00 :EFG001: EFG = 0.89018 *10**21 V / m**2 V20 TOT/SRF= 0.77092 -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 -0.44509 0.00000 0.00000 -0.44509 0.00000 0.00000 0.00000 -0.44509 0.00000 0.00000 -0.44509 0.00000 0.00000 0.00000 0.89018 0.00000 0.00000 0.89018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81744 *10**21 V / m**2 V20 TOT/SRF= -1.57395 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90872 0.00000 0.00000 0.90872 0.00000 0.00000 0.00000 0.90872 0.00000 0.00000 0.90872 0.00000 0.00000 0.00000 -1.81744 0.00000 0.00000 -1.81744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09112 *10**21 V / m**2 V20 TOT/SRF= 0.94494 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09112 0.00000 0.00000 1.09112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56689 *10**21 V / m**2 V20 TOT/SRF= 3.08902 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78344 0.00000 0.00000 -1.78344 0.00000 0.00000 0.00000 -1.78344 0.00000 0.00000 -1.78344 0.00000 0.00000 0.00000 3.56689 0.00000 0.00000 3.56689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.343 0.000 0.000 741.343 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 882.778 0.000 0.000 882.778 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214404E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214404E-02 :DEN : DENSITY INTEGRALS = -19163.448058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485357 -3.3485357 -3.3444326 -3.3444326 -3.3390695 :EIG00006: -3.3381985 -1.9684788 -1.9682364 -1.9677105 -1.9677105 :EIG00011: -1.9676530 -1.9676530 -1.9674822 -1.9674623 -1.9666902 :EIG00016: -1.9666444 -1.7307409 -1.7140727 -0.7936568 -0.6955374 :EIG00021: -0.5445234 -0.5445234 -0.5181887 -0.5094615 -0.5094615 :EIG00026: -0.4251652 -0.2545989 -0.1729798 0.2470955 0.2821088 :EIG00031: 0.2867881 0.3045488 0.3045488 0.3369888 0.3369888 :EIG00036: 0.3427219 0.3915070 0.4126338 0.4126338 0.4141887 :EIG00041: 0.4141887 0.4888777 0.5266728 0.5283538 0.5549458 :EIG00046: 0.5549458 0.5691553 0.6799467 0.7538530 0.7538530 :EIG00051: 0.7581511 0.7837902 0.8340261 0.8352950 0.8365659 :EIG00056: 0.8487913 0.8487913 0.8577379 0.8577379 0.8596028 :EIG00061: 0.8627387 0.8674854 0.8674854 0.8748460 0.8834287 :EIG00066: 0.8834287 0.9008034 0.9364612 0.9636787 0.9932939 :EIG00071: 1.0113119 1.0593238 1.0802185 1.0869938 1.0869938 :EIG00076: 1.1079798 1.1079798 1.1831809 1.2509460 1.2509460 :EIG00081: 1.2675150 1.3573488 1.4377663 1.4617797 1.4617797 :EIG00086: 1.5262067 1.5315204 1.5702546 1.5760799 1.5760799 :EIG00091: 1.6790527 1.6790527 1.6919384 1.7606929 1.8687176 :EIG00096: 1.9083610 1.9083610 1.9483114 1.9675969 1.9675969 :EIG00101: 1.9688287 1.9910768 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369235 0.421882 2.00000000 :BAN00039: 39 0.378196 0.438641 2.00000000 :BAN00040: 40 0.401853 0.440377 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439643 0.493245 2.00000000 :BAN00043: 43 0.450658 0.526676 2.00000000 :BAN00044: 44 0.460227 0.546109 1.98172926 :BAN00045: 45 0.493373 0.556529 1.93472684 :BAN00046: 46 0.495495 0.556529 1.90570984 :BAN00047: 47 0.513917 0.657250 0.09527588 :BAN00048: 48 0.516945 0.681771 0.08253846 :BAN00049: 49 0.592402 0.753853 0.00000000 :BAN00050: 50 0.592873 0.753853 0.00000000 :BAN00051: 51 0.743412 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837345 0.00000000 :BAN00053: 53 0.822638 0.842695 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03965 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1873 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839220 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819463 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421466 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219920 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499405 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551197 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841486953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244684146 Ry :2S 001: 2S -59.168167875 Ry :2PP001: 2P* -50.870453834 Ry :2P 001: 2P -49.953024920 Ry :3S 001: 3S -5.837532718 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.872 0.000 0.000 -580.872 :1S 002: 1S -860.072403472 Ry :2S 002: 2S -108.204806117 Ry :2PP002: 2P* -96.561363706 Ry :2P 002: 2P -93.874078976 Ry :3S 002: 3S -12.961660603 Ry :3PP002: 3P* -9.050619391 Ry :3P 002: 3P -8.681568542 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672520 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.639 0.000 0.000 -761.639 :1S 004: 1S -2844.674975135 Ry :2S 004: 2S -451.659140165 Ry :2PP004: 2P* -425.873449055 Ry :2P 004: 2P -395.508095946 Ry :3S 004: 3S -95.663933860 Ry :3PP004: 3P* -84.797977334 Ry :3P 004: 3P -78.879488578 Ry :3DD004: 3D* -59.857659372 Ry :3D 004: 3D -58.591499600 Ry :4S 004: 4S -18.369798419 Ry :4PP004: 4P* -14.372989051 Ry :4P 004: 4P -13.115226383 Ry :4DD004: 4D* -6.566808751 Ry :4D 004: 4D -6.348693681 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871022 0.000000 14883.124122 14888.995144 :RTO002: 2 39.239794 0.000000 34991.569794 35030.809588 :RTO003: 3 15.200900 0.000000 304.050027 319.250927 :RTO004: 4 321.197518 0.000000 350518.814863 350840.012381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4216887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001440 :DIS : CHARGE DISTANCE ( 0.0022991 for atom 1 spin 1) 0.0007044 :BIG check (qbig,qrms,qtot) 0.766D-03 0.821D-03 0.704D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003118 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006536 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9982 Expected 0.0031 Next 0.0021 All 0.9965 :INFO : Bounds 0.100D+00 0.200D+00 0.479D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.483 RED 0.998 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.209D-02 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.422D-03 ANGLE= 89.8 DEGREES :DIRB : |BROYD|= 0.536D-04 |PRATT|= 0.278D-02 ANGLE= 113.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213288 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.471 0.000 0.000 160.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.139 0.000 0.000 121.139 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.139 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.139000000 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 = 0.55028E+00 :EFG001: EFG = 0.89006 *10**21 V / m**2 V20 TOT/SRF= 0.77082 -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 -0.44503 0.00000 0.00000 -0.44503 0.00000 0.00000 0.00000 -0.44503 0.00000 0.00000 -0.44503 0.00000 0.00000 0.00000 0.89006 0.00000 0.00000 0.89006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81727 *10**21 V / m**2 V20 TOT/SRF= -1.57380 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90864 0.00000 0.00000 0.90864 0.00000 0.00000 0.00000 0.90864 0.00000 0.00000 0.90864 0.00000 0.00000 0.00000 -1.81727 0.00000 0.00000 -1.81727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09112 *10**21 V / m**2 V20 TOT/SRF= 0.94494 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 -0.54556 0.00000 0.00000 -0.54556 0.00000 0.00000 0.00000 1.09112 0.00000 0.00000 1.09112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90526E-01 :EFG004: EFG = 3.56720 *10**21 V / m**2 V20 TOT/SRF= 3.08929 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78360 0.00000 0.00000 -1.78360 0.00000 0.00000 0.00000 -1.78360 0.00000 0.00000 -1.78360 0.00000 0.00000 0.00000 3.56720 0.00000 0.00000 3.56720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 882.834 0.000 0.000 882.834 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485339 -3.3485339 -3.3444309 -3.3444309 -3.3390680 :EIG00006: -3.3381970 -1.9684766 -1.9682342 -1.9677083 -1.9677083 :EIG00011: -1.9676508 -1.9676508 -1.9674800 -1.9674601 -1.9666880 :EIG00016: -1.9666422 -1.7307421 -1.7140740 -0.7936574 -0.6955379 :EIG00021: -0.5445245 -0.5445245 -0.5181898 -0.5094626 -0.5094626 :EIG00026: -0.4251660 -0.2545979 -0.1729787 0.2470954 0.2821097 :EIG00031: 0.2867875 0.3045483 0.3045483 0.3369898 0.3369898 :EIG00036: 0.3427226 0.3915084 0.4126349 0.4126349 0.4141883 :EIG00041: 0.4141883 0.4888789 0.5266745 0.5283549 0.5549470 :EIG00046: 0.5549470 0.5691569 0.6799470 0.7538540 0.7538540 :EIG00051: 0.7581508 0.7837894 0.8340272 0.8352934 0.8365661 :EIG00056: 0.8487898 0.8487898 0.8577366 0.8577366 0.8596014 :EIG00061: 0.8627377 0.8674840 0.8674840 0.8748446 0.8834272 :EIG00066: 0.8834272 0.9008025 0.9364602 0.9636779 0.9932933 :EIG00071: 1.0113108 1.0593239 1.0802183 1.0869938 1.0869938 :EIG00076: 1.1079793 1.1079793 1.1831807 1.2509460 1.2509460 :EIG00081: 1.2675148 1.3573490 1.4377667 1.4617797 1.4617797 :EIG00086: 1.5262075 1.5315201 1.5702552 1.5760802 1.5760802 :EIG00091: 1.6790525 1.6790525 1.6919393 1.7606928 1.8687177 :EIG00096: 1.9083612 1.9083612 1.9483111 1.9675970 1.9675970 :EIG00101: 1.9688286 1.9910764 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440379 2.00000000 :BAN00041: 41 0.414188 0.457256 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450659 0.526677 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173155 :BAN00045: 45 0.493375 0.556530 1.93473057 :BAN00046: 46 0.495496 0.556530 1.90571714 :BAN00047: 47 0.513918 0.657251 0.09527928 :BAN00048: 48 0.516946 0.681771 0.08254146 :BAN00049: 49 0.592404 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835967 0.00000000 :BAN00052: 52 0.783789 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842693 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839193 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819489 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219911 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499408 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551211 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841416663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244679615 Ry :2S 001: 2S -59.168164772 Ry :2PP001: 2P* -50.870450553 Ry :2P 001: 2P -49.953021656 Ry :3S 001: 3S -5.837531005 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.874 0.000 0.000 -580.874 :1S 002: 1S -860.072400511 Ry :2S 002: 2S -108.204803312 Ry :2PP002: 2P* -96.561360872 Ry :2P 002: 2P -93.874076145 Ry :3S 002: 3S -12.961658330 Ry :3PP002: 3P* -9.050617130 Ry :3P 002: 3P -8.681566295 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672130 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.689 0.000 0.000 -761.689 :1S 004: 1S -2844.674977705 Ry :2S 004: 2S -451.659142625 Ry :2PP004: 2P* -425.873451542 Ry :2P 004: 2P -395.508098423 Ry :3S 004: 3S -95.663936051 Ry :3PP004: 3P* -84.797979538 Ry :3P 004: 3P -78.879490767 Ry :3DD004: 3D* -59.857661601 Ry :3D 004: 3D -58.591501824 Ry :4S 004: 4S -18.369800206 Ry :4PP004: 4P* -14.372990823 Ry :4P 004: 4P -13.115228131 Ry :4DD004: 4D* -6.566810456 Ry :4D 004: 4D -6.348695379 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871021 0.000000 14883.124091 14888.995112 :RTO002: 2 39.239766 0.000000 34991.569775 35030.809541 :RTO003: 3 15.200896 0.000000 304.050026 319.250923 :RTO004: 4 321.197560 0.000000 350518.814925 350840.012484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4217006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214648 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213288 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001073 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001470 :DIS : CHARGE DISTANCE ( 0.0023055 for atom 1 spin 1) 0.0007061 :BIG check (qbig,qrms,qtot) 0.769D-03 0.823D-03 0.706D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003119 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006556 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0017 Expected 0.0021 Next 0.0034 All 1.0030 :INFO : Bounds 0.999D-01 0.200D+00 0.296D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 1.002 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.338D-02 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.424D-03 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.263D-04 |PRATT|= 0.278D-02 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270579 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.462 0.000 0.000 160.462 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.145 0.000 0.000 121.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.462 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.462000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.145000000 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 = 0.55028E+00 :EFG001: EFG = 0.88991 *10**21 V / m**2 V20 TOT/SRF= 0.77069 -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 -0.44496 0.00000 0.00000 -0.44496 0.00000 0.00000 0.00000 -0.44496 0.00000 0.00000 -0.44496 0.00000 0.00000 0.00000 0.88991 0.00000 0.00000 0.88991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81731 *10**21 V / m**2 V20 TOT/SRF= -1.57384 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90866 0.00000 0.00000 0.90866 0.00000 0.00000 0.00000 0.90866 0.00000 0.00000 0.90866 0.00000 0.00000 0.00000 -1.81731 0.00000 0.00000 -1.81731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09113 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 1.09113 0.00000 0.00000 1.09113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56708 *10**21 V / m**2 V20 TOT/SRF= 3.08918 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78354 0.00000 0.00000 -1.78354 0.00000 0.00000 0.00000 -1.78354 0.00000 0.00000 -1.78354 0.00000 0.00000 0.00000 3.56708 0.00000 0.00000 3.56708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.344 0.000 0.000 741.344 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 882.805 0.000 0.000 882.805 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654810E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485341 -3.3485341 -3.3444310 -3.3444310 -3.3390673 :EIG00006: -3.3381963 -1.9684779 -1.9682354 -1.9677096 -1.9677096 :EIG00011: -1.9676521 -1.9676521 -1.9674813 -1.9674614 -1.9666893 :EIG00016: -1.9666435 -1.7307415 -1.7140733 -0.7936572 -0.6955378 :EIG00021: -0.5445239 -0.5445239 -0.5181892 -0.5094620 -0.5094620 :EIG00026: -0.4251656 -0.2545985 -0.1729793 0.2470954 0.2821094 :EIG00031: 0.2867877 0.3045485 0.3045485 0.3369897 0.3369897 :EIG00036: 0.3427223 0.3915080 0.4126346 0.4126346 0.4141885 :EIG00041: 0.4141885 0.4888792 0.5266741 0.5283551 0.5549470 :EIG00046: 0.5549470 0.5691566 0.6799468 0.7538539 0.7538539 :EIG00051: 0.7581512 0.7837899 0.8340268 0.8352942 0.8365660 :EIG00056: 0.8487906 0.8487906 0.8577373 0.8577373 0.8596021 :EIG00061: 0.8627382 0.8674847 0.8674847 0.8748453 0.8834280 :EIG00066: 0.8834280 0.9008030 0.9364608 0.9636783 0.9932937 :EIG00071: 1.0113114 1.0593240 1.0802184 1.0869938 1.0869938 :EIG00076: 1.1079795 1.1079795 1.1831808 1.2509460 1.2509460 :EIG00081: 1.2675150 1.3573489 1.4377665 1.4617796 1.4617796 :EIG00086: 1.5262072 1.5315203 1.5702549 1.5760801 1.5760801 :EIG00091: 1.6790526 1.6790526 1.6919389 1.7606929 1.8687177 :EIG00096: 1.9083611 1.9083611 1.9483114 1.9675970 1.9675970 :EIG00101: 1.9688286 1.9910766 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440379 2.00000000 :BAN00041: 41 0.414188 0.457256 2.00000000 :BAN00042: 42 0.439644 0.493247 2.00000000 :BAN00043: 43 0.450659 0.526677 2.00000000 :BAN00044: 44 0.460228 0.546111 1.98173125 :BAN00045: 45 0.493374 0.556530 1.93473047 :BAN00046: 46 0.495496 0.556530 1.90571644 :BAN00047: 47 0.513918 0.657251 0.09527960 :BAN00048: 48 0.516946 0.681771 0.08254223 :BAN00049: 49 0.592404 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839438 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819506 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421466 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219913 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499407 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551203 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841435678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244679093 Ry :2S 001: 2S -59.168164046 Ry :2PP001: 2P* -50.870449836 Ry :2P 001: 2P -49.953020938 Ry :3S 001: 3S -5.837530839 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.876 0.000 0.000 -580.876 :1S 002: 1S -860.072402128 Ry :2S 002: 2S -108.204804858 Ry :2PP002: 2P* -96.561362430 Ry :2P 002: 2P -93.874077702 Ry :3S 002: 3S -12.961659648 Ry :3PP002: 3P* -9.050618442 Ry :3P 002: 3P -8.681567599 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672695 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.662 0.000 0.000 -761.662 :1S 004: 1S -2844.674976390 Ry :2S 004: 2S -451.659141360 Ry :2PP004: 2P* -425.873450264 Ry :2P 004: 2P -395.508097150 Ry :3S 004: 3S -95.663934920 Ry :3PP004: 3P* -84.797978401 Ry :3P 004: 3P -78.879489637 Ry :3DD004: 3D* -59.857660451 Ry :3D 004: 3D -58.591500677 Ry :4S 004: 4S -18.369799280 Ry :4PP004: 4P* -14.372989905 Ry :4P 004: 4P -13.115227225 Ry :4DD004: 4D* -6.566809571 Ry :4D 004: 4D -6.348694498 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871022 0.000000 14883.124077 14888.995099 :RTO002: 2 39.239784 0.000000 34991.569786 35030.809569 :RTO003: 3 15.200899 0.000000 304.050027 319.250926 :RTO004: 4 321.197540 0.000000 350518.814894 350840.012434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4217006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214660 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270579 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001457 :DIS : CHARGE DISTANCE ( 0.0023089 for atom 1 spin 1) 0.0007076 :BIG check (qbig,qrms,qtot) 0.770D-03 0.824D-03 0.708D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003118 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006562 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.0003 Expected 0.0034 Next 0.0007 All 1.0008 :INFO : Bounds 0.998D-01 0.200D+00 0.100D+03 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.548 RED 1.000 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.723D-03 :DIRP : |BROYD|= 0.996D-05 |PRATT|= 0.428D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.278D-02 ANGLE= 102.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270586 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.468 0.000 0.000 160.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.143 0.000 0.000 121.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.143000000 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 = 0.55028E+00 :EFG001: EFG = 0.88982 *10**21 V / m**2 V20 TOT/SRF= 0.77061 -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 -0.44491 0.00000 0.00000 -0.44491 0.00000 0.00000 0.00000 -0.44491 0.00000 0.00000 -0.44491 0.00000 0.00000 0.00000 0.88982 0.00000 0.00000 0.88982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81724 *10**21 V / m**2 V20 TOT/SRF= -1.57378 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90862 0.00000 0.00000 0.90862 0.00000 0.00000 0.00000 0.90862 0.00000 0.00000 0.90862 0.00000 0.00000 0.00000 -1.81724 0.00000 0.00000 -1.81724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09113 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 1.09113 0.00000 0.00000 1.09113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56722 *10**21 V / m**2 V20 TOT/SRF= 3.08930 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78361 0.00000 0.00000 -1.78361 0.00000 0.00000 0.00000 -1.78361 0.00000 0.00000 -1.78361 0.00000 0.00000 0.00000 3.56722 0.00000 0.00000 3.56722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.353 0.000 0.000 741.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.827 0.000 0.000 882.827 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485349 -3.3485349 -3.3444318 -3.3444318 -3.3390680 :EIG00006: -3.3381970 -1.9684770 -1.9682346 -1.9677087 -1.9677087 :EIG00011: -1.9676513 -1.9676513 -1.9674804 -1.9674605 -1.9666884 :EIG00016: -1.9666427 -1.7307416 -1.7140735 -0.7936571 -0.6955376 :EIG00021: -0.5445240 -0.5445240 -0.5181893 -0.5094621 -0.5094621 :EIG00026: -0.4251657 -0.2545984 -0.1729791 0.2470954 0.2821094 :EIG00031: 0.2867878 0.3045486 0.3045486 0.3369895 0.3369895 :EIG00036: 0.3427221 0.3915073 0.4126345 0.4126345 0.4141885 :EIG00041: 0.4141885 0.4888788 0.5266734 0.5283548 0.5549466 :EIG00046: 0.5549466 0.5691558 0.6799469 0.7538538 0.7538538 :EIG00051: 0.7581511 0.7837898 0.8340266 0.8352940 0.8365661 :EIG00056: 0.8487904 0.8487904 0.8577371 0.8577371 0.8596020 :EIG00061: 0.8627381 0.8674845 0.8674845 0.8748451 0.8834278 :EIG00066: 0.8834278 0.9008030 0.9364606 0.9636783 0.9932936 :EIG00071: 1.0113113 1.0593239 1.0802184 1.0869938 1.0869938 :EIG00076: 1.1079795 1.1079795 1.1831808 1.2509461 1.2509461 :EIG00081: 1.2675150 1.3573488 1.4377666 1.4617797 1.4617797 :EIG00086: 1.5262070 1.5315203 1.5702549 1.5760800 1.5760800 :EIG00091: 1.6790526 1.6790526 1.6919389 1.7606929 1.8687177 :EIG00096: 1.9083611 1.9083611 1.9483114 1.9675970 1.9675970 :EIG00101: 1.9688287 1.9910765 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457255 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450658 0.526676 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173118 :BAN00045: 45 0.493374 0.556530 1.93473101 :BAN00046: 46 0.495496 0.556530 1.90571609 :BAN00047: 47 0.513917 0.657251 0.09527967 :BAN00048: 48 0.516946 0.681771 0.08254204 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839482 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819476 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219911 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499407 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551224 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841434452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244680788 Ry :2S 001: 2S -59.168165400 Ry :2PP001: 2P* -50.870451238 Ry :2P 001: 2P -49.953022336 Ry :3S 001: 3S -5.837531630 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.884 0.000 0.000 -580.884 :1S 002: 1S -860.072400930 Ry :2S 002: 2S -108.204803734 Ry :2PP002: 2P* -96.561361293 Ry :2P 002: 2P -93.874076567 Ry :3S 002: 3S -12.961658758 Ry :3PP002: 3P* -9.050617557 Ry :3P 002: 3P -8.681566721 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672172 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.682 0.000 0.000 -761.682 :1S 004: 1S -2844.674977045 Ry :2S 004: 2S -451.659141971 Ry :2PP004: 2P* -425.873450885 Ry :2P 004: 2P -395.508097767 Ry :3S 004: 3S -95.663935421 Ry :3PP004: 3P* -84.797978907 Ry :3P 004: 3P -78.879490137 Ry :3DD004: 3D* -59.857660968 Ry :3D 004: 3D -58.591501191 Ry :4S 004: 4S -18.369799616 Ry :4PP004: 4P* -14.372990234 Ry :4P 004: 4P -13.115227545 Ry :4DD004: 4D* -6.566809874 Ry :4D 004: 4D -6.348694797 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871025 0.000000 14883.124096 14888.995121 :RTO002: 2 39.239773 0.000000 34991.569774 35030.809547 :RTO003: 3 15.200897 0.000000 304.050027 319.250924 :RTO004: 4 321.197548 0.000000 350518.814914 350840.012462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4216955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214651 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270586 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002643 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001460 :DIS : CHARGE DISTANCE ( 0.0023039 for atom 1 spin 1) 0.0007055 :BIG check (qbig,qrms,qtot) 0.768D-03 0.822D-03 0.705D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003117 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006552 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.9991 Expected 0.0007 Next 0.0009 All 0.9985 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.655 RED 0.999 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.948D-03 :DIRP : |BROYD|= 0.742D-05 |PRATT|= 0.441D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.249D-04 |PRATT|= 0.278D-02 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270586 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.469 0.000 0.000 160.469 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.145 0.000 0.000 121.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.469 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.145000000 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 = 0.55028E+00 :EFG001: EFG = 0.88995 *10**21 V / m**2 V20 TOT/SRF= 0.77072 -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 -0.44497 0.00000 0.00000 -0.44497 0.00000 0.00000 0.00000 -0.44497 0.00000 0.00000 -0.44497 0.00000 0.00000 0.00000 0.88995 0.00000 0.00000 0.88995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81719 *10**21 V / m**2 V20 TOT/SRF= -1.57373 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90859 0.00000 0.00000 0.90859 0.00000 0.00000 0.00000 0.90859 0.00000 0.00000 0.90859 0.00000 0.00000 0.00000 -1.81719 0.00000 0.00000 -1.81719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09114 *10**21 V / m**2 V20 TOT/SRF= 0.94495 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 -0.54557 0.00000 0.00000 -0.54557 0.00000 0.00000 0.00000 1.09114 0.00000 0.00000 1.09114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56721 *10**21 V / m**2 V20 TOT/SRF= 3.08929 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78360 0.00000 0.00000 -1.78360 0.00000 0.00000 0.00000 -1.78360 0.00000 0.00000 -1.78360 0.00000 0.00000 0.00000 3.56721 0.00000 0.00000 3.56721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.342 0.000 0.000 741.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.803 0.000 0.000 882.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654812E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654812E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.448159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05220 -0.29197 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485342 -3.3485342 -3.3444312 -3.3444312 -3.3390677 :EIG00006: -3.3381967 -1.9684773 -1.9682349 -1.9677090 -1.9677090 :EIG00011: -1.9676516 -1.9676516 -1.9674807 -1.9674608 -1.9666888 :EIG00016: -1.9666430 -1.7307414 -1.7140733 -0.7936569 -0.6955374 :EIG00021: -0.5445238 -0.5445238 -0.5181892 -0.5094619 -0.5094619 :EIG00026: -0.4251655 -0.2545984 -0.1729791 0.2470956 0.2821094 :EIG00031: 0.2867880 0.3045488 0.3045488 0.3369896 0.3369896 :EIG00036: 0.3427224 0.3915078 0.4126346 0.4126346 0.4141888 :EIG00041: 0.4141888 0.4888790 0.5266740 0.5283549 0.5549468 :EIG00046: 0.5549468 0.5691564 0.6799470 0.7538539 0.7538539 :EIG00051: 0.7581512 0.7837899 0.8340268 0.8352942 0.8365661 :EIG00056: 0.8487906 0.8487906 0.8577373 0.8577373 0.8596021 :EIG00061: 0.8627382 0.8674847 0.8674847 0.8748453 0.8834281 :EIG00066: 0.8834281 0.9008031 0.9364608 0.9636784 0.9932937 :EIG00071: 1.0113115 1.0593240 1.0802185 1.0869938 1.0869938 :EIG00076: 1.1079796 1.1079796 1.1831809 1.2509461 1.2509461 :EIG00081: 1.2675151 1.3573489 1.4377665 1.4617797 1.4617797 :EIG00086: 1.5262071 1.5315204 1.5702548 1.5760801 1.5760801 :EIG00091: 1.6790527 1.6790527 1.6919389 1.7606929 1.8687177 :EIG00096: 1.9083611 1.9083611 1.9483114 1.9675970 1.9675970 :EIG00101: 1.9688287 1.9910767 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369236 0.421883 2.00000000 :BAN00039: 39 0.378196 0.438642 2.00000000 :BAN00040: 40 0.401853 0.440378 2.00000000 :BAN00041: 41 0.414189 0.457256 2.00000000 :BAN00042: 42 0.439644 0.493246 2.00000000 :BAN00043: 43 0.450659 0.526677 2.00000000 :BAN00044: 44 0.460228 0.546110 1.98173134 :BAN00045: 45 0.493374 0.556530 1.93473080 :BAN00046: 46 0.495496 0.556530 1.90571662 :BAN00047: 47 0.513918 0.657251 0.09527940 :BAN00048: 48 0.516946 0.681771 0.08254184 :BAN00049: 49 0.592403 0.753854 0.00000000 :BAN00050: 50 0.592874 0.753854 0.00000000 :BAN00051: 51 0.743413 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837344 0.00000000 :BAN00053: 53 0.822637 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1872 0.0261 2.1191 4.3058 0.0000 1.2903 1.2639 1.1741 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1147 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.839361 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0175 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819504 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219913 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499407 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3259 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551208 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841423412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244680370 Ry :2S 001: 2S -59.168164619 Ry :2PP001: 2P* -50.870450491 Ry :2P 001: 2P -49.953021586 Ry :3S 001: 3S -5.837531055 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.877 0.000 0.000 -580.877 :1S 002: 1S -860.072401478 Ry :2S 002: 2S -108.204804238 Ry :2PP002: 2P* -96.561361805 Ry :2P 002: 2P -93.874077078 Ry :3S 002: 3S -12.961659100 Ry :3PP002: 3P* -9.050617896 Ry :3P 002: 3P -8.681567056 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544671802 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.661 0.000 0.000 -761.661 :1S 004: 1S -2844.674976499 Ry :2S 004: 2S -451.659141473 Ry :2PP004: 2P* -425.873450377 Ry :2P 004: 2P -395.508097263 Ry :3S 004: 3S -95.663935024 Ry :3PP004: 3P* -84.797978505 Ry :3P 004: 3P -78.879489740 Ry :3DD004: 3D* -59.857660556 Ry :3D 004: 3D -58.591500782 Ry :4S 004: 4S -18.369799342 Ry :4PP004: 4P* -14.372989964 Ry :4P 004: 4P -13.115227281 Ry :4DD004: 4D* -6.566809621 Ry :4D 004: 4D -6.348694546 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871024 0.000000 14883.124088 14888.995113 :RTO002: 2 39.239776 0.000000 34991.569782 35030.809558 :RTO003: 3 15.200897 0.000000 304.050027 319.250923 :RTO004: 4 321.197547 0.000000 350518.814900 350840.012447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4217002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214648 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270586 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001461 :DIS : CHARGE DISTANCE ( 0.0023080 for atom 1 spin 1) 0.0007067 :BIG check (qbig,qrms,qtot) 0.769D-03 0.824D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003122 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006564 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0017 Expected 0.0009 Next 0.0027 All 1.0018 :INFO : Bounds 0.998D-01 0.200D+00 0.376D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 4.084 RED 1.002 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.998D-01 0.266D-02 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.493D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.279D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.465 0.000 0.000 160.465 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.142 0.000 0.000 121.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.465 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.142 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.465000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.142000000 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 = 0.55028E+00 :EFG001: EFG = 0.88904 *10**21 V / m**2 V20 TOT/SRF= 0.76993 -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 -0.44452 0.00000 0.00000 -0.44452 0.00000 0.00000 0.00000 -0.44452 0.00000 0.00000 -0.44452 0.00000 0.00000 0.00000 0.88904 0.00000 0.00000 0.88904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81767 *10**21 V / m**2 V20 TOT/SRF= -1.57415 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90884 0.00000 0.00000 0.90884 0.00000 0.00000 0.00000 0.90884 0.00000 0.00000 0.90884 0.00000 0.00000 0.00000 -1.81767 0.00000 0.00000 -1.81767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.09109 *10**21 V / m**2 V20 TOT/SRF= 0.94491 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54555 0.00000 0.00000 -0.54555 0.00000 0.00000 0.00000 -0.54555 0.00000 0.00000 -0.54555 0.00000 0.00000 0.00000 1.09109 0.00000 0.00000 1.09109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90527E-01 :EFG004: EFG = 3.56702 *10**21 V / m**2 V20 TOT/SRF= 3.08913 0.01242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78351 0.00000 0.00000 -1.78351 0.00000 0.00000 0.00000 -1.78351 0.00000 0.00000 -1.78351 0.00000 0.00000 0.00000 3.56702 0.00000 0.00000 3.56702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.430 0.000 0.000 741.430 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.882 0.000 0.000 882.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214405E-02 :DEN : DENSITY INTEGRALS = -19163.447851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63548 0.19881 -0.83429 v5,v5c,v5x -1.05221 -0.29198 -0.76023 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485411 -3.3485411 -3.3444381 -3.3444381 -3.3390711 :EIG00006: -3.3382001 -1.9684779 -1.9682355 -1.9677094 -1.9677094 :EIG00011: -1.9676520 -1.9676520 -1.9674813 -1.9674614 -1.9666891 :EIG00016: -1.9666433 -1.7307409 -1.7140728 -0.7936566 -0.6955373 :EIG00021: -0.5445233 -0.5445233 -0.5181887 -0.5094614 -0.5094614 :EIG00026: -0.4251653 -0.2545997 -0.1729801 0.2470950 0.2821081 :EIG00031: 0.2867883 0.3045489 0.3045489 0.3369873 0.3369873 :EIG00036: 0.3427197 0.3915022 0.4126324 0.4126324 0.4141885 :EIG00041: 0.4141885 0.4888762 0.5266673 0.5283528 0.5549436 :EIG00046: 0.5549436 0.5691498 0.6799465 0.7538520 0.7538520 :EIG00051: 0.7581511 0.7837903 0.8340235 0.8352946 0.8365657 :EIG00056: 0.8487910 0.8487910 0.8577377 0.8577377 0.8596026 :EIG00061: 0.8627385 0.8674851 0.8674851 0.8748457 0.8834284 :EIG00066: 0.8834284 0.9008037 0.9364607 0.9636787 0.9932939 :EIG00071: 1.0113120 1.0593231 1.0802187 1.0869933 1.0869933 :EIG00076: 1.1079795 1.1079795 1.1831808 1.2509458 1.2509458 :EIG00081: 1.2675150 1.3573482 1.4377662 1.4617793 1.4617793 :EIG00086: 1.5262054 1.5315206 1.5702544 1.5760792 1.5760792 :EIG00091: 1.6790526 1.6790526 1.6919374 1.7606926 1.8687174 :EIG00096: 1.9083608 1.9083608 1.9483116 1.9675967 1.9675967 :EIG00101: 1.9688287 1.9910759 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369234 0.421881 2.00000000 :BAN00039: 39 0.378195 0.438638 2.00000000 :BAN00040: 40 0.401853 0.440375 2.00000000 :BAN00041: 41 0.414188 0.457251 2.00000000 :BAN00042: 42 0.439640 0.493243 2.00000000 :BAN00043: 43 0.450656 0.526670 2.00000000 :BAN00044: 44 0.460226 0.546109 1.98172787 :BAN00045: 45 0.493369 0.556527 1.93472919 :BAN00046: 46 0.495492 0.556527 1.90570566 :BAN00047: 47 0.513913 0.657249 0.09527833 :BAN00048: 48 0.516942 0.681770 0.08254064 :BAN00049: 49 0.592399 0.753852 0.00000000 :BAN00050: 50 0.592869 0.753852 0.00000000 :BAN00051: 51 0.743411 0.835968 0.00000000 :BAN00052: 52 0.783790 0.837345 0.00000000 :BAN00053: 53 0.822637 0.842694 0.00000000 Energy to separate low and high energystates: 0.16749 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03965 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1873 0.0261 2.1191 4.3058 0.0000 1.2903 1.2640 1.1742 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3808 0.3626 0.3958 6.1148 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.840339 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.604610.0174 0.0102 0.5404 1.0642 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1959 0.0129 -0.3707 9.9608 -1.9675 0.0003 -1.6803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3918 1.5917 0.3956 0.0566 0.4678 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.819280 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421465 :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 3.0151 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3744 4.3258 0.3054 0.0153 0.3525 0.0039 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.219919 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499403 :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 0.1631 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3279 0.3643 0.3258 0.1570 0.3542 :VZZ004: EFG INSIDE SPHERE 4 = 3.551297 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841571288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244684921 Ry :2S 001: 2S -59.168171682 Ry :2PP001: 2P* -50.870457302 Ry :2P 001: 2P -49.953028418 Ry :3S 001: 3S -5.837537013 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.927 0.000 0.000 -580.927 :1S 002: 1S -860.072401070 Ry :2S 002: 2S -108.204803985 Ry :2PP002: 2P* -96.561361520 Ry :2P 002: 2P -93.874076797 Ry :3S 002: 3S -12.961659476 Ry :3PP002: 3P* -9.050618283 Ry :3P 002: 3P -8.681567457 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672576 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.734 0.000 0.000 -761.734 :1S 004: 1S -2844.674977281 Ry :2S 004: 2S -451.659142059 Ry :2PP004: 2P* -425.873451007 Ry :2P 004: 2P -395.508097877 Ry :3S 004: 3S -95.663935217 Ry :3PP004: 3P* -84.797978718 Ry :3P 004: 3P -78.879489933 Ry :3DD004: 3D* -59.857660804 Ry :3D 004: 3D -58.591501022 Ry :4S 004: 4S -18.369799120 Ry :4PP004: 4P* -14.372989731 Ry :4P 004: 4P -13.115227029 Ry :4DD004: 4D* -6.566809341 Ry :4D 004: 4D -6.348694261 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871033 0.000000 14883.124121 14888.995154 :RTO002: 2 39.239791 0.000000 34991.569751 35030.809542 :RTO003: 3 15.200900 0.000000 304.050027 319.250927 :RTO004: 4 321.197522 0.000000 350518.814944 350840.012466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4216565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0393165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001083 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001430 :DIS : CHARGE DISTANCE ( 0.0022721 for atom 1 spin 1) 0.0006958 :BIG check (qbig,qrms,qtot) 0.757D-03 0.811D-03 0.696D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10558 DISTAN 0.0003085 :CHARG: CLM CHARGE TOTAL 7.36647 DISTAN 0.0006462 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9863 Expected 0.0027 Next 0.1413 All 0.9847 :INFO : Bounds 0.101D+00 0.200D+00 0.708D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.766 RED 0.986 PRED 0.003 NEXT 0.141 :INFO : DMIXM and Projections 0.101D+00 0.141D+00 :DIRP : |BROYD|= 0.397D-02 |PRATT|= 0.577D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.281D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4269294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269397 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213048 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484461 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.503 0.000 0.000 160.503 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.148 0.000 0.000 121.148 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.503 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.148 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.148000000 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 = 0.55022E+00 :EFG001: EFG = 0.83438 *10**21 V / m**2 V20 TOT/SRF= 0.72259 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41719 0.00000 0.00000 -0.41719 0.00000 0.00000 0.00000 -0.41719 0.00000 0.00000 -0.41719 0.00000 0.00000 0.00000 0.83438 0.00000 0.00000 0.83438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84598 *10**21 V / m**2 V20 TOT/SRF= -1.59866 -0.02146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92299 0.00000 0.00000 0.92299 0.00000 0.00000 0.00000 0.92299 0.00000 0.00000 0.92299 0.00000 0.00000 0.00000 -1.84598 0.00000 0.00000 -1.84598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.08890 *10**21 V / m**2 V20 TOT/SRF= 0.94302 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54445 0.00000 0.00000 -0.54445 0.00000 0.00000 0.00000 -0.54445 0.00000 0.00000 -0.54445 0.00000 0.00000 0.00000 1.08890 0.00000 0.00000 1.08890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90576E-01 :EFG004: EFG = 3.55639 *10**21 V / m**2 V20 TOT/SRF= 3.07993 0.01243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77820 0.00000 0.00000 -1.77820 0.00000 0.00000 0.00000 -1.77820 0.00000 0.00000 -1.77820 0.00000 0.00000 0.00000 3.55639 0.00000 0.00000 3.55639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 746.337 0.000 0.000 746.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.942 0.000 0.000 885.942 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552712E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654822E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214450E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214450E-02 :DEN : DENSITY INTEGRALS = -19163.429938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29222 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05248 -0.29222 -0.76026 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489717 -3.3489717 -3.3448697 -3.3448697 -3.3392828 :EIG00006: -3.3384119 -1.9685610 -1.9683186 -1.9677827 -1.9677827 :EIG00011: -1.9677252 -1.9677252 -1.9675643 -1.9675444 -1.9667577 :EIG00016: -1.9667119 -1.7306922 -1.7140239 -0.7936148 -0.6955009 :EIG00021: -0.5444742 -0.5444742 -0.5181442 -0.5094121 -0.5094121 :EIG00026: -0.4251340 -0.2546919 -0.1730586 0.2470692 0.2820168 :EIG00031: 0.2868327 0.3045848 0.3045848 0.3368374 0.3368374 :EIG00036: 0.3425567 0.3911458 0.4124867 0.4124867 0.4141958 :EIG00041: 0.4141958 0.4887007 0.5262412 0.5282190 0.5547370 :EIG00046: 0.5547370 0.5687385 0.6799167 0.7537287 0.7537287 :EIG00051: 0.7581528 0.7838300 0.8338106 0.8353440 0.8365396 :EIG00056: 0.8488373 0.8488373 0.8577836 0.8577836 0.8596514 :EIG00061: 0.8627689 0.8675296 0.8675296 0.8748889 0.8834717 :EIG00066: 0.8834717 0.9008531 0.9364712 0.9637091 0.9933155 :EIG00071: 1.0113620 1.0592713 1.0802368 1.0869629 1.0869629 :EIG00076: 1.1079835 1.1079835 1.1831819 1.2509282 1.2509282 :EIG00081: 1.2675205 1.3573072 1.4377343 1.4617549 1.4617549 :EIG00086: 1.5260895 1.5315410 1.5702149 1.5760244 1.5760244 :EIG00091: 1.6790549 1.6790549 1.6918370 1.7606745 1.8686971 :EIG00096: 1.9083374 1.9083374 1.9483325 1.9675772 1.9675772 :EIG00101: 1.9688313 1.9910427 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369094 0.421732 2.00000000 :BAN00039: 39 0.378107 0.438427 2.00000000 :BAN00040: 40 0.401868 0.440164 2.00000000 :BAN00041: 41 0.414196 0.456937 2.00000000 :BAN00042: 42 0.439414 0.493063 2.00000000 :BAN00043: 43 0.450489 0.526244 2.00000000 :BAN00044: 44 0.460093 0.545995 1.98164500 :BAN00045: 45 0.493030 0.556326 1.93490631 :BAN00046: 46 0.495226 0.556326 1.90542867 :BAN00047: 47 0.513638 0.657110 0.09540194 :BAN00048: 48 0.516676 0.681712 0.08261808 :BAN00049: 49 0.592088 0.753729 0.00000000 :BAN00050: 50 0.592560 0.753729 0.00000000 :BAN00051: 51 0.743298 0.836005 0.00000000 :BAN00052: 52 0.783830 0.837393 0.00000000 :BAN00053: 53 0.822668 0.842739 0.00000000 Energy to separate low and high energystates: 0.16739 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63359 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4249 6.1894 0.0261 2.1190 4.3058 0.0000 1.2901 1.2651 1.1748 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3077 0.3807 0.3626 0.3957 6.1168 0.4806 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.900570 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604210.0174 0.0102 0.5402 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6802 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3917 1.5913 0.3955 0.0566 0.4675 0.0098 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.806371 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 1.4812 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 -0.6974 0.1706 -0.5858 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.220434 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499142 :PCS004: PARTIAL 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 0.1630 1.6796 3.3658 0.0000 0.0458 0.0506 0.0955 0.1922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3258 0.1569 0.3541 :VZZ004: EFG INSIDE SPHERE 4 = 3.556034 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.851315028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1822699113 = 26.1804220305 sum_i Sigma_oo(i)*n(i)/2= 81.9606669251 *n/2= 82.0154892357 :EORB -0.710470198682 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244953315 Ry :2S 001: 2S -59.168590215 Ry :2PP001: 2P* -50.870860139 Ry :2P 001: 2P -49.953432580 Ry :3S 001: 3S -5.837908368 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.741 0.000 0.000 -583.741 :1S 002: 1S -860.072452745 Ry :2S 002: 2S -108.204858418 Ry :2PP002: 2P* -96.561415197 Ry :2P 002: 2P -93.874130579 Ry :3S 002: 3S -12.961734554 Ry :3PP002: 3P* -9.050693667 Ry :3P 002: 3P -8.681643293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672876 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.623 0.000 0.000 -764.623 :1S 004: 1S -2844.674973247 Ry :2S 004: 2S -451.659129847 Ry :2PP004: 2P* -425.873440605 Ry :2P 004: 2P -395.508086838 Ry :3S 004: 3S -95.663907294 Ry :3PP004: 3P* -84.797951565 Ry :3P 004: 3P -78.879461997 Ry :3DD004: 3D* -59.857634999 Ry :3D 004: 3D -58.591474939 Ry :4S 004: 4S -18.369756465 Ry :4PP004: 4P* -14.372946782 Ry :4P 004: 4P -13.115183534 Ry :4DD004: 4D* -6.566765117 Ry :4D 004: 4D -6.348649867 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871607 0.000000 14883.125527 14888.997134 :RTO002: 2 39.241327 0.000000 34991.568582 35030.809908 :RTO003: 3 15.200991 0.000000 304.050067 319.251057 :RTO004: 4 321.195724 0.000000 350518.816125 350840.011849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214039 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4269294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269397 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213048 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966965 :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 = 0.0000404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000642 :DIS : CHARGE DISTANCE ( 0.0002283 for atom 1 spin 1) 0.0001111 :BIG check (qbig,qrms,qtot) 0.761D-04 0.937D-04 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10545 DISTAN 0.0001007 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0000685 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.2426 Expected 0.1413 Next 0.9410 All 0.1206 :INFO : Bounds 0.200D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.298 RED 0.243 PRED 0.141 NEXT 0.941 :INFO : DMIXM and Projections 0.106D+00 0.941D+00 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.178D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.353D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4269698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213142 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.596 0.000 0.000 162.596 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 0.000 162.596 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 162.596000000 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 -------- --------- :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 = 0.55023E+00 :EFG001: EFG = 0.83318 *10**21 V / m**2 V20 TOT/SRF= 0.72156 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41659 0.00000 0.00000 -0.41659 0.00000 0.00000 0.00000 -0.41659 0.00000 0.00000 -0.41659 0.00000 0.00000 0.00000 0.83318 0.00000 0.00000 0.83318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84640 *10**21 V / m**2 V20 TOT/SRF= -1.59903 -0.02145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92320 0.00000 0.00000 0.92320 0.00000 0.00000 0.00000 0.92320 0.00000 0.00000 0.92320 0.00000 0.00000 0.00000 -1.84640 0.00000 0.00000 -1.84640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.08900 *10**21 V / m**2 V20 TOT/SRF= 0.94310 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54450 0.00000 0.00000 -0.54450 0.00000 0.00000 0.00000 -0.54450 0.00000 0.00000 -0.54450 0.00000 0.00000 0.00000 1.08900 0.00000 0.00000 1.08900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90571E-01 :EFG004: EFG = 3.55737 *10**21 V / m**2 V20 TOT/SRF= 3.08077 0.01244 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77868 0.00000 0.00000 -1.77868 0.00000 0.00000 0.00000 -1.77868 0.00000 0.00000 -1.77868 0.00000 0.00000 0.00000 3.55737 0.00000 0.00000 3.55737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.958 0.000 0.000 745.958 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 885.760 0.000 0.000 885.760 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214484E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214484E-02 :DEN : DENSITY INTEGRALS = -19163.429069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29222 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05249 -0.29222 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489762 -3.3489762 -3.3448742 -3.3448742 -3.3392814 :EIG00006: -3.3384106 -1.9685647 -1.9683223 -1.9677867 -1.9677867 :EIG00011: -1.9677292 -1.9677292 -1.9675680 -1.9675481 -1.9667617 :EIG00016: -1.9667159 -1.7306982 -1.7140300 -0.7936135 -0.6954962 :EIG00021: -0.5444792 -0.5444792 -0.5181499 -0.5094174 -0.5094174 :EIG00026: -0.4251362 -0.2546889 -0.1730567 0.2470700 0.2820173 :EIG00031: 0.2868351 0.3045867 0.3045867 0.3368400 0.3368400 :EIG00036: 0.3425575 0.3911448 0.4124897 0.4124897 0.4141992 :EIG00041: 0.4141992 0.4887034 0.5262375 0.5282199 0.5547385 :EIG00046: 0.5547385 0.5687357 0.6799163 0.7537288 0.7537288 :EIG00051: 0.7581511 0.7838273 0.8338098 0.8353376 0.8365402 :EIG00056: 0.8488312 0.8488312 0.8577772 0.8577772 0.8596449 :EIG00061: 0.8627632 0.8675228 0.8675228 0.8748823 0.8834654 :EIG00066: 0.8834654 0.9008486 0.9364675 0.9637052 0.9933146 :EIG00071: 1.0113573 1.0592731 1.0802356 1.0869628 1.0869628 :EIG00076: 1.1079827 1.1079827 1.1831804 1.2509281 1.2509281 :EIG00081: 1.2675222 1.3573071 1.4377336 1.4617540 1.4617540 :EIG00086: 1.5260916 1.5315380 1.5702183 1.5760260 1.5760260 :EIG00091: 1.6790541 1.6790541 1.6918406 1.7606751 1.8686986 :EIG00096: 1.9083389 1.9083389 1.9483319 1.9675770 1.9675770 :EIG00101: 1.9688308 1.9910408 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369094 0.421734 2.00000000 :BAN00039: 39 0.378108 0.438428 2.00000000 :BAN00040: 40 0.401872 0.440166 2.00000000 :BAN00041: 41 0.414199 0.456936 2.00000000 :BAN00042: 42 0.439415 0.493065 2.00000000 :BAN00043: 43 0.450489 0.526240 2.00000000 :BAN00044: 44 0.460093 0.545996 1.98164344 :BAN00045: 45 0.493029 0.556328 1.93490442 :BAN00046: 46 0.495226 0.556328 1.90542343 :BAN00047: 47 0.513637 0.657109 0.09540586 :BAN00048: 48 0.516676 0.681711 0.08262286 :BAN00049: 49 0.592087 0.753729 0.00000000 :BAN00050: 50 0.592560 0.753729 0.00000000 :BAN00051: 51 0.743298 0.835999 0.00000000 :BAN00052: 52 0.783827 0.837387 0.00000000 :BAN00053: 53 0.822663 0.842733 0.00000000 Energy to separate low and high energystates: 0.16739 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1928 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1202 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.022287 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6802 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.778963 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421191 :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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217668 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498769 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.529256 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855199267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244955846 Ry :2S 001: 2S -59.168593168 Ry :2PP001: 2P* -50.870862957 Ry :2P 001: 2P -49.953435411 Ry :3S 001: 3S -5.837911400 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.542 0.000 0.000 -583.542 :1S 002: 1S -860.072463642 Ry :2S 002: 2S -108.204867327 Ry :2PP002: 2P* -96.561424472 Ry :2P 002: 2P -93.874139805 Ry :3S 002: 3S -12.961738801 Ry :3PP002: 3P* -9.050697870 Ry :3P 002: 3P -8.681647406 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544654524 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.445 0.000 0.000 -764.445 :1S 004: 1S -2844.674976283 Ry :2S 004: 2S -451.659133718 Ry :2PP004: 2P* -425.873444293 Ry :2P 004: 2P -395.508090590 Ry :3S 004: 3S -95.663912724 Ry :3PP004: 3P* -84.797956919 Ry :3P 004: 3P -78.879467426 Ry :3DD004: 3D* -59.857640221 Ry :3D 004: 3D -58.591480189 Ry :4S 004: 4S -18.369763205 Ry :4PP004: 4P* -14.372953541 Ry :4P 004: 4P -13.115190334 Ry :4DD004: 4D* -6.566771947 Ry :4D 004: 4D -6.348656706 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871763 0.000000 14883.125504 14888.997267 :RTO002: 2 39.239862 0.000000 34991.568768 35030.808630 :RTO003: 3 15.200885 0.000000 304.050052 319.250937 :RTO004: 4 321.193992 0.000000 350518.815985 350840.009977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211912 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4269698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213142 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003174 :DIS : CHARGE DISTANCE ( 0.0020574 for atom 1 spin 1) 0.0008338 :BIG check (qbig,qrms,qtot) 0.686D-03 0.798D-03 0.834D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10537 DISTAN 0.0004127 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0008720 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 9.4533 Expected 0.9410 Next 0.0838 All 11.1825 :INFO : Bounds 0.531D-01 0.200D+00 0.119D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 9.453 PRED 0.941 NEXT 0.084 :INFO : DMIXM and Projections 0.531D-01 0.838D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.365D-03 ANGLE= 71.0 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.198D-02 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4269525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472755 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.416 0.000 0.000 162.416 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.315 0.000 0.000 121.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 162.416 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 162.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.315000000 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 = 0.55022E+00 :EFG001: EFG = 0.83338 *10**21 V / m**2 V20 TOT/SRF= 0.72173 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41669 0.00000 0.00000 -0.41669 0.00000 0.00000 0.00000 -0.41669 0.00000 0.00000 -0.41669 0.00000 0.00000 0.00000 0.83338 0.00000 0.00000 0.83338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84640 *10**21 V / m**2 V20 TOT/SRF= -1.59903 -0.02146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92320 0.00000 0.00000 0.92320 0.00000 0.00000 0.00000 0.92320 0.00000 0.00000 0.92320 0.00000 0.00000 0.00000 -1.84640 0.00000 0.00000 -1.84640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.08893 *10**21 V / m**2 V20 TOT/SRF= 0.94304 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54447 0.00000 0.00000 -0.54447 0.00000 0.00000 0.00000 -0.54447 0.00000 0.00000 -0.54447 0.00000 0.00000 0.00000 1.08893 0.00000 0.00000 1.08893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90573E-01 :EFG004: EFG = 3.55678 *10**21 V / m**2 V20 TOT/SRF= 3.08026 0.01243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77839 0.00000 0.00000 -1.77839 0.00000 0.00000 0.00000 -1.77839 0.00000 0.00000 -1.77839 0.00000 0.00000 0.00000 3.55678 0.00000 0.00000 3.55678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 746.173 0.000 0.000 746.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.878 0.000 0.000 885.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214467E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214467E-02 :DEN : DENSITY INTEGRALS = -19163.429324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29222 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05249 -0.29222 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489769 -3.3489769 -3.3448749 -3.3448749 -3.3392834 :EIG00006: -3.3384125 -1.9685635 -1.9683211 -1.9677852 -1.9677852 :EIG00011: -1.9677278 -1.9677278 -1.9675668 -1.9675469 -1.9667602 :EIG00016: -1.9667144 -1.7306952 -1.7140269 -0.7936142 -0.6954987 :EIG00021: -0.5444767 -0.5444767 -0.5181470 -0.5094148 -0.5094148 :EIG00026: -0.4251352 -0.2546908 -0.1730581 0.2470692 0.2820166 :EIG00031: 0.2868339 0.3045856 0.3045856 0.3368378 0.3368378 :EIG00036: 0.3425561 0.3911430 0.4124874 0.4124874 0.4141973 :EIG00041: 0.4141973 0.4887011 0.5262366 0.5282187 0.5547365 :EIG00046: 0.5547365 0.5687344 0.6799162 0.7537279 0.7537279 :EIG00051: 0.7581518 0.7838288 0.8338088 0.8353408 0.8365397 :EIG00056: 0.8488342 0.8488342 0.8577804 0.8577804 0.8596481 :EIG00061: 0.8627660 0.8675262 0.8675262 0.8748855 0.8834684 :EIG00066: 0.8834684 0.9008509 0.9364692 0.9637071 0.9933151 :EIG00071: 1.0113597 1.0592719 1.0802361 1.0869626 1.0869626 :EIG00076: 1.1079830 1.1079830 1.1831810 1.2509279 1.2509279 :EIG00081: 1.2675213 1.3573069 1.4377338 1.4617542 1.4617542 :EIG00086: 1.5260899 1.5315395 1.5702165 1.5760249 1.5760249 :EIG00091: 1.6790544 1.6790544 1.6918383 1.7606747 1.8686978 :EIG00096: 1.9083381 1.9083381 1.9483323 1.9675769 1.9675769 :EIG00101: 1.9688310 1.9910414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369093 0.421732 2.00000000 :BAN00039: 39 0.378107 0.438426 2.00000000 :BAN00040: 40 0.401870 0.440164 2.00000000 :BAN00041: 41 0.414197 0.456934 2.00000000 :BAN00042: 42 0.439413 0.493063 2.00000000 :BAN00043: 43 0.450488 0.526239 2.00000000 :BAN00044: 44 0.460092 0.545995 1.98164335 :BAN00045: 45 0.493027 0.556326 1.93490605 :BAN00046: 46 0.495224 0.556326 1.90542289 :BAN00047: 47 0.513636 0.657108 0.09540440 :BAN00048: 48 0.516674 0.681711 0.08262080 :BAN00049: 49 0.592085 0.753728 0.00000000 :BAN00050: 50 0.592558 0.753728 0.00000000 :BAN00051: 51 0.743297 0.836002 0.00000000 :BAN00052: 52 0.783829 0.837390 0.00000000 :BAN00053: 53 0.822665 0.842736 0.00000000 Energy to separate low and high energystates: 0.16739 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1928 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1202 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.021847 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6802 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3952 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.778764 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421205 :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 1.4812 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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217668 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498759 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.529374 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855216693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244956855 Ry :2S 001: 2S -59.168594958 Ry :2PP001: 2P* -50.870864719 Ry :2P 001: 2P -49.953437175 Ry :3S 001: 3S -5.837912382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.656 0.000 0.000 -583.656 :1S 002: 1S -860.072458716 Ry :2S 002: 2S -108.204863377 Ry :2PP002: 2P* -96.561420339 Ry :2P 002: 2P -93.874135697 Ry :3S 002: 3S -12.961737271 Ry :3PP002: 3P* -9.050696363 Ry :3P 002: 3P -8.681645946 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544664036 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.559 0.000 0.000 -764.559 :1S 004: 1S -2844.674975165 Ry :2S 004: 2S -451.659132122 Ry :2PP004: 2P* -425.873442802 Ry :2P 004: 2P -395.508089063 Ry :3S 004: 3S -95.663910235 Ry :3PP004: 3P* -84.797954474 Ry :3P 004: 3P -78.879464938 Ry :3DD004: 3D* -59.857637852 Ry :3D 004: 3D -58.591477804 Ry :4S 004: 4S -18.369759939 Ry :4PP004: 4P* -14.372950261 Ry :4P 004: 4P -13.115187028 Ry :4DD004: 4D* -6.566768617 Ry :4D 004: 4D -6.348653370 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871786 0.000000 14883.125537 14888.997323 :RTO002: 2 39.239851 0.000000 34991.568669 35030.808520 :RTO003: 3 15.200912 0.000000 304.050060 319.250972 :RTO004: 4 321.193858 0.000000 350518.816066 350840.009924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259772 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212047 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4269525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000846 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003281 :DIS : CHARGE DISTANCE ( 0.0020566 for atom 1 spin 1) 0.0008348 :BIG check (qbig,qrms,qtot) 0.686D-03 0.799D-03 0.835D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10541 DISTAN 0.0004110 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0008698 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9966 Expected 0.0838 Next 0.0574 All 0.9974 :INFO : Bounds 0.533D-01 0.200D+00 0.174D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 0.997 PRED 0.084 NEXT 0.057 :INFO : DMIXM and Projections 0.533D-01 0.574D-01 :DIRP : |BROYD|= 0.761D-03 |PRATT|= 0.365D-03 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.198D-02 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4270788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213374 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.517 0.000 0.000 162.517 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 0.000 162.517 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 162.517000000 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 -------- --------- :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 = 0.55025E+00 :EFG001: EFG = 0.83253 *10**21 V / m**2 V20 TOT/SRF= 0.72099 -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 -0.41627 0.00000 0.00000 -0.41627 0.00000 0.00000 0.00000 -0.41627 0.00000 0.00000 -0.41627 0.00000 0.00000 0.00000 0.83253 0.00000 0.00000 0.83253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84624 *10**21 V / m**2 V20 TOT/SRF= -1.59889 -0.02142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92312 0.00000 0.00000 0.92312 0.00000 0.00000 0.00000 0.92312 0.00000 0.00000 0.92312 0.00000 0.00000 0.00000 -1.84624 0.00000 0.00000 -1.84624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63987E+00 :EFG003: EFG = 1.08941 *10**21 V / m**2 V20 TOT/SRF= 0.94346 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54471 0.00000 0.00000 -0.54471 0.00000 0.00000 0.00000 -0.54471 0.00000 0.00000 -0.54471 0.00000 0.00000 0.00000 1.08941 0.00000 0.00000 1.08941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90560E-01 :EFG004: EFG = 3.56084 *10**21 V / m**2 V20 TOT/SRF= 3.08378 0.01244 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78042 0.00000 0.00000 -1.78042 0.00000 0.00000 0.00000 -1.78042 0.00000 0.00000 -1.78042 0.00000 0.00000 0.00000 3.56084 0.00000 0.00000 3.56084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.835 0.000 0.000 744.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.032 0.000 0.000 885.032 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654856E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654856E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214563E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214563E-02 :DEN : DENSITY INTEGRALS = -19163.427883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19885 -0.29221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19885 -0.83429 v5,v5c,v5x -1.05249 -0.29221 -0.76029 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96947 -0.63488 v5,v5c,v5x 0.33460 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489805 -3.3489805 -3.3448786 -3.3448786 -3.3392803 :EIG00006: -3.3384095 -1.9685713 -1.9683289 -1.9677944 -1.9677944 :EIG00011: -1.9677369 -1.9677369 -1.9675746 -1.9675547 -1.9667697 :EIG00016: -1.9667239 -1.7307104 -1.7140427 -0.7936086 -0.6954824 :EIG00021: -0.5444890 -0.5444890 -0.5181622 -0.5094279 -0.5094279 :EIG00026: -0.4251396 -0.2546802 -0.1730507 0.2470738 0.2820185 :EIG00031: 0.2868429 0.3045931 0.3045931 0.3368470 0.3368470 :EIG00036: 0.3425622 0.3911475 0.4124980 0.4124980 0.4142094 :EIG00041: 0.4142094 0.4887090 0.5262356 0.5282212 0.5547430 :EIG00046: 0.5547430 0.5687353 0.6799160 0.7537304 0.7537304 :EIG00051: 0.7581477 0.7838223 0.8338117 0.8353255 0.8365425 :EIG00056: 0.8488196 0.8488196 0.8577645 0.8577645 0.8596323 :EIG00061: 0.8627516 0.8675092 0.8675092 0.8748689 0.8834538 :EIG00066: 0.8834538 0.9008395 0.9364611 0.9636973 0.9933138 :EIG00071: 1.0113480 1.0592785 1.0802331 1.0869638 1.0869638 :EIG00076: 1.1079824 1.1079824 1.1831777 1.2509295 1.2509295 :EIG00081: 1.2675273 1.3573078 1.4377320 1.4617533 1.4617533 :EIG00086: 1.5260983 1.5315313 1.5702269 1.5760307 1.5760307 :EIG00091: 1.6790537 1.6790537 1.6918498 1.7606773 1.8687025 :EIG00096: 1.9083426 1.9083426 1.9483314 1.9675773 1.9675773 :EIG00101: 1.9688305 1.9910384 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369097 0.421739 2.00000000 :BAN00039: 39 0.378114 0.438431 2.00000000 :BAN00040: 40 0.401882 0.440172 2.00000000 :BAN00041: 41 0.414209 0.456939 2.00000000 :BAN00042: 42 0.439421 0.493071 2.00000000 :BAN00043: 43 0.450489 0.526238 2.00000000 :BAN00044: 44 0.460093 0.545998 1.98164298 :BAN00045: 45 0.493029 0.556333 1.93489872 :BAN00046: 46 0.495227 0.556333 1.90542131 :BAN00047: 47 0.513637 0.657109 0.09540955 :BAN00048: 48 0.516677 0.681711 0.08262743 :BAN00049: 49 0.592089 0.753730 0.00000000 :BAN00050: 50 0.592561 0.753730 0.00000000 :BAN00051: 51 0.743298 0.835988 0.00000000 :BAN00052: 52 0.783822 0.837375 0.00000000 :BAN00053: 53 0.822655 0.842721 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03946 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1928 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.024045 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.779828 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421124 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217672 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498810 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528686 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855269336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244962239 Ry :2S 001: 2S -59.168593325 Ry :2PP001: 2P* -50.870863493 Ry :2P 001: 2P -49.953435918 Ry :3S 001: 3S -5.837914660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.946 0.000 0.000 -582.946 :1S 002: 1S -860.072489655 Ry :2S 002: 2S -108.204888263 Ry :2PP002: 2P* -96.561446358 Ry :2P 002: 2P -93.874161567 Ry :3S 002: 3S -12.961747087 Ry :3PP002: 3P* -9.050706037 Ry :3P 002: 3P -8.681655330 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544606954 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.750 0.000 0.000 -763.750 :1S 004: 1S -2844.674974830 Ry :2S 004: 2S -451.659135105 Ry :2PP004: 2P* -425.873445056 Ry :2P 004: 2P -395.508091574 Ry :3S 004: 3S -95.663919484 Ry :3PP004: 3P* -84.797963415 Ry :3P 004: 3P -78.879474191 Ry :3DD004: 3D* -59.857646259 Ry :3D 004: 3D -58.591486322 Ry :4S 004: 4S -18.369775128 Ry :4PP004: 4P* -14.372965579 Ry :4P 004: 4P -13.115202576 Ry :4DD004: 4D* -6.566784443 Ry :4D 004: 4D -6.348669271 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871669 0.000000 14883.125344 14888.997013 :RTO002: 2 39.239922 0.000000 34991.569297 35030.809219 :RTO003: 3 15.200752 0.000000 304.050017 319.250769 :RTO004: 4 321.194546 0.000000 350518.815445 350840.009991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211235 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4270788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213374 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001695 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002707 :DIS : CHARGE DISTANCE ( 0.0021090 for atom 1 spin 1) 0.0008530 :BIG check (qbig,qrms,qtot) 0.703D-03 0.814D-03 0.853D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10516 DISTAN 0.0004262 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0008914 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0310 Expected 0.0574 Next 0.0361 All 1.0252 :INFO : Bounds 0.520D-01 0.200D+00 0.277D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 1.031 PRED 0.057 NEXT 0.036 :INFO : DMIXM and Projections 0.520D-01 0.361D-01 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.369D-03 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.738D-03 |PRATT|= 0.198D-02 ANGLE= 82.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4271546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269235 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213408 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.889 0.000 0.000 161.889 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.282 0.000 0.000 121.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.889 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.282000000 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 = 0.55026E+00 :EFG001: EFG = 0.83668 *10**21 V / m**2 V20 TOT/SRF= 0.72459 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41834 0.00000 0.00000 -0.41834 0.00000 0.00000 0.00000 -0.41834 0.00000 0.00000 -0.41834 0.00000 0.00000 0.00000 0.83668 0.00000 0.00000 0.83668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84397 *10**21 V / m**2 V20 TOT/SRF= -1.59692 -0.02140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92198 0.00000 0.00000 0.92198 0.00000 0.00000 0.00000 0.92198 0.00000 0.00000 0.92198 0.00000 0.00000 0.00000 -1.84397 0.00000 0.00000 -1.84397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63987E+00 :EFG003: EFG = 1.08989 *10**21 V / m**2 V20 TOT/SRF= 0.94387 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54494 0.00000 0.00000 -0.54494 0.00000 0.00000 0.00000 -0.54494 0.00000 0.00000 -0.54494 0.00000 0.00000 0.00000 1.08989 0.00000 0.00000 1.08989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90561E-01 :EFG004: EFG = 3.56404 *10**21 V / m**2 V20 TOT/SRF= 3.08655 0.01245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78202 0.00000 0.00000 -1.78202 0.00000 0.00000 0.00000 -1.78202 0.00000 0.00000 -1.78202 0.00000 0.00000 0.00000 3.56404 0.00000 0.00000 3.56404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.116 0.000 0.000 744.116 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 884.263 0.000 0.000 884.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654848E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654848E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214572E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214572E-02 :DEN : DENSITY INTEGRALS = -19163.429035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29220 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05250 -0.29220 -0.76029 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489766 -3.3489766 -3.3448747 -3.3448747 -3.3392908 :EIG00006: -3.3384199 -1.9685694 -1.9683269 -1.9677938 -1.9677938 :EIG00011: -1.9677363 -1.9677363 -1.9675726 -1.9675527 -1.9667696 :EIG00016: -1.9667238 -1.7307082 -1.7140407 -0.7936065 -0.6954784 :EIG00021: -0.5444865 -0.5444865 -0.5181619 -0.5094254 -0.5094254 :EIG00026: -0.4251374 -0.2546753 -0.1730464 0.2470764 0.2820174 :EIG00031: 0.2868459 0.3045961 0.3045961 0.3368481 0.3368481 :EIG00036: 0.3425663 0.3911526 0.4125006 0.4125006 0.4142128 :EIG00041: 0.4142128 0.4887046 0.5262418 0.5282168 0.5547424 :EIG00046: 0.5547424 0.5687410 0.6799164 0.7537312 0.7537312 :EIG00051: 0.7581486 0.7838249 0.8338165 0.8353298 0.8365452 :EIG00056: 0.8488247 0.8488247 0.8577677 0.8577677 0.8596364 :EIG00061: 0.8627536 0.8675127 0.8675127 0.8748718 0.8834593 :EIG00066: 0.8834593 0.9008410 0.9364653 0.9636988 0.9933172 :EIG00071: 1.0113502 1.0592817 1.0802324 1.0869666 1.0869666 :EIG00076: 1.1079857 1.1079857 1.1831779 1.2509318 1.2509318 :EIG00081: 1.2675302 1.3573097 1.4377312 1.4617555 1.4617555 :EIG00086: 1.5261021 1.5315311 1.5702303 1.5760327 1.5760327 :EIG00091: 1.6790554 1.6790554 1.6918533 1.7606796 1.8687043 :EIG00096: 1.9083444 1.9083444 1.9483331 1.9675787 1.9675787 :EIG00101: 1.9688324 1.9910410 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369099 0.421740 2.00000000 :BAN00039: 39 0.378117 0.438430 2.00000000 :BAN00040: 40 0.401886 0.440170 2.00000000 :BAN00041: 41 0.414213 0.456941 2.00000000 :BAN00042: 42 0.439421 0.493067 2.00000000 :BAN00043: 43 0.450488 0.526245 2.00000000 :BAN00044: 44 0.460092 0.545994 1.98164938 :BAN00045: 45 0.493032 0.556333 1.93489888 :BAN00046: 46 0.495227 0.556333 1.90543999 :BAN00047: 47 0.513642 0.657110 0.09539885 :BAN00048: 48 0.516678 0.681712 0.08261289 :BAN00049: 49 0.592090 0.753731 0.00000000 :BAN00050: 50 0.592563 0.753731 0.00000000 :BAN00051: 51 0.743298 0.835991 0.00000000 :BAN00052: 52 0.783825 0.837380 0.00000000 :BAN00053: 53 0.822658 0.842725 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1928 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.019602 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780505 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421114 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217639 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498809 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528309 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855128991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244978775 Ry :2S 001: 2S -59.168591839 Ry :2PP001: 2P* -50.870863783 Ry :2P 001: 2P -49.953436060 Ry :3S 001: 3S -5.837915265 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.562 0.000 0.000 -582.562 :1S 002: 1S -860.072496821 Ry :2S 002: 2S -108.204893462 Ry :2PP002: 2P* -96.561451944 Ry :2P 002: 2P -93.874167102 Ry :3S 002: 3S -12.961746417 Ry :3PP002: 3P* -9.050705312 Ry :3P 002: 3P -8.681654489 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544597122 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 -2844.674953773 Ry :2S 004: 2S -451.659116578 Ry :2PP004: 2P* -425.873425974 Ry :2P 004: 2P -395.508072687 Ry :3S 004: 3S -95.663905925 Ry :3PP004: 3P* -84.797949607 Ry :3P 004: 3P -78.879460648 Ry :3DD004: 3D* -59.857632020 Ry :3D 004: 3D -58.591472175 Ry :4S 004: 4S -18.369767522 Ry :4PP004: 4P* -14.372958175 Ry :4P 004: 4P -13.115195478 Ry :4DD004: 4D* -6.566777895 Ry :4D 004: 4D -6.348662807 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871669 0.000000 14883.125205 14888.996874 :RTO002: 2 39.239859 0.000000 34991.569610 35030.809469 :RTO003: 3 15.200731 0.000000 304.050010 319.250741 :RTO004: 4 321.194445 0.000000 350518.814843 350840.009288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211139 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4271546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269235 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213408 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001829 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002678 :DIS : CHARGE DISTANCE ( 0.0021437 for atom 1 spin 1) 0.0008689 :BIG check (qbig,qrms,qtot) 0.715D-03 0.827D-03 0.869D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10503 DISTAN 0.0004318 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0008900 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0057 Expected 0.0361 Next 0.0259 All 0.9989 :INFO : Bounds 0.520D-01 0.200D+00 0.386D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.297 RED 1.006 PRED 0.036 NEXT 0.026 :INFO : DMIXM and Projections 0.520D-01 0.259D-01 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.374D-03 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.654D-03 |PRATT|= 0.198D-02 ANGLE= 80.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4272196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.554 0.000 0.000 161.554 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.231 0.000 0.000 121.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.554 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.231000000 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 = 0.55025E+00 :EFG001: EFG = 0.84005 *10**21 V / m**2 V20 TOT/SRF= 0.72751 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42003 0.00000 0.00000 -0.42003 0.00000 0.00000 0.00000 -0.42003 0.00000 0.00000 -0.42003 0.00000 0.00000 0.00000 0.84005 0.00000 0.00000 0.84005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84203 *10**21 V / m**2 V20 TOT/SRF= -1.59525 -0.02139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92102 0.00000 0.00000 0.92102 0.00000 0.00000 0.00000 0.92102 0.00000 0.00000 0.92102 0.00000 0.00000 0.00000 -1.84203 0.00000 0.00000 -1.84203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63987E+00 :EFG003: EFG = 1.09029 *10**21 V / m**2 V20 TOT/SRF= 0.94422 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54515 0.00000 0.00000 -0.54515 0.00000 0.00000 0.00000 -0.54515 0.00000 0.00000 -0.54515 0.00000 0.00000 0.00000 1.09029 0.00000 0.00000 1.09029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90563E-01 :EFG004: EFG = 3.56666 *10**21 V / m**2 V20 TOT/SRF= 3.08882 0.01246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78333 0.00000 0.00000 -1.78333 0.00000 0.00000 0.00000 -1.78333 0.00000 0.00000 -1.78333 0.00000 0.00000 0.00000 3.56666 0.00000 0.00000 3.56666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.653 0.000 0.000 743.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.674 0.000 0.000 883.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214567E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214567E-02 :DEN : DENSITY INTEGRALS = -19163.430292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05250 -0.29221 -0.76030 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489743 -3.3489743 -3.3448724 -3.3448724 -3.3393002 :EIG00006: -3.3384293 -1.9685671 -1.9683247 -1.9677926 -1.9677926 :EIG00011: -1.9677352 -1.9677352 -1.9675703 -1.9675505 -1.9667688 :EIG00016: -1.9667231 -1.7307038 -1.7140362 -0.7936056 -0.6954777 :EIG00021: -0.5444820 -0.5444820 -0.5181593 -0.5094207 -0.5094207 :EIG00026: -0.4251349 -0.2546727 -0.1730438 0.2470776 0.2820158 :EIG00031: 0.2868470 0.3045975 0.3045975 0.3368475 0.3368475 :EIG00036: 0.3425681 0.3911550 0.4125012 0.4125012 0.4142136 :EIG00041: 0.4142136 0.4886998 0.5262457 0.5282126 0.5547406 :EIG00046: 0.5547406 0.5687444 0.6799166 0.7537315 0.7537315 :EIG00051: 0.7581506 0.7838288 0.8338196 0.8353364 0.8365473 :EIG00056: 0.8488320 0.8488320 0.8577732 0.8577732 0.8596430 :EIG00061: 0.8627578 0.8675187 0.8675187 0.8748771 0.8834670 :EIG00066: 0.8834670 0.9008444 0.9364708 0.9637018 0.9933209 :EIG00071: 1.0113543 1.0592838 1.0802321 1.0869689 1.0869689 :EIG00076: 1.1079889 1.1079889 1.1831784 1.2509337 1.2509337 :EIG00081: 1.2675324 1.3573111 1.4377305 1.4617576 1.4617576 :EIG00086: 1.5261041 1.5315321 1.5702321 1.5760336 1.5760336 :EIG00091: 1.6790570 1.6790570 1.6918543 1.7606816 1.8687053 :EIG00096: 1.9083455 1.9083455 1.9483355 1.9675798 1.9675798 :EIG00101: 1.9688343 1.9910436 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369099 0.421740 2.00000000 :BAN00039: 39 0.378119 0.438427 2.00000000 :BAN00040: 40 0.401887 0.440168 2.00000000 :BAN00041: 41 0.414214 0.456942 2.00000000 :BAN00042: 42 0.439419 0.493062 2.00000000 :BAN00043: 43 0.450486 0.526248 2.00000000 :BAN00044: 44 0.460090 0.545991 1.98165446 :BAN00045: 45 0.493034 0.556331 1.93490084 :BAN00046: 46 0.495225 0.556331 1.90545467 :BAN00047: 47 0.513645 0.657110 0.09538956 :BAN00048: 48 0.516678 0.681712 0.08260047 :BAN00049: 49 0.592091 0.753731 0.00000000 :BAN00050: 50 0.592563 0.753731 0.00000000 :BAN00051: 51 0.743299 0.835997 0.00000000 :BAN00052: 52 0.783829 0.837387 0.00000000 :BAN00053: 53 0.822663 0.842732 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1929 0.0261 2.1188 4.3057 0.0000 1.2919 1.2750 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.015919 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780972 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421119 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217598 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498799 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528084 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855033805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244992568 Ry :2S 001: 2S -59.168590088 Ry :2PP001: 2P* -50.870863560 Ry :2P 001: 2P -49.953435708 Ry :3S 001: 3S -5.837916398 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.320 0.000 0.000 -582.320 :1S 002: 1S -860.072499595 Ry :2S 002: 2S -108.204895263 Ry :2PP002: 2P* -96.561453938 Ry :2P 002: 2P -93.874169071 Ry :3S 002: 3S -12.961745084 Ry :3PP002: 3P* -9.050703949 Ry :3P 002: 3P -8.681653062 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544597934 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.482 0.000 0.000 -762.482 :1S 004: 1S -2844.674933795 Ry :2S 004: 2S -451.659098470 Ry :2PP004: 2P* -425.873407455 Ry :2P 004: 2P -395.508054313 Ry :3S 004: 3S -95.663891523 Ry :3PP004: 3P* -84.797935018 Ry :3P 004: 3P -78.879446260 Ry :3DD004: 3D* -59.857617108 Ry :3D 004: 3D -58.591457332 Ry :4S 004: 4S -18.369757841 Ry :4PP004: 4P* -14.372948667 Ry :4P 004: 4P -13.115186225 Ry :4DD004: 4D* -6.566769111 Ry :4D 004: 4D -6.348654105 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871688 0.000000 14883.125059 14888.996747 :RTO002: 2 39.239807 0.000000 34991.569816 35030.809624 :RTO003: 3 15.200738 0.000000 304.050012 319.250750 :RTO004: 4 321.194234 0.000000 350518.814388 350840.008622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4272196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001769 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002749 :DIS : CHARGE DISTANCE ( 0.0021767 for atom 1 spin 1) 0.0008815 :BIG check (qbig,qrms,qtot) 0.726D-03 0.840D-03 0.881D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10493 DISTAN 0.0004367 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0008885 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0049 Expected 0.0259 Next 0.0094 All 0.9988 :INFO : Bounds 0.521D-01 0.200D+00 0.107D+02 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.290 RED 1.005 PRED 0.026 NEXT 0.009 :INFO : DMIXM and Projections 0.521D-01 0.937D-02 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.378D-03 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.721D-03 |PRATT|= 0.198D-02 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.333 0.000 0.000 161.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.192 0.000 0.000 121.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.192 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.192000000 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 = 0.55025E+00 :EFG001: EFG = 0.83759 *10**21 V / m**2 V20 TOT/SRF= 0.72537 -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 -0.41879 0.00000 0.00000 -0.41879 0.00000 0.00000 0.00000 -0.41879 0.00000 0.00000 -0.41879 0.00000 0.00000 0.00000 0.83759 0.00000 0.00000 0.83759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84229 *10**21 V / m**2 V20 TOT/SRF= -1.59547 -0.02138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92115 0.00000 0.00000 0.92115 0.00000 0.00000 0.00000 0.92115 0.00000 0.00000 0.92115 0.00000 0.00000 0.00000 -1.84229 0.00000 0.00000 -1.84229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.09055 *10**21 V / m**2 V20 TOT/SRF= 0.94444 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54527 0.00000 0.00000 -0.54527 0.00000 0.00000 0.00000 -0.54527 0.00000 0.00000 -0.54527 0.00000 0.00000 0.00000 1.09055 0.00000 0.00000 1.09055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90567E-01 :EFG004: EFG = 3.56857 *10**21 V / m**2 V20 TOT/SRF= 3.09047 0.01247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78429 0.00000 0.00000 -1.78429 0.00000 0.00000 0.00000 -1.78429 0.00000 0.00000 -1.78429 0.00000 0.00000 0.00000 3.56857 0.00000 0.00000 3.56857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.713 0.000 0.000 743.713 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.578 0.000 0.000 883.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654841E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214565E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214565E-02 :DEN : DENSITY INTEGRALS = -19163.430760 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29222 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05253 -0.29222 -0.76030 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489831 -3.3489831 -3.3448812 -3.3448812 -3.3392984 :EIG00006: -3.3384276 -1.9685694 -1.9683270 -1.9677952 -1.9677952 :EIG00011: -1.9677377 -1.9677377 -1.9675726 -1.9675527 -1.9667715 :EIG00016: -1.9667257 -1.7306990 -1.7140312 -0.7936075 -0.6954819 :EIG00021: -0.5444772 -0.5444772 -0.5181559 -0.5094155 -0.5094155 :EIG00026: -0.4251338 -0.2546761 -0.1730459 0.2470750 0.2820133 :EIG00031: 0.2868454 0.3045959 0.3045959 0.3368453 0.3368453 :EIG00036: 0.3425623 0.3911453 0.4124983 0.4124983 0.4142105 :EIG00041: 0.4142105 0.4887003 0.5262350 0.5282133 0.5547377 :EIG00046: 0.5547377 0.5687352 0.6799154 0.7537313 0.7537313 :EIG00051: 0.7581549 0.7838337 0.8338144 0.8353419 0.8365474 :EIG00056: 0.8488384 0.8488384 0.8577783 0.8577783 0.8596493 :EIG00061: 0.8627618 0.8675240 0.8675240 0.8748817 0.8834734 :EIG00066: 0.8834734 0.9008493 0.9364750 0.9637049 0.9933245 :EIG00071: 1.0113592 1.0592846 1.0802322 1.0869685 1.0869685 :EIG00076: 1.1079906 1.1079906 1.1831785 1.2509339 1.2509339 :EIG00081: 1.2675343 1.3573103 1.4377294 1.4617579 1.4617579 :EIG00086: 1.5261021 1.5315335 1.5702319 1.5760332 1.5760332 :EIG00091: 1.6790574 1.6790574 1.6918508 1.7606838 1.8687051 :EIG00096: 1.9083458 1.9083458 1.9483396 1.9675797 1.9675797 :EIG00101: 1.9688355 1.9910436 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369095 0.421736 2.00000000 :BAN00039: 39 0.378114 0.438424 2.00000000 :BAN00040: 40 0.401884 0.440165 2.00000000 :BAN00041: 41 0.414210 0.456935 2.00000000 :BAN00042: 42 0.439415 0.493062 2.00000000 :BAN00043: 43 0.450483 0.526238 2.00000000 :BAN00044: 44 0.460088 0.545991 1.98165038 :BAN00045: 45 0.493026 0.556328 1.93490606 :BAN00046: 46 0.495221 0.556328 1.90544158 :BAN00047: 47 0.513638 0.657108 0.09539409 :BAN00048: 48 0.516673 0.681710 0.08260789 :BAN00049: 49 0.592085 0.753731 0.00000000 :BAN00050: 50 0.592558 0.753731 0.00000000 :BAN00051: 51 0.743300 0.836002 0.00000000 :BAN00052: 52 0.783834 0.837393 0.00000000 :BAN00053: 53 0.822668 0.842737 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1929 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.019026 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780992 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421141 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217529 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498781 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528250 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855221039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244991146 Ry :2S 001: 2S -59.168584830 Ry :2PP001: 2P* -50.870858429 Ry :2P 001: 2P -49.953430573 Ry :3S 001: 3S -5.837921297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.386 0.000 0.000 -582.386 :1S 002: 1S -860.072500069 Ry :2S 002: 2S -108.204896027 Ry :2PP002: 2P* -96.561454618 Ry :2P 002: 2P -93.874169763 Ry :3S 002: 3S -12.961747505 Ry :3PP002: 3P* -9.050706380 Ry :3P 002: 3P -8.681655522 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544612198 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.383 0.000 0.000 -762.383 :1S 004: 1S -2844.674925378 Ry :2S 004: 2S -451.659090226 Ry :2PP004: 2P* -425.873399173 Ry :2P 004: 2P -395.508046045 Ry :3S 004: 3S -95.663883670 Ry :3PP004: 3P* -84.797927144 Ry :3P 004: 3P -78.879438414 Ry :3DD004: 3D* -59.857609198 Ry :3D 004: 3D -58.591449429 Ry :4S 004: 4S -18.369750983 Ry :4PP004: 4P* -14.372941867 Ry :4P 004: 4P -13.115179502 Ry :4DD004: 4D* -6.566762550 Ry :4D 004: 4D -6.348647570 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871720 0.000000 14883.124744 14888.996464 :RTO002: 2 39.239891 0.000000 34991.569848 35030.809739 :RTO003: 3 15.200778 0.000000 304.050023 319.250801 :RTO004: 4 321.194012 0.000000 350518.814447 350840.008459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211408 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008951 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002881 :DIS : CHARGE DISTANCE ( 0.0022208 for atom 1 spin 1) 0.0008884 :BIG check (qbig,qrms,qtot) 0.740D-03 0.854D-03 0.888D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10481 DISTAN 0.0004487 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0009019 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0213 Expected 0.0094 Next 0.0076 All 1.0155 :INFO : Bounds 0.513D-01 0.200D+00 0.132D+02 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.281 RED 1.021 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.513D-01 0.756D-02 :DIRP : |BROYD|= 0.744D-04 |PRATT|= 0.382D-03 ANGLE= 130.2 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.198D-02 ANGLE= 131.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213307 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.327 0.000 0.000 161.327 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.195 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.327 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.327000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.195000000 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 = 0.55025E+00 :EFG001: EFG = 0.83681 *10**21 V / m**2 V20 TOT/SRF= 0.72470 -0.03477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41841 0.00000 0.00000 -0.41841 0.00000 0.00000 0.00000 -0.41841 0.00000 0.00000 -0.41841 0.00000 0.00000 0.00000 0.83681 0.00000 0.00000 0.83681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84247 *10**21 V / m**2 V20 TOT/SRF= -1.59563 -0.02137 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92124 0.00000 0.00000 0.92124 0.00000 0.00000 0.00000 0.92124 0.00000 0.00000 0.92124 0.00000 0.00000 0.00000 -1.84247 0.00000 0.00000 -1.84247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.09059 *10**21 V / m**2 V20 TOT/SRF= 0.94448 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 1.09059 0.00000 0.00000 1.09059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90569E-01 :EFG004: EFG = 3.56896 *10**21 V / m**2 V20 TOT/SRF= 3.09081 0.01247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78448 0.00000 0.00000 -1.78448 0.00000 0.00000 0.00000 -1.78448 0.00000 0.00000 -1.78448 0.00000 0.00000 0.00000 3.56896 0.00000 0.00000 3.56896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.780 0.000 0.000 743.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.588 0.000 0.000 883.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550139E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654846E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214566E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214566E-02 :DEN : DENSITY INTEGRALS = -19163.430826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05253 -0.29223 -0.76031 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489859 -3.3489859 -3.3448840 -3.3448840 -3.3392981 :EIG00006: -3.3384273 -1.9685697 -1.9683272 -1.9677955 -1.9677955 :EIG00011: -1.9677380 -1.9677380 -1.9675729 -1.9675530 -1.9667717 :EIG00016: -1.9667259 -1.7306977 -1.7140299 -0.7936071 -0.6954818 :EIG00021: -0.5444758 -0.5444758 -0.5181548 -0.5094141 -0.5094141 :EIG00026: -0.4251332 -0.2546774 -0.1730467 0.2470748 0.2820125 :EIG00031: 0.2868459 0.3045963 0.3045963 0.3368444 0.3368444 :EIG00036: 0.3425607 0.3911421 0.4124971 0.4124971 0.4142105 :EIG00041: 0.4142105 0.4887000 0.5262316 0.5282133 0.5547365 :EIG00046: 0.5547365 0.5687322 0.6799153 0.7537311 0.7537311 :EIG00051: 0.7581559 0.7838348 0.8338125 0.8353432 0.8365472 :EIG00056: 0.8488398 0.8488398 0.8577795 0.8577795 0.8596507 :EIG00061: 0.8627626 0.8675252 0.8675252 0.8748827 0.8834748 :EIG00066: 0.8834748 0.9008507 0.9364759 0.9637058 0.9933252 :EIG00071: 1.0113606 1.0592845 1.0802326 1.0869683 1.0869683 :EIG00076: 1.1079910 1.1079910 1.1831788 1.2509339 1.2509339 :EIG00081: 1.2675348 1.3573099 1.4377291 1.4617580 1.4617580 :EIG00086: 1.5261011 1.5315341 1.5702314 1.5760328 1.5760328 :EIG00091: 1.6790578 1.6790578 1.6918494 1.7606842 1.8687049 :EIG00096: 1.9083457 1.9083457 1.9483406 1.9675798 1.9675798 :EIG00101: 1.9688358 1.9910437 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369094 0.421734 2.00000000 :BAN00039: 39 0.378113 0.438423 2.00000000 :BAN00040: 40 0.401884 0.440164 2.00000000 :BAN00041: 41 0.414211 0.456933 2.00000000 :BAN00042: 42 0.439414 0.493062 2.00000000 :BAN00043: 43 0.450483 0.526234 2.00000000 :BAN00044: 44 0.460088 0.545991 1.98164905 :BAN00045: 45 0.493023 0.556327 1.93490788 :BAN00046: 46 0.495219 0.556327 1.90543725 :BAN00047: 47 0.513636 0.657108 0.09539571 :BAN00048: 48 0.516672 0.681710 0.08261010 :BAN00049: 49 0.592083 0.753731 0.00000000 :BAN00050: 50 0.592556 0.753731 0.00000000 :BAN00051: 51 0.743299 0.836003 0.00000000 :BAN00052: 52 0.783835 0.837394 0.00000000 :BAN00053: 53 0.822670 0.842738 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1929 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.019932 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826709 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780938 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421143 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217518 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498777 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528329 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855261759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244990698 Ry :2S 001: 2S -59.168583946 Ry :2PP001: 2P* -50.870857531 Ry :2P 001: 2P -49.953429678 Ry :3S 001: 3S -5.837922947 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.432 0.000 0.000 -582.432 :1S 002: 1S -860.072498939 Ry :2S 002: 2S -108.204895207 Ry :2PP002: 2P* -96.561453733 Ry :2P 002: 2P -93.874168887 Ry :3S 002: 3S -12.961747709 Ry :3PP002: 3P* -9.050706595 Ry :3P 002: 3P -8.681655755 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544613956 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.393 0.000 0.000 -762.393 :1S 004: 1S -2844.674924961 Ry :2S 004: 2S -451.659089641 Ry :2PP004: 2P* -425.873398626 Ry :2P 004: 2P -395.508045484 Ry :3S 004: 3S -95.663882755 Ry :3PP004: 3P* -84.797926245 Ry :3P 004: 3P -78.879437499 Ry :3DD004: 3D* -59.857608327 Ry :3D 004: 3D -58.591448553 Ry :4S 004: 4S -18.369749777 Ry :4PP004: 4P* -14.372940657 Ry :4P 004: 4P -13.115178283 Ry :4DD004: 4D* -6.566761319 Ry :4D 004: 4D -6.348646336 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871732 0.000000 14883.124667 14888.996400 :RTO002: 2 39.239911 0.000000 34991.569834 35030.809745 :RTO003: 3 15.200785 0.000000 304.050025 319.250809 :RTO004: 4 321.193982 0.000000 350518.814532 350840.008514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211435 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213307 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008952 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001459 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002908 :DIS : CHARGE DISTANCE ( 0.0022329 for atom 1 spin 1) 0.0008912 :BIG check (qbig,qrms,qtot) 0.744D-03 0.858D-03 0.891D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10478 DISTAN 0.0004520 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0009061 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0060 Expected 0.0076 Next 0.0058 All 1.0048 :INFO : Bounds 0.510D-01 0.200D+00 0.172D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 1.006 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.510D-01 0.582D-02 :DIRP : |BROYD|= 0.506D-04 |PRATT|= 0.382D-03 ANGLE= 145.0 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.198D-02 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213314 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.348 0.000 0.000 161.348 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.195 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.348 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.195000000 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 = 0.55024E+00 :EFG001: EFG = 0.83609 *10**21 V / m**2 V20 TOT/SRF= 0.72407 -0.03477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41804 0.00000 0.00000 -0.41804 0.00000 0.00000 0.00000 -0.41804 0.00000 0.00000 -0.41804 0.00000 0.00000 0.00000 0.83609 0.00000 0.00000 0.83609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84281 *10**21 V / m**2 V20 TOT/SRF= -1.59592 -0.02138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92140 0.00000 0.00000 0.92140 0.00000 0.00000 0.00000 0.92140 0.00000 0.00000 0.92140 0.00000 0.00000 0.00000 -1.84281 0.00000 0.00000 -1.84281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.09060 *10**21 V / m**2 V20 TOT/SRF= 0.94448 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 1.09060 0.00000 0.00000 1.09060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90571E-01 :EFG004: EFG = 3.56914 *10**21 V / m**2 V20 TOT/SRF= 3.09097 0.01247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78457 0.00000 0.00000 -1.78457 0.00000 0.00000 0.00000 -1.78457 0.00000 0.00000 -1.78457 0.00000 0.00000 0.00000 3.56914 0.00000 0.00000 3.56914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.951 0.000 0.000 743.951 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 883.667 0.000 0.000 883.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654860E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654860E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214570E-02 :DEN : DENSITY INTEGRALS = -19163.430827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05254 -0.29223 -0.76031 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489895 -3.3489895 -3.3448876 -3.3448876 -3.3392994 :EIG00006: -3.3384286 -1.9685686 -1.9683262 -1.9677942 -1.9677942 :EIG00011: -1.9677367 -1.9677367 -1.9675718 -1.9675519 -1.9667703 :EIG00016: -1.9667246 -1.7306961 -1.7140284 -0.7936043 -0.6954786 :EIG00021: -0.5444739 -0.5444739 -0.5181533 -0.5094123 -0.5094123 :EIG00026: -0.4251316 -0.2546795 -0.1730481 0.2470759 0.2820113 :EIG00031: 0.2868488 0.3045989 0.3045989 0.3368425 0.3368425 :EIG00036: 0.3425590 0.3911378 0.4124947 0.4124947 0.4142129 :EIG00041: 0.4142129 0.4886980 0.5262272 0.5282123 0.5547340 :EIG00046: 0.5547340 0.5687283 0.6799157 0.7537302 0.7537302 :EIG00051: 0.7581564 0.7838356 0.8338098 0.8353446 0.8365467 :EIG00056: 0.8488409 0.8488409 0.8577805 0.8577805 0.8596519 :EIG00061: 0.8627633 0.8675262 0.8675262 0.8748839 0.8834758 :EIG00066: 0.8834758 0.9008527 0.9364762 0.9637073 0.9933255 :EIG00071: 1.0113625 1.0592838 1.0802339 1.0869681 1.0869681 :EIG00076: 1.1079915 1.1079915 1.1831798 1.2509343 1.2509343 :EIG00081: 1.2675354 1.3573092 1.4377289 1.4617580 1.4617580 :EIG00086: 1.5260990 1.5315353 1.5702298 1.5760317 1.5760317 :EIG00091: 1.6790590 1.6790590 1.6918467 1.7606838 1.8687042 :EIG00096: 1.9083448 1.9083448 1.9483414 1.9675801 1.9675801 :EIG00101: 1.9688360 1.9910441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369093 0.421732 2.00000000 :BAN00039: 39 0.378114 0.438421 2.00000000 :BAN00040: 40 0.401886 0.440161 2.00000000 :BAN00041: 41 0.414213 0.456929 2.00000000 :BAN00042: 42 0.439411 0.493060 2.00000000 :BAN00043: 43 0.450481 0.526230 2.00000000 :BAN00044: 44 0.460087 0.545990 1.98164768 :BAN00045: 45 0.493019 0.556324 1.93491098 :BAN00046: 46 0.495217 0.556324 1.90543240 :BAN00047: 47 0.513633 0.657107 0.09539744 :BAN00048: 48 0.516669 0.681710 0.08261149 :BAN00049: 49 0.592080 0.753730 0.00000000 :BAN00050: 50 0.592553 0.753730 0.00000000 :BAN00051: 51 0.743299 0.836004 0.00000000 :BAN00052: 52 0.783836 0.837395 0.00000000 :BAN00053: 53 0.822670 0.842740 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1929 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1204 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.020600 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780742 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421139 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217523 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498776 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528486 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855267449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244991506 Ry :2S 001: 2S -59.168584934 Ry :2PP001: 2P* -50.870858482 Ry :2P 001: 2P -49.953430633 Ry :3S 001: 3S -5.837925669 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.533 0.000 0.000 -582.533 :1S 002: 1S -860.072494353 Ry :2S 002: 2S -108.204891497 Ry :2PP002: 2P* -96.561449858 Ry :2P 002: 2P -93.874165034 Ry :3S 002: 3S -12.961746309 Ry :3PP002: 3P* -9.050705221 Ry :3P 002: 3P -8.681654427 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544610600 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.470 0.000 0.000 -762.470 :1S 004: 1S -2844.674928010 Ry :2S 004: 2S -451.659092072 Ry :2PP004: 2P* -425.873401193 Ry :2P 004: 2P -395.508048004 Ry :3S 004: 3S -95.663883943 Ry :3PP004: 3P* -84.797927496 Ry :3P 004: 3P -78.879438684 Ry :3DD004: 3D* -59.857609687 Ry :3D 004: 3D -58.591449890 Ry :4S 004: 4S -18.369749516 Ry :4PP004: 4P* -14.372940349 Ry :4P 004: 4P -13.115177902 Ry :4DD004: 4D* -6.566760813 Ry :4D 004: 4D -6.348645807 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871757 0.000000 14883.124616 14888.996373 :RTO002: 2 39.239914 0.000000 34991.569768 35030.809682 :RTO003: 3 15.200781 0.000000 304.050025 319.250806 :RTO004: 4 321.194012 0.000000 350518.814761 350840.008772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211388 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213314 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002921 :DIS : CHARGE DISTANCE ( 0.0022478 for atom 1 spin 1) 0.0008975 :BIG check (qbig,qrms,qtot) 0.749D-03 0.864D-03 0.898D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10477 DISTAN 0.0004552 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0009118 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 1.0067 Expected 0.0058 Next 0.0073 All 1.0063 :INFO : Bounds 0.507D-01 0.200D+00 0.138D+02 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 1.007 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.507D-01 0.726D-02 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.381D-03 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.470D-04 |PRATT|= 0.198D-02 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.418 0.000 0.000 161.418 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.197 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.418 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.418000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.197000000 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 = 0.55024E+00 :EFG001: EFG = 0.83638 *10**21 V / m**2 V20 TOT/SRF= 0.72433 -0.03477 V22 TOT/SRF= 0.00000 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 = 0.34431E+00 :EFG002: EFG = -1.84267 *10**21 V / m**2 V20 TOT/SRF= -1.59580 -0.02138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92133 0.00000 0.00000 0.92133 0.00000 0.00000 0.00000 0.92133 0.00000 0.00000 0.92133 0.00000 0.00000 0.00000 -1.84267 0.00000 0.00000 -1.84267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63988E+00 :EFG003: EFG = 1.09061 *10**21 V / m**2 V20 TOT/SRF= 0.94449 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 0.00000 0.00000 0.00000 1.09061 0.00000 0.00000 1.09061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90570E-01 :EFG004: EFG = 3.56920 *10**21 V / m**2 V20 TOT/SRF= 3.09102 0.01247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.78460 0.00000 0.00000 -1.78460 0.00000 0.00000 0.00000 -1.78460 0.00000 0.00000 -1.78460 0.00000 0.00000 0.00000 3.56920 0.00000 0.00000 3.56920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.888 0.000 0.000 743.888 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.644 0.000 0.000 883.644 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550023E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550023E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654859E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654859E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214571E-02 :DEN : DENSITY INTEGRALS = -19163.430854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63543 0.19886 -0.83429 v5,v5c,v5x -1.05254 -0.29223 -0.76031 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63488 v5,v5c,v5x 0.33460 0.96948 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3489874 -3.3489874 -3.3448855 -3.3448855 -3.3392984 :EIG00006: -3.3384276 -1.9685684 -1.9683260 -1.9677941 -1.9677941 :EIG00011: -1.9677366 -1.9677366 -1.9675716 -1.9675517 -1.9667703 :EIG00016: -1.9667245 -1.7306968 -1.7140291 -0.7936050 -0.6954792 :EIG00021: -0.5444747 -0.5444747 -0.5181540 -0.5094131 -0.5094131 :EIG00026: -0.4251321 -0.2546786 -0.1730474 0.2470758 0.2820120 :EIG00031: 0.2868482 0.3045983 0.3045983 0.3368435 0.3368435 :EIG00036: 0.3425600 0.3911399 0.4124958 0.4124958 0.4142125 :EIG00041: 0.4142125 0.4886991 0.5262294 0.5282130 0.5547353 :EIG00046: 0.5547353 0.5687304 0.6799157 0.7537309 0.7537309 :EIG00051: 0.7581562 0.7838352 0.8338110 0.8353438 0.8365469 :EIG00056: 0.8488402 0.8488402 0.8577799 0.8577799 0.8596512 :EIG00061: 0.8627629 0.8675255 0.8675255 0.8748833 0.8834751 :EIG00066: 0.8834751 0.9008519 0.9364759 0.9637067 0.9933253 :EIG00071: 1.0113618 1.0592841 1.0802335 1.0869682 1.0869682 :EIG00076: 1.1079913 1.1079913 1.1831795 1.2509343 1.2509343 :EIG00081: 1.2675353 1.3573095 1.4377291 1.4617581 1.4617581 :EIG00086: 1.5260999 1.5315349 1.5702304 1.5760322 1.5760322 :EIG00091: 1.6790587 1.6790587 1.6918477 1.7606839 1.8687045 :EIG00096: 1.9083451 1.9083451 1.9483411 1.9675801 1.9675801 :EIG00101: 1.9688359 1.9910441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369093 0.421733 2.00000000 :BAN00039: 39 0.378114 0.438422 2.00000000 :BAN00040: 40 0.401886 0.440162 2.00000000 :BAN00041: 41 0.414213 0.456931 2.00000000 :BAN00042: 42 0.439412 0.493061 2.00000000 :BAN00043: 43 0.450482 0.526232 2.00000000 :BAN00044: 44 0.460088 0.545990 1.98164822 :BAN00045: 45 0.493021 0.556325 1.93490953 :BAN00046: 46 0.495218 0.556325 1.90543437 :BAN00047: 47 0.513635 0.657107 0.09539680 :BAN00048: 48 0.516670 0.681710 0.08261107 :BAN00049: 49 0.592082 0.753731 0.00000000 :BAN00050: 50 0.592555 0.753731 0.00000000 :BAN00051: 51 0.743299 0.836004 0.00000000 :BAN00052: 52 0.783835 0.837395 0.00000000 :BAN00053: 53 0.822670 0.842739 0.00000000 Energy to separate low and high energystates: 0.16740 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03945 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1929 0.0261 2.1188 4.3057 0.0000 1.2919 1.2751 1.1688 2.4571 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2374 6.0623 -3.3059 0.0726 -0.2228 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: 0.3078 0.3807 0.3622 0.3957 6.1203 0.4804 0.0200 0.4220 :VZZ001: EFG INSIDE SPHERE 1 = 1.020300 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1125 -0.1960 0.0129 -0.3705 9.9608 -1.9676 0.0003 -1.6800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5903 0.3953 0.0566 0.4673 0.0099 0.4762 :VZZ002: EFG INSIDE SPHERE 2 = -1.780829 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421139 :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 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217520 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498777 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5222 0.0198 -0.5693 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.528438 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.855232095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244990694 Ry :2S 001: 2S -59.168583530 Ry :2PP001: 2P* -50.870857146 Ry :2P 001: 2P -49.953429291 Ry :3S 001: 3S -5.837923953 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.496 0.000 0.000 -582.496 :1S 002: 1S -860.072495235 Ry :2S 002: 2S -108.204892138 Ry :2PP002: 2P* -96.561450546 Ry :2P 002: 2P -93.874165716 Ry :3S 002: 3S -12.961746242 Ry :3PP002: 3P* -9.050705146 Ry :3P 002: 3P -8.681654339 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544610559 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.447 0.000 0.000 -762.447 :1S 004: 1S -2844.674927756 Ry :2S 004: 2S -451.659091978 Ry :2PP004: 2P* -425.873401064 Ry :2P 004: 2P -395.508047887 Ry :3S 004: 3S -95.663884163 Ry :3PP004: 3P* -84.797927701 Ry :3P 004: 3P -78.879438904 Ry :3DD004: 3D* -59.857609864 Ry :3D 004: 3D -58.591450073 Ry :4S 004: 4S -18.369750066 Ry :4PP004: 4P* -14.372940908 Ry :4P 004: 4P -13.115178476 Ry :4DD004: 4D* -6.566761410 Ry :4D 004: 4D -6.348646409 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871749 0.000000 14883.124624 14888.996374 :RTO002: 2 39.239905 0.000000 34991.569792 35030.809698 :RTO003: 3 15.200780 0.000000 304.050024 319.250804 :RTO004: 4 321.194023 0.000000 350518.814716 350840.008740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211389 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001507 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002904 :DIS : CHARGE DISTANCE ( 0.0022400 for atom 1 spin 1) 0.0008949 :BIG check (qbig,qrms,qtot) 0.747D-03 0.861D-03 0.895D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10477 DISTAN 0.0004545 :CHARG: CLM CHARGE TOTAL 7.36646 DISTAN 0.0009099 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9982 Expected 0.0073 Next 0.3341 All 0.9979 :INFO : Bounds 0.508D-01 0.200D+00 0.299D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.707 RED 0.998 PRED 0.007 NEXT 0.334 :INFO : DMIXM and Projections 0.508D-01 0.334D+00 :DIRP : |BROYD|= 0.795D-02 |PRATT|= 0.421D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.265D-01 |PRATT|= 0.198D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267906 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.392 0.000 0.000 161.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.197 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.197000000 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 = 0.55072E+00 :EFG001: EFG = 0.92337 *10**21 V / m**2 V20 TOT/SRF= 0.79967 -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 -0.46169 0.00000 0.00000 -0.46169 0.00000 0.00000 0.00000 -0.46169 0.00000 0.00000 -0.46169 0.00000 0.00000 0.00000 0.92337 0.00000 0.00000 0.92337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34446E+00 :EFG002: EFG = -1.80480 *10**21 V / m**2 V20 TOT/SRF= -1.56300 -0.02121 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90240 0.00000 0.00000 0.90240 0.00000 0.00000 0.00000 0.90240 0.00000 0.00000 0.90240 0.00000 0.00000 0.00000 -1.80480 0.00000 0.00000 -1.80480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63959E+00 :EFG003: EFG = 1.08881 *10**21 V / m**2 V20 TOT/SRF= 0.94294 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54441 0.00000 0.00000 -0.54441 0.00000 0.00000 0.00000 -0.54441 0.00000 0.00000 -0.54441 0.00000 0.00000 0.00000 1.08881 0.00000 0.00000 1.08881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90361E-01 :EFG004: EFG = 3.53678 *10**21 V / m**2 V20 TOT/SRF= 3.06294 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76839 0.00000 0.00000 -1.76839 0.00000 0.00000 0.00000 -1.76839 0.00000 0.00000 -1.76839 0.00000 0.00000 0.00000 3.53678 0.00000 0.00000 3.53678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 728.671 0.000 0.000 728.671 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 876.869 0.000 0.000 876.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3573524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3573524E-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 0.4214169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214169E-02 :DEN : DENSITY INTEGRALS = -19163.431147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63571 0.19858 -0.83428 v5,v5c,v5x -1.05182 -0.29154 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96949 -0.63490 v5,v5c,v5x 0.33459 0.96949 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485047 -3.3485047 -3.3444029 -3.3444029 -3.3391161 :EIG00006: -3.3382455 -1.9686533 -1.9684110 -1.9678975 -1.9678975 :EIG00011: -1.9678401 -1.9678401 -1.9676580 -1.9676381 -1.9668813 :EIG00016: -1.9668357 -1.7308732 -1.7142021 -0.7938634 -0.6957718 :EIG00021: -0.5446730 -0.5446730 -0.5183095 -0.5096055 -0.5096055 :EIG00026: -0.4252896 -0.2544662 -0.1729120 0.2469817 0.2821507 :EIG00031: 0.2865719 0.3043502 0.3043502 0.3370587 0.3370587 :EIG00036: 0.3427738 0.3916542 0.4127461 0.4127461 0.4139976 :EIG00041: 0.4139976 0.4889334 0.5267922 0.5283459 0.5550255 :EIG00046: 0.5550255 0.5692270 0.6798896 0.7538318 0.7538318 :EIG00051: 0.7580869 0.7837278 0.8341327 0.8351830 0.8365988 :EIG00056: 0.8486985 0.8486985 0.8576518 0.8576518 0.8595072 :EIG00061: 0.8626770 0.8674051 0.8674051 0.8747474 0.8833403 :EIG00066: 0.8833403 0.9006439 0.9364236 0.9635547 0.9932743 :EIG00071: 1.0111566 1.0593586 1.0801081 1.0869939 1.0869939 :EIG00076: 1.1079397 1.1079397 1.1830922 1.2508982 1.2508982 :EIG00081: 1.2674669 1.3573888 1.4377559 1.4617556 1.4617556 :EIG00086: 1.5263106 1.5314210 1.5703726 1.5761400 1.5761400 :EIG00091: 1.6789393 1.6789393 1.6921258 1.7607057 1.8687683 :EIG00096: 1.9084194 1.9084194 1.9482477 1.9675522 1.9675522 :EIG00101: 1.9688027 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369266 0.421862 2.00000000 :BAN00039: 39 0.378140 0.438704 2.00000000 :BAN00040: 40 0.401669 0.440483 2.00000000 :BAN00041: 41 0.413998 0.457359 2.00000000 :BAN00042: 42 0.439756 0.493299 2.00000000 :BAN00043: 43 0.450653 0.526795 2.00000000 :BAN00044: 44 0.460186 0.546085 1.98180535 :BAN00045: 45 0.493477 0.556608 1.93463142 :BAN00046: 46 0.495546 0.556608 1.90591116 :BAN00047: 47 0.514013 0.657249 0.09520109 :BAN00048: 48 0.517015 0.681728 0.08245098 :BAN00049: 49 0.592457 0.753832 0.00000000 :BAN00050: 50 0.592928 0.753832 0.00000000 :BAN00051: 51 0.743383 0.835874 0.00000000 :BAN00052: 52 0.783728 0.837242 0.00000000 :BAN00053: 53 0.822561 0.842594 0.00000000 Energy to separate low and high energystates: 0.16760 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03969 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4244 6.1906 0.0261 2.1188 4.3056 0.0000 1.2922 1.2734 1.1682 2.4568 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3055 0.0725 -0.2227 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: 0.3077 0.3808 0.3621 0.3958 6.1181 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934275 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603910.0174 0.0102 0.5401 1.0638 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1958 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3915 1.5911 0.3954 0.0566 0.4676 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.800598 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421542 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4813 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 -0.6977 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3258 0.3053 0.0153 0.3526 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.217299 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2739 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.512339 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.851901940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2378719396 = 26.1865899342 sum_i Sigma_oo(i)*n(i)/2= 81.999231176 *n/2= 81.9626971663 :EORB -0.694536558824 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244841797 Ry :2S 001: 2S -59.168418188 Ry :2PP001: 2P* -50.870696768 Ry :2P 001: 2P -49.953268351 Ry :3S 001: 3S -5.837552837 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 573.319 0.000 0.000 -573.319 :1S 002: 1S -860.072884374 Ry :2S 002: 2S -108.205206283 Ry :2PP002: 2P* -96.561778807 Ry :2P 002: 2P -93.874492086 Ry :3S 002: 3S -12.961861538 Ry :3PP002: 3P* -9.050818029 Ry :3P 002: 3P -8.681763258 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544897553 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 755.853 0.000 0.000 -755.853 :1S 004: 1S -2844.674720509 Ry :2S 004: 2S -451.658936738 Ry :2PP004: 2P* -425.873234247 Ry :2P 004: 2P -395.507885144 Ry :3S 004: 3S -95.663833742 Ry :3PP004: 3P* -84.797872030 Ry :3P 004: 3P -78.879388741 Ry :3DD004: 3D* -59.857545019 Ry :3D 004: 3D -58.591387160 Ry :4S 004: 4S -18.369818993 Ry :4PP004: 4P* -14.373013535 Ry :4P 004: 4P -13.115256859 Ry :4DD004: 4D* -6.566849640 Ry :4D 004: 4D -6.348736449 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869173 0.000000 14883.130953 14889.000125 :RTO002: 2 39.239338 0.000000 34991.575026 35030.814364 :RTO003: 3 15.200996 0.000000 304.049987 319.250983 :RTO004: 4 321.192726 0.000000 350518.794625 350839.987351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4184437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215418 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267906 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002054 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002259 :DIS : CHARGE DISTANCE ( 0.0007151 for atom 1 spin 1) 0.0004071 :BIG check (qbig,qrms,qtot) 0.238D-03 0.323D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10668 DISTAN 0.0002654 :CHARG: CLM CHARGE TOTAL 7.36650 DISTAN 0.0002668 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.4620 Expected 0.3341 Next 0.9735 All 0.3103 :INFO : Bounds 0.102D+00 0.200D+00 0.103D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.451 RED 0.462 PRED 0.334 NEXT 0.973 :INFO : DMIXM and Projections 0.102D+00 0.973D+00 :DIRP : |BROYD|= 0.526D-03 |PRATT|= 0.465D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.123D-02 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.472205 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.352 0.000 0.000 155.352 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.016 0.000 0.000 121.016 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.352 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.016 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.352000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.016000000 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 = 0.55067E+00 :EFG001: EFG = 0.92156 *10**21 V / m**2 V20 TOT/SRF= 0.79810 -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 -0.46078 0.00000 0.00000 -0.46078 0.00000 0.00000 0.00000 -0.46078 0.00000 0.00000 -0.46078 0.00000 0.00000 0.00000 0.92156 0.00000 0.00000 0.92156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34443E+00 :EFG002: EFG = -1.80538 *10**21 V / m**2 V20 TOT/SRF= -1.56350 -0.02124 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90269 0.00000 0.00000 0.90269 0.00000 0.00000 0.00000 0.90269 0.00000 0.00000 0.90269 0.00000 0.00000 0.00000 -1.80538 0.00000 0.00000 -1.80538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63964E+00 :EFG003: EFG = 1.08890 *10**21 V / m**2 V20 TOT/SRF= 0.94301 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54445 0.00000 0.00000 -0.54445 0.00000 0.00000 0.00000 -0.54445 0.00000 0.00000 -0.54445 0.00000 0.00000 0.00000 1.08890 0.00000 0.00000 1.08890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90387E-01 :EFG004: EFG = 3.53560 *10**21 V / m**2 V20 TOT/SRF= 3.06192 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76780 0.00000 0.00000 -1.76780 0.00000 0.00000 0.00000 -1.76780 0.00000 0.00000 -1.76780 0.00000 0.00000 0.00000 3.53560 0.00000 0.00000 3.53560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 730.519 0.000 0.000 730.519 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 876.241 0.000 0.000 876.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3574204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3574204E-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 0.4214297E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214297E-02 :DEN : DENSITY INTEGRALS = -19163.429824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19863 -0.83429 v5,v5c,v5x -1.05188 -0.29160 -0.76028 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96949 -0.63490 v5,v5c,v5x 0.33459 0.96949 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485475 -3.3485475 -3.3444457 -3.3444457 -3.3391466 :EIG00006: -3.3382759 -1.9686648 -1.9684224 -1.9679076 -1.9679076 :EIG00011: -1.9678502 -1.9678502 -1.9676695 -1.9676496 -1.9668909 :EIG00016: -1.9668453 -1.7308537 -1.7141838 -0.7938187 -0.6957146 :EIG00021: -0.5446491 -0.5446491 -0.5182924 -0.5095838 -0.5095838 :EIG00026: -0.4252659 -0.2544982 -0.1729403 0.2470035 0.2821296 :EIG00031: 0.2866204 0.3043944 0.3043944 0.3370320 0.3370320 :EIG00036: 0.3427610 0.3916047 0.4127125 0.4127125 0.4140410 :EIG00041: 0.4140410 0.4889051 0.5267486 0.5283269 0.5549910 :EIG00046: 0.5549910 0.5691798 0.6798905 0.7538119 0.7538119 :EIG00051: 0.7580901 0.7837357 0.8341034 0.8352020 0.8365897 :EIG00056: 0.8487122 0.8487122 0.8576620 0.8576620 0.8595181 :EIG00061: 0.8626810 0.8674146 0.8674146 0.8747601 0.8833533 :EIG00066: 0.8833533 0.9006658 0.9364284 0.9635730 0.9932794 :EIG00071: 1.0111806 1.0593521 1.0801236 1.0869915 1.0869915 :EIG00076: 1.1079472 1.1079472 1.1831050 1.2509014 1.2509014 :EIG00081: 1.2674779 1.3573822 1.4377477 1.4617545 1.4617545 :EIG00086: 1.5262797 1.5314320 1.5703472 1.5761273 1.5761273 :EIG00091: 1.6789547 1.6789547 1.6920968 1.7607025 1.8687641 :EIG00096: 1.9084080 1.9084080 1.9482570 1.9675542 1.9675542 :EIG00101: 1.9688067 1.9910208 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369251 0.421907 2.00000000 :BAN00039: 39 0.378150 0.438672 2.00000000 :BAN00040: 40 0.401713 0.440447 2.00000000 :BAN00041: 41 0.414041 0.457315 2.00000000 :BAN00042: 42 0.439720 0.493271 2.00000000 :BAN00043: 43 0.450632 0.526751 2.00000000 :BAN00044: 44 0.460173 0.546072 1.98179483 :BAN00045: 45 0.493437 0.556575 1.93466488 :BAN00046: 46 0.495511 0.556575 1.90588460 :BAN00047: 47 0.513981 0.657232 0.09520772 :BAN00048: 48 0.516981 0.681724 0.08244797 :BAN00049: 49 0.592418 0.753812 0.00000000 :BAN00050: 50 0.592889 0.753812 0.00000000 :BAN00051: 51 0.743365 0.835887 0.00000000 :BAN00052: 52 0.783736 0.837258 0.00000000 :BAN00053: 53 0.822569 0.842609 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03967 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4243 6.1907 0.0261 2.1188 4.3056 0.0000 1.2912 1.2682 1.1710 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3056 0.0725 -0.2227 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: 0.3077 0.3809 0.3621 0.3958 6.1182 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.847234 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5915 0.3954 0.0565 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.816342 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421444 :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 3.0151 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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3053 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216343 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3277 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.519157 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849964263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244886189 Ry :2S 001: 2S -59.168449558 Ry :2PP001: 2P* -50.870729352 Ry :2P 001: 2P -49.953300838 Ry :3S 001: 3S -5.837590687 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 574.474 0.000 0.000 -574.474 :1S 002: 1S -860.072847473 Ry :2S 002: 2S -108.205179812 Ry :2PP002: 2P* -96.561750112 Ry :2P 002: 2P -93.874463688 Ry :3S 002: 3S -12.961870242 Ry :3PP002: 3P* -9.050827033 Ry :3P 002: 3P -8.681772922 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544824907 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 755.377 0.000 0.000 -755.377 :1S 004: 1S -2844.674750129 Ry :2S 004: 2S -451.658960362 Ry :2PP004: 2P* -425.873259197 Ry :2P 004: 2P -395.507909627 Ry :3S 004: 3S -95.663845346 Ry :3PP004: 3P* -84.797884240 Ry :3P 004: 3P -78.879400309 Ry :3DD004: 3D* -59.857558280 Ry :3D 004: 3D -58.591400197 Ry :4S 004: 4S -18.369816051 Ry :4PP004: 4P* -14.373010086 Ry :4P 004: 4P -13.115252651 Ry :4DD004: 4D* -6.566844049 Ry :4D 004: 4D -6.348730612 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869858 0.000000 14883.130617 14889.000475 :RTO002: 2 39.241866 0.000000 34991.574117 35030.815983 :RTO003: 3 15.200897 0.000000 304.049977 319.250873 :RTO004: 4 321.194121 0.000000 350518.797173 350839.991293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002066 :DIS : CHARGE DISTANCE ( 0.0014640 for atom 1 spin 1) 0.0005304 :BIG check (qbig,qrms,qtot) 0.488D-03 0.538D-03 0.530D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10656 DISTAN 0.0002874 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0004714 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 1.4655 Expected 0.9735 Next 0.5422 All 1.6881 :INFO : Bounds 0.602D-01 0.200D+00 0.184D+00 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.390 RED 1.466 PRED 0.973 NEXT 0.542 :INFO : DMIXM and Projections 0.602D-01 0.542D+00 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.294D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.123D-02 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212931 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479093 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.864 0.000 0.000 120.864 partial forces TOTAL FORCE 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 0.000 120.864 partial forces TOTAL FORCE WITH 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 120.864000000 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 = 0.55067E+00 :EFG001: EFG = 0.91487 *10**21 V / m**2 V20 TOT/SRF= 0.79230 -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 -0.45743 0.00000 0.00000 -0.45743 0.00000 0.00000 0.00000 -0.45743 0.00000 0.00000 -0.45743 0.00000 0.00000 0.00000 0.91487 0.00000 0.00000 0.91487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34443E+00 :EFG002: EFG = -1.80810 *10**21 V / m**2 V20 TOT/SRF= -1.56586 -0.02125 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90405 0.00000 0.00000 0.90405 0.00000 0.00000 0.00000 0.90405 0.00000 0.00000 0.90405 0.00000 0.00000 0.00000 -1.80810 0.00000 0.00000 -1.80810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63964E+00 :EFG003: EFG = 1.08885 *10**21 V / m**2 V20 TOT/SRF= 0.94297 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54443 0.00000 0.00000 -0.54443 0.00000 0.00000 0.00000 -0.54443 0.00000 0.00000 -0.54443 0.00000 0.00000 0.00000 1.08885 0.00000 0.00000 1.08885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90386E-01 :EFG004: EFG = 3.53697 *10**21 V / m**2 V20 TOT/SRF= 3.06310 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76848 0.00000 0.00000 -1.76848 0.00000 0.00000 0.00000 -1.76848 0.00000 0.00000 -1.76848 0.00000 0.00000 0.00000 3.53697 0.00000 0.00000 3.53697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 730.993 0.000 0.000 730.993 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 877.111 0.000 0.000 877.111 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572576E-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 0.4214277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214277E-02 :DEN : DENSITY INTEGRALS = -19163.431106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19862 -0.83429 v5,v5c,v5x -1.05189 -0.29161 -0.76028 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96949 -0.63490 v5,v5c,v5x 0.33459 0.96949 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485325 -3.3485325 -3.3444306 -3.3444306 -3.3391089 :EIG00006: -3.3382382 -1.9686538 -1.9684114 -1.9678957 -1.9678957 :EIG00011: -1.9678382 -1.9678382 -1.9676585 -1.9676386 -1.9668785 :EIG00016: -1.9668328 -1.7308556 -1.7141854 -0.7938259 -0.6957256 :EIG00021: -0.5446511 -0.5446511 -0.5182936 -0.5095853 -0.5095853 :EIG00026: -0.4252699 -0.2544983 -0.1729371 0.2469997 0.2821370 :EIG00031: 0.2866128 0.3043870 0.3043870 0.3370419 0.3370419 :EIG00036: 0.3427596 0.3916114 0.4127197 0.4127197 0.4140340 :EIG00041: 0.4140340 0.4889273 0.5267544 0.5283466 0.5550056 :EIG00046: 0.5550056 0.5691915 0.6798929 0.7538244 0.7538244 :EIG00051: 0.7580953 0.7837359 0.8341049 0.8351979 0.8365895 :EIG00056: 0.8487089 0.8487089 0.8576599 0.8576599 0.8595163 :EIG00061: 0.8626803 0.8674121 0.8674121 0.8747577 0.8833498 :EIG00066: 0.8833498 0.9006663 0.9364268 0.9635722 0.9932782 :EIG00071: 1.0111797 1.0593533 1.0801244 1.0869901 1.0869901 :EIG00076: 1.1079448 1.1079448 1.1831054 1.2509015 1.2509015 :EIG00081: 1.2674772 1.3573810 1.4377517 1.4617548 1.4617548 :EIG00086: 1.5262840 1.5314330 1.5703486 1.5761288 1.5761288 :EIG00091: 1.6789545 1.6789545 1.6920946 1.7607042 1.8687623 :EIG00096: 1.9084086 1.9084086 1.9482592 1.9675554 1.9675554 :EIG00101: 1.9688058 1.9910200 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369255 0.421899 2.00000000 :BAN00039: 39 0.378147 0.438688 2.00000000 :BAN00040: 40 0.401704 0.440462 2.00000000 :BAN00041: 41 0.414034 0.457328 2.00000000 :BAN00042: 42 0.439732 0.493293 2.00000000 :BAN00043: 43 0.450646 0.526757 2.00000000 :BAN00044: 44 0.460185 0.546088 1.98178460 :BAN00045: 45 0.493447 0.556589 1.93465221 :BAN00046: 46 0.495527 0.556589 1.90585948 :BAN00047: 47 0.513986 0.657242 0.09522467 :BAN00048: 48 0.516994 0.681728 0.08247904 :BAN00049: 49 0.592434 0.753824 0.00000000 :BAN00050: 50 0.592905 0.753824 0.00000000 :BAN00051: 51 0.743377 0.835885 0.00000000 :BAN00052: 52 0.783736 0.837255 0.00000000 :BAN00053: 53 0.822569 0.842606 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4243 6.1906 0.0261 2.1188 4.3056 0.0000 1.2912 1.2683 1.1710 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3056 0.0725 -0.2227 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: 0.3077 0.3809 0.3621 0.3958 6.1181 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.854763 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604410.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5915 0.3954 0.0565 0.4678 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.816425 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421479 :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 3.0151 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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3053 0.0153 0.3522 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216224 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3277 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.519803 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849370098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244826927 Ry :2S 001: 2S -59.168400567 Ry :2PP001: 2P* -50.870678872 Ry :2P 001: 2P -49.953250497 Ry :3S 001: 3S -5.837566560 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 574.747 0.000 0.000 -574.747 :1S 002: 1S -860.072828741 Ry :2S 002: 2S -108.205163317 Ry :2PP002: 2P* -96.561733257 Ry :2P 002: 2P -93.874446881 Ry :3S 002: 3S -12.961857944 Ry :3PP002: 3P* -9.050814812 Ry :3P 002: 3P -8.681760794 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544847149 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 756.163 0.000 0.000 -756.163 :1S 004: 1S -2844.674766797 Ry :2S 004: 2S -451.658974915 Ry :2PP004: 2P* -425.873274220 Ry :2P 004: 2P -395.507924485 Ry :3S 004: 3S -95.663855660 Ry :3PP004: 3P* -84.797894766 Ry :3P 004: 3P -78.879410613 Ry :3DD004: 3D* -59.857569176 Ry :3D 004: 3D -58.591411015 Ry :4S 004: 4S -18.369821589 Ry :4PP004: 4P* -14.373015480 Ry :4P 004: 4P -13.115257820 Ry :4DD004: 4D* -6.566848840 Ry :4D 004: 4D -6.348735333 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869896 0.000000 14883.130025 14888.999921 :RTO002: 2 39.241759 0.000000 34991.573967 35030.815726 :RTO003: 3 15.200945 0.000000 304.049989 319.250934 :RTO004: 4 321.194172 0.000000 350518.797867 350839.992040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4176457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214786 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212931 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001445 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001974 :DIS : CHARGE DISTANCE ( 0.0013342 for atom 1 spin 1) 0.0005026 :BIG check (qbig,qrms,qtot) 0.445D-03 0.494D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10650 DISTAN 0.0002642 :CHARG: CLM CHARGE TOTAL 7.36650 DISTAN 0.0004124 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.8972 Expected 0.5422 Next 0.4695 All 0.8774 :INFO : Bounds 0.686D-01 0.200D+00 0.213D+00 0.686D-01 :DIRM : MEMORY 8/8 RESCALE 4.321 RED 0.897 PRED 0.542 NEXT 0.470 :INFO : DMIXM and Projections 0.686D-01 0.470D+00 :DIRP : |BROYD|= 0.355D-02 |PRATT|= 0.304D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.152D-01 |PRATT|= 0.122D-02 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268829 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212854 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.246 0.000 0.000 156.246 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.948 0.000 0.000 120.948 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.246 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.948 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.246000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.948000000 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 = 0.55051E+00 :EFG001: EFG = 0.86233 *10**21 V / m**2 V20 TOT/SRF= 0.74680 -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 -0.43116 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 0.86233 0.00000 0.00000 0.86233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.83065 *10**21 V / m**2 V20 TOT/SRF= -1.58539 -0.02133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91532 0.00000 0.00000 0.91532 0.00000 0.00000 0.00000 0.91532 0.00000 0.00000 0.91532 0.00000 0.00000 0.00000 -1.83065 0.00000 0.00000 -1.83065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.08868 *10**21 V / m**2 V20 TOT/SRF= 0.94283 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54434 0.00000 0.00000 -0.54434 0.00000 0.00000 0.00000 -0.54434 0.00000 0.00000 -0.54434 0.00000 0.00000 0.00000 1.08868 0.00000 0.00000 1.08868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90434E-01 :EFG004: EFG = 3.54916 *10**21 V / m**2 V20 TOT/SRF= 3.07367 0.01238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77458 0.00000 0.00000 -1.77458 0.00000 0.00000 0.00000 -1.77458 0.00000 0.00000 -1.77458 0.00000 0.00000 0.00000 3.54916 0.00000 0.00000 3.54916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.250 0.000 0.000 737.250 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.501 0.000 0.000 882.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214321E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214321E-02 :DEN : DENSITY INTEGRALS = -19163.438634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19867 -0.29183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63562 0.19867 -0.83429 v5,v5c,v5x -1.05210 -0.29183 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33459 0.96947 -0.63488 v5,v5c,v5x 0.33459 0.96947 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485506 -3.3485506 -3.3444480 -3.3444480 -3.3389425 :EIG00006: -3.3380715 -1.9685685 -1.9683261 -1.9678000 -1.9678000 :EIG00011: -1.9677425 -1.9677425 -1.9675726 -1.9675527 -1.9667787 :EIG00016: -1.9667330 -1.7308251 -1.7141550 -0.7937825 -0.6956835 :EIG00021: -0.5446141 -0.5446141 -0.5182639 -0.5095487 -0.5095487 :EIG00026: -0.4252469 -0.2545505 -0.1729545 0.2470169 0.2821448 :EIG00031: 0.2866605 0.3044273 0.3044273 0.3370477 0.3370477 :EIG00036: 0.3427130 0.3915348 0.4127000 0.4127000 0.4140729 :EIG00041: 0.4140729 0.4889951 0.5266685 0.5284243 0.5550194 :EIG00046: 0.5550194 0.5691488 0.6799158 0.7538689 0.7538689 :EIG00051: 0.7581359 0.7837572 0.8340423 0.8352132 0.8365745 :EIG00056: 0.8487206 0.8487206 0.8576736 0.8576736 0.8595342 :EIG00061: 0.8626902 0.8674215 0.8674215 0.8747745 0.8833590 :EIG00066: 0.8833590 0.9007174 0.9364283 0.9636064 0.9932824 :EIG00071: 1.0112242 1.0593432 1.0801645 1.0869781 1.0869781 :EIG00076: 1.1079458 1.1079458 1.1831353 1.2509138 1.2509138 :EIG00081: 1.2674938 1.3573560 1.4377672 1.4617576 1.4617576 :EIG00086: 1.5262535 1.5314666 1.5703154 1.5761106 1.5761106 :EIG00091: 1.6789885 1.6789885 1.6920158 1.7607064 1.8687390 :EIG00096: 1.9083906 1.9083906 1.9482918 1.9675721 1.9675721 :EIG00101: 1.9688087 1.9910287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369243 0.421933 2.00000000 :BAN00039: 39 0.378141 0.438715 2.00000000 :BAN00040: 40 0.401735 0.440466 2.00000000 :BAN00041: 41 0.414073 0.457300 2.00000000 :BAN00042: 42 0.439720 0.493363 2.00000000 :BAN00043: 43 0.450686 0.526671 2.00000000 :BAN00044: 44 0.460235 0.546159 1.98169358 :BAN00045: 45 0.493402 0.556600 1.93464564 :BAN00046: 46 0.495545 0.556600 1.90562157 :BAN00047: 47 0.513929 0.657265 0.09535924 :BAN00048: 48 0.516991 0.681744 0.08267997 :BAN00049: 49 0.592440 0.753869 0.00000000 :BAN00050: 50 0.592911 0.753869 0.00000000 :BAN00051: 51 0.743423 0.835901 0.00000000 :BAN00052: 52 0.783757 0.837270 0.00000000 :BAN00053: 53 0.822589 0.842621 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1903 0.0261 2.1188 4.3056 0.0000 1.2907 1.2690 1.1712 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3055 0.0725 -0.2227 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: 0.3077 0.3809 0.3621 0.3958 6.1178 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.913450 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0565 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.812006 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421488 :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 3.0151 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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.215847 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 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2739 0.3277 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.526657 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846178064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244552646 Ry :2S 001: 2S -59.168171047 Ry :2PP001: 2P* -50.870441929 Ry :2P 001: 2P -49.953014278 Ry :3S 001: 3S -5.837511397 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 578.439 0.000 0.000 -578.439 :1S 002: 1S -860.072617433 Ry :2S 002: 2S -108.204984943 Ry :2PP002: 2P* -96.561549012 Ry :2P 002: 2P -93.874263423 Ry :3S 002: 3S -12.961757334 Ry :3PP002: 3P* -9.050715274 Ry :3P 002: 3P -8.681662850 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544840706 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.190 0.000 0.000 -761.190 :1S 004: 1S -2844.674916177 Ry :2S 004: 2S -451.659100291 Ry :2PP004: 2P* -425.873404938 Ry :2P 004: 2P -395.508053323 Ry :3S 004: 3S -95.663932624 Ry :3PP004: 3P* -84.797974156 Ry :3P 004: 3P -78.879487447 Ry :3DD004: 3D* -59.857652806 Ry :3D 004: 3D -58.591493751 Ry :4S 004: 4S -18.369842468 Ry :4PP004: 4P* -14.373034578 Ry :4P 004: 4P -13.115274167 Ry :4DD004: 4D* -6.566860426 Ry :4D 004: 4D -6.348746065 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870707 0.000000 14883.125566 14888.996273 :RTO002: 2 39.241247 0.000000 34991.571659 35030.812906 :RTO003: 3 15.201034 0.000000 304.050035 319.251070 :RTO004: 4 321.195440 0.000000 350518.806645 350840.002086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214881 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268829 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212854 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966834 :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 = 0.0001631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001731 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001157 :DIS : CHARGE DISTANCE ( 0.0006332 for atom 1 spin 1) 0.0002713 :BIG check (qbig,qrms,qtot) 0.211D-03 0.243D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10587 DISTAN 0.0001154 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0001821 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.4391 Expected 0.4695 Next 0.8002 All 0.4412 :INFO : Bounds 0.137D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.439 PRED 0.470 NEXT 0.800 :INFO : DMIXM and Projections 0.125D+00 0.800D+00 :DIRP : |BROYD|= 0.546D-03 |PRATT|= 0.238D-03 ANGLE= 56.5 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.983D-03 ANGLE= 79.7 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213177 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479020 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.811 0.000 0.000 158.811 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.311 0.000 0.000 121.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.811 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.811000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.311000000 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 = 0.55043E+00 :EFG001: EFG = 0.85160 *10**21 V / m**2 V20 TOT/SRF= 0.73750 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42580 0.00000 0.00000 -0.42580 0.00000 0.00000 0.00000 -0.42580 0.00000 0.00000 -0.42580 0.00000 0.00000 0.00000 0.85160 0.00000 0.00000 0.85160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83705 *10**21 V / m**2 V20 TOT/SRF= -1.59093 -0.02141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91852 0.00000 0.00000 0.91852 0.00000 0.00000 0.00000 0.91852 0.00000 0.00000 0.91852 0.00000 0.00000 0.00000 -1.83705 0.00000 0.00000 -1.83705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63975E+00 :EFG003: EFG = 1.08798 *10**21 V / m**2 V20 TOT/SRF= 0.94222 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54399 0.00000 0.00000 -0.54399 0.00000 0.00000 0.00000 -0.54399 0.00000 0.00000 -0.54399 0.00000 0.00000 0.00000 1.08798 0.00000 0.00000 1.08798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90457E-01 :EFG004: EFG = 3.54793 *10**21 V / m**2 V20 TOT/SRF= 3.07260 0.01239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77396 0.00000 0.00000 -1.77396 0.00000 0.00000 0.00000 -1.77396 0.00000 0.00000 -1.77396 0.00000 0.00000 0.00000 3.54793 0.00000 0.00000 3.54793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.936 0.000 0.000 739.936 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 882.949 0.000 0.000 882.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036467E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036467E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654417E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654417E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214444E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214444E-02 :DEN : DENSITY INTEGRALS = -19163.440608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19873 -0.29192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63556 0.19873 -0.83429 v5,v5c,v5x -1.05217 -0.29192 -0.76025 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33458 0.96945 -0.63487 v5,v5c,v5x 0.33458 0.96945 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485665 -3.3485665 -3.3444638 -3.3444638 -3.3389086 :EIG00006: -3.3380375 -1.9685269 -1.9682845 -1.9677534 -1.9677534 :EIG00011: -1.9676960 -1.9676960 -1.9675310 -1.9675111 -1.9667303 :EIG00016: -1.9666846 -1.7308127 -1.7141444 -0.7937281 -0.6956115 :EIG00021: -0.5445955 -0.5445955 -0.5182512 -0.5095334 -0.5095334 :EIG00026: -0.4252227 -0.2545760 -0.1729680 0.2470489 0.2821410 :EIG00031: 0.2867202 0.3044810 0.3044810 0.3370400 0.3370400 :EIG00036: 0.3427053 0.3914959 0.4126812 0.4126812 0.4141305 :EIG00041: 0.4141305 0.4890004 0.5266357 0.5284384 0.5550091 :EIG00046: 0.5550091 0.5691209 0.6799287 0.7538738 0.7538738 :EIG00051: 0.7581413 0.7837584 0.8340155 0.8352214 0.8365655 :EIG00056: 0.8487210 0.8487210 0.8576730 0.8576730 0.8595328 :EIG00061: 0.8626855 0.8674187 0.8674187 0.8747793 0.8833585 :EIG00066: 0.8833585 0.9007381 0.9364249 0.9636253 0.9932823 :EIG00071: 1.0112459 1.0593366 1.0801909 1.0869750 1.0869750 :EIG00076: 1.1079498 1.1079498 1.1831581 1.2509222 1.2509222 :EIG00081: 1.2675062 1.3573463 1.4377719 1.4617592 1.4617592 :EIG00086: 1.5262269 1.5314833 1.5702884 1.5760970 1.5760970 :EIG00091: 1.6790136 1.6790136 1.6919800 1.7607013 1.8687315 :EIG00096: 1.9083753 1.9083753 1.9483017 1.9675824 1.9675824 :EIG00101: 1.9688110 1.9910386 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369241 0.421915 2.00000000 :BAN00039: 39 0.378161 0.438709 2.00000000 :BAN00040: 40 0.401791 0.440451 2.00000000 :BAN00041: 41 0.414131 0.457276 2.00000000 :BAN00042: 42 0.439702 0.493369 2.00000000 :BAN00043: 43 0.450693 0.526638 2.00000000 :BAN00044: 44 0.460251 0.546177 1.98166426 :BAN00045: 45 0.493379 0.556590 1.93466267 :BAN00046: 46 0.495539 0.556590 1.90554469 :BAN00047: 47 0.513904 0.657268 0.09539944 :BAN00048: 48 0.516978 0.681754 0.08272893 :BAN00049: 49 0.592428 0.753874 0.00000000 :BAN00050: 50 0.592899 0.753874 0.00000000 :BAN00051: 51 0.743428 0.835905 0.00000000 :BAN00052: 52 0.783758 0.837274 0.00000000 :BAN00053: 53 0.822590 0.842626 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1903 0.0261 2.1188 4.3057 0.0000 1.2906 1.2692 1.1713 2.4592 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1178 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.928628 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.809009 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3522 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216137 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.528512 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844487988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244542085 Ry :2S 001: 2S -59.168142182 Ry :2PP001: 2P* -50.870414935 Ry :2P 001: 2P -49.952987137 Ry :3S 001: 3S -5.837506760 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.015 0.000 0.000 -580.015 :1S 002: 1S -860.072502588 Ry :2S 002: 2S -108.204888789 Ry :2PP002: 2P* -96.561449406 Ry :2P 002: 2P -93.874164277 Ry :3S 002: 3S -12.961708103 Ry :3PP002: 3P* -9.050666611 Ry :3P 002: 3P -8.681615124 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544740933 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.743 0.000 0.000 -761.743 :1S 004: 1S -2844.674989498 Ry :2S 004: 2S -451.659163591 Ry :2PP004: 2P* -425.873470466 Ry :2P 004: 2P -395.508118066 Ry :3S 004: 3S -95.663975524 Ry :3PP004: 3P* -84.798018086 Ry :3P 004: 3P -78.879530276 Ry :3DD004: 3D* -59.857698530 Ry :3D 004: 3D -58.591539094 Ry :4S 004: 4S -18.369859844 Ry :4PP004: 4P* -14.373051037 Ry :4P 004: 4P -13.115289267 Ry :4DD004: 4D* -6.566873034 Ry :4D 004: 4D -6.348758233 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871039 0.000000 14883.124846 14888.995885 :RTO002: 2 39.240967 0.000000 34991.570265 35030.811231 :RTO003: 3 15.200873 0.000000 304.050013 319.250886 :RTO004: 4 321.196954 0.000000 350518.810639 350840.007592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :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= 12.4264316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213177 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0004535 for atom 1 spin 1) 0.0001486 :BIG check (qbig,qrms,qtot) 0.151D-03 0.163D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10581 DISTAN 0.0000899 :CHARG: CLM CHARGE TOTAL 7.36648 DISTAN 0.0001769 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.8808 Expected 0.8002 Next 0.4955 All 0.9616 :INFO : Bounds 0.130D+00 0.200D+00 0.202D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 0.881 PRED 0.800 NEXT 0.495 :INFO : DMIXM and Projections 0.130D+00 0.495D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.193D-03 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.426D-02 |PRATT|= 0.983D-03 ANGLE= 17.5 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4262647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213373 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.921 0.000 0.000 159.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.206 0.000 0.000 121.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.206 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.206000000 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 = 0.55041E+00 :EFG001: EFG = 0.85685 *10**21 V / m**2 V20 TOT/SRF= 0.74205 -0.03462 V22 TOT/SRF= 0.00000 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 0.85685 0.00000 0.00000 0.85685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83783 *10**21 V / m**2 V20 TOT/SRF= -1.59160 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91891 0.00000 0.00000 0.91891 0.00000 0.00000 0.00000 0.91891 0.00000 0.00000 0.91891 0.00000 0.00000 0.00000 -1.83783 0.00000 0.00000 -1.83783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63977E+00 :EFG003: EFG = 1.08702 *10**21 V / m**2 V20 TOT/SRF= 0.94139 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54351 0.00000 0.00000 -0.54351 0.00000 0.00000 0.00000 -0.54351 0.00000 0.00000 -0.54351 0.00000 0.00000 0.00000 1.08702 0.00000 0.00000 1.08702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90459E-01 :EFG004: EFG = 3.54133 *10**21 V / m**2 V20 TOT/SRF= 3.06688 0.01238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77066 0.00000 0.00000 -1.77066 0.00000 0.00000 0.00000 -1.77066 0.00000 0.00000 -1.77066 0.00000 0.00000 0.00000 3.54133 0.00000 0.00000 3.54133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.064 0.000 0.000 741.064 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 882.489 0.000 0.000 882.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214546E-02 :DEN : DENSITY INTEGRALS = -19163.440661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19876 -0.29192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63553 0.19876 -0.83429 v5,v5c,v5x -1.05217 -0.29192 -0.76024 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485504 -3.3485504 -3.3444475 -3.3444475 -3.3388905 :EIG00006: -3.3380194 -1.9684907 -1.9682482 -1.9677138 -1.9677138 :EIG00011: -1.9676564 -1.9676564 -1.9674950 -1.9674751 -1.9666897 :EIG00016: -1.9666439 -1.7308184 -1.7141513 -0.7937051 -0.6955766 :EIG00021: -0.5445977 -0.5445977 -0.5182539 -0.5095381 -0.5095381 :EIG00026: -0.4252159 -0.2545777 -0.1729668 0.2470685 0.2821485 :EIG00031: 0.2867461 0.3045047 0.3045047 0.3370448 0.3370448 :EIG00036: 0.3427179 0.3915002 0.4126816 0.4126816 0.4141590 :EIG00041: 0.4141590 0.4890105 0.5266537 0.5284507 0.5550150 :EIG00046: 0.5550150 0.5691288 0.6799373 0.7538787 0.7538787 :EIG00051: 0.7581353 0.7837476 0.8340199 0.8352132 0.8365626 :EIG00056: 0.8487068 0.8487068 0.8576591 0.8576591 0.8595162 :EIG00061: 0.8626717 0.8674037 0.8674037 0.8747701 0.8833437 :EIG00066: 0.8833437 0.9007368 0.9364149 0.9636286 0.9932756 :EIG00071: 1.0112464 1.0593361 1.0802027 1.0869751 1.0869751 :EIG00076: 1.1079486 1.1079486 1.1831706 1.2509253 1.2509253 :EIG00081: 1.2675089 1.3573470 1.4377796 1.4617615 1.4617615 :EIG00086: 1.5262167 1.5314883 1.5702752 1.5760928 1.5760928 :EIG00091: 1.6790243 1.6790243 1.6919758 1.7606981 1.8687314 :EIG00096: 1.9083667 1.9083667 1.9483011 1.9675887 1.9675887 :EIG00101: 1.9688102 1.9910425 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369253 0.421920 2.00000000 :BAN00039: 39 0.378181 0.438718 2.00000000 :BAN00040: 40 0.401819 0.440457 2.00000000 :BAN00041: 41 0.414159 0.457283 2.00000000 :BAN00042: 42 0.439708 0.493380 2.00000000 :BAN00043: 43 0.450706 0.526656 2.00000000 :BAN00044: 44 0.460266 0.546191 1.98165877 :BAN00045: 45 0.493394 0.556596 1.93466838 :BAN00046: 46 0.495551 0.556596 1.90553412 :BAN00047: 47 0.513913 0.657277 0.09540540 :BAN00048: 48 0.516989 0.681764 0.08273332 :BAN00049: 49 0.592436 0.753879 0.00000000 :BAN00050: 50 0.592908 0.753879 0.00000000 :BAN00051: 51 0.743432 0.835896 0.00000000 :BAN00052: 52 0.783748 0.837264 0.00000000 :BAN00053: 53 0.822577 0.842616 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1902 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4592 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0874 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1177 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.929063 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.807156 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216419 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499169 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3257 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.528501 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842970704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244615117 Ry :2S 001: 2S -59.168162550 Ry :2PP001: 2P* -50.870441996 Ry :2P 001: 2P -49.953013608 Ry :3S 001: 3S -5.837488690 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.705 0.000 0.000 -580.705 :1S 002: 1S -860.072414430 Ry :2S 002: 2S -108.204813594 Ry :2PP002: 2P* -96.561371745 Ry :2P 002: 2P -93.874086944 Ry :3S 002: 3S -12.961666984 Ry :3PP002: 3P* -9.050625854 Ry :3P 002: 3P -8.681575029 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544688553 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.433 0.000 0.000 -761.433 :1S 004: 1S -2844.675044176 Ry :2S 004: 2S -451.659213018 Ry :2PP004: 2P* -425.873521056 Ry :2P 004: 2P -395.508168247 Ry :3S 004: 3S -95.664014297 Ry :3PP004: 3P* -84.798057401 Ry :3P 004: 3P -78.879569006 Ry :3DD004: 3D* -59.857738780 Ry :3D 004: 3D -58.591579142 Ry :4S 004: 4S -18.369884507 Ry :4PP004: 4P* -14.373075145 Ry :4P 004: 4P -13.115312575 Ry :4DD004: 4D* -6.566894813 Ry :4D 004: 4D -6.348779749 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871061 0.000000 14883.125571 14888.996632 :RTO002: 2 39.240613 0.000000 34991.569312 35030.809925 :RTO003: 3 15.200774 0.000000 304.049999 319.250773 :RTO004: 4 321.198198 0.000000 350518.812988 350840.011186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212691 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4262647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213373 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000692 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0003010 for atom 1 spin 1) 0.0000998 :BIG check (qbig,qrms,qtot) 0.100D-03 0.110D-03 0.998D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10593 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000904 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.5345 Expected 0.4955 Next 0.4007 All 0.5125 :INFO : Bounds 0.254D+00 0.200D+00 0.250D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 0.534 PRED 0.495 NEXT 0.401 :INFO : DMIXM and Projections 0.200D+00 0.401D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.164D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.296D-02 |PRATT|= 0.775D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269674 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213188 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.359 0.000 0.000 160.359 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.056 0.000 0.000 121.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.359 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.056000000 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 = 0.55042E+00 :EFG001: EFG = 0.86262 *10**21 V / m**2 V20 TOT/SRF= 0.74705 -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 -0.43131 0.00000 0.00000 -0.43131 0.00000 0.00000 0.00000 -0.43131 0.00000 0.00000 -0.43131 0.00000 0.00000 0.00000 0.86262 0.00000 0.00000 0.86262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83853 *10**21 V / m**2 V20 TOT/SRF= -1.59222 -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 0.91927 0.00000 0.00000 0.91927 0.00000 0.00000 0.00000 0.91927 0.00000 0.00000 0.91927 0.00000 0.00000 0.00000 -1.83853 0.00000 0.00000 -1.83853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08676 *10**21 V / m**2 V20 TOT/SRF= 0.94116 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54338 0.00000 0.00000 -0.54338 0.00000 0.00000 0.00000 -0.54338 0.00000 0.00000 -0.54338 0.00000 0.00000 0.00000 1.08676 0.00000 0.00000 1.08676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90450E-01 :EFG004: EFG = 3.54000 *10**21 V / m**2 V20 TOT/SRF= 3.06573 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77000 0.00000 0.00000 -1.77000 0.00000 0.00000 0.00000 -1.77000 0.00000 0.00000 -1.77000 0.00000 0.00000 0.00000 3.54000 0.00000 0.00000 3.54000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.452 0.000 0.000 741.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.744 0.000 0.000 883.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214580E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214580E-02 :DEN : DENSITY INTEGRALS = -19163.437910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05215 -0.29189 -0.76026 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485390 -3.3485390 -3.3444362 -3.3444362 -3.3388855 :EIG00006: -3.3380144 -1.9684786 -1.9682362 -1.9676995 -1.9676995 :EIG00011: -1.9676421 -1.9676421 -1.9674830 -1.9674631 -1.9666745 :EIG00016: -1.9666288 -1.7308292 -1.7141615 -0.7937289 -0.6956094 :EIG00021: -0.5446098 -0.5446098 -0.5182608 -0.5095492 -0.5095492 :EIG00026: -0.4252291 -0.2545683 -0.1729580 0.2470576 0.2821604 :EIG00031: 0.2867200 0.3044808 0.3044808 0.3370516 0.3370516 :EIG00036: 0.3427228 0.3915142 0.4126899 0.4126899 0.4141333 :EIG00041: 0.4141333 0.4890207 0.5266723 0.5284600 0.5550250 :EIG00046: 0.5550250 0.5691405 0.6799386 0.7538829 0.7538829 :EIG00051: 0.7581332 0.7837409 0.8340304 0.8351980 0.8365648 :EIG00056: 0.8486928 0.8486928 0.8576484 0.8576484 0.8595050 :EIG00061: 0.8626648 0.8673923 0.8673923 0.8747586 0.8833289 :EIG00066: 0.8833289 0.9007284 0.9364059 0.9636210 0.9932676 :EIG00071: 1.0112358 1.0593394 1.0801979 1.0869756 1.0869756 :EIG00076: 1.1079432 1.1079432 1.1831657 1.2509220 1.2509220 :EIG00081: 1.2675018 1.3573518 1.4377873 1.4617645 1.4617645 :EIG00086: 1.5262205 1.5314855 1.5702796 1.5760972 1.5760972 :EIG00091: 1.6790166 1.6790166 1.6919886 1.7607014 1.8687318 :EIG00096: 1.9083688 1.9083688 1.9483005 1.9675879 1.9675879 :EIG00101: 1.9688080 1.9910354 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369261 0.421932 2.00000000 :BAN00039: 39 0.378174 0.438729 2.00000000 :BAN00040: 40 0.401793 0.440469 2.00000000 :BAN00041: 41 0.414133 0.457296 2.00000000 :BAN00042: 42 0.439719 0.493390 2.00000000 :BAN00043: 43 0.450714 0.526675 2.00000000 :BAN00044: 44 0.460270 0.546198 1.98166119 :BAN00045: 45 0.493410 0.556605 1.93466631 :BAN00046: 46 0.495562 0.556605 1.90554326 :BAN00047: 47 0.513927 0.657285 0.09540172 :BAN00048: 48 0.517001 0.681766 0.08272752 :BAN00049: 49 0.592447 0.753883 0.00000000 :BAN00050: 50 0.592918 0.753883 0.00000000 :BAN00051: 51 0.743436 0.835884 0.00000000 :BAN00052: 52 0.783741 0.837249 0.00000000 :BAN00053: 53 0.822569 0.842602 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03972 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1901 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4592 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2227 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: 0.3077 0.3809 0.3622 0.3958 6.1176 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.927067 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.806295 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216234 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499166 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.528890 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842882954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244708589 Ry :2S 001: 2S -59.168202128 Ry :2PP001: 2P* -50.870488485 Ry :2P 001: 2P -49.953059493 Ry :3S 001: 3S -5.837479917 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.065 0.000 0.000 -581.065 :1S 002: 1S -860.072386127 Ry :2S 002: 2S -108.204788638 Ry :2PP002: 2P* -96.561346070 Ry :2P 002: 2P -93.874061367 Ry :3S 002: 3S -12.961652936 Ry :3PP002: 3P* -9.050611881 Ry :3P 002: 3P -8.681561248 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544748679 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.566 0.000 0.000 -762.566 :1S 004: 1S -2844.675083078 Ry :2S 004: 2S -451.659247687 Ry :2PP004: 2P* -425.873556669 Ry :2P 004: 2P -395.508203528 Ry :3S 004: 3S -95.664040557 Ry :3PP004: 3P* -84.798084080 Ry :3P 004: 3P -78.879595253 Ry :3DD004: 3D* -59.857766188 Ry :3D 004: 3D -58.591606396 Ry :4S 004: 4S -18.369901826 Ry :4PP004: 4P* -14.373092209 Ry :4P 004: 4P -13.115329231 Ry :4DD004: 4D* -6.566910798 Ry :4D 004: 4D -6.348795606 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870915 0.000000 14883.126203 14888.997118 :RTO002: 2 39.240525 0.000000 34991.569295 35030.809820 :RTO003: 3 15.200887 0.000000 304.050030 319.250916 :RTO004: 4 321.198228 0.000000 350518.814979 350840.013207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213430 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269674 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213188 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0001659 for atom 1 spin 1) 0.0000577 :BIG check (qbig,qrms,qtot) 0.553D-04 0.602D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10581 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000427 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.5276 Expected 0.4007 Next 0.3251 All 0.4774 :INFO : Bounds 0.400D+00 0.200D+00 0.308D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 0.528 PRED 0.401 NEXT 0.325 :INFO : DMIXM and Projections 0.200D+00 0.325D+00 :DIRP : |BROYD|= 0.311D-03 |PRATT|= 0.934D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.886D-03 |PRATT|= 0.370D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213231 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.387 0.000 0.000 160.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.178 0.000 0.000 121.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.178000000 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 = 0.55042E+00 :EFG001: EFG = 0.86575 *10**21 V / m**2 V20 TOT/SRF= 0.74976 -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 -0.43288 0.00000 0.00000 -0.43288 0.00000 0.00000 0.00000 -0.43288 0.00000 0.00000 -0.43288 0.00000 0.00000 0.00000 0.86575 0.00000 0.00000 0.86575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83868 *10**21 V / m**2 V20 TOT/SRF= -1.59234 -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 0.91934 0.00000 0.00000 0.91934 0.00000 0.00000 0.00000 0.91934 0.00000 0.00000 0.91934 0.00000 0.00000 0.00000 -1.83868 0.00000 0.00000 -1.83868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08681 *10**21 V / m**2 V20 TOT/SRF= 0.94121 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54341 0.00000 0.00000 -0.54341 0.00000 0.00000 0.00000 -0.54341 0.00000 0.00000 -0.54341 0.00000 0.00000 0.00000 1.08681 0.00000 0.00000 1.08681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90451E-01 :EFG004: EFG = 3.54136 *10**21 V / m**2 V20 TOT/SRF= 3.06691 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77068 0.00000 0.00000 -1.77068 0.00000 0.00000 0.00000 -1.77068 0.00000 0.00000 -1.77068 0.00000 0.00000 0.00000 3.54136 0.00000 0.00000 3.54136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.479 0.000 0.000 741.479 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 884.141 0.000 0.000 884.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654542E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :DEN : DENSITY INTEGRALS = -19163.435851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485528 -3.3485528 -3.3444501 -3.3444501 -3.3389081 :EIG00006: -3.3380371 -1.9684933 -1.9682508 -1.9677134 -1.9677134 :EIG00011: -1.9676560 -1.9676560 -1.9674976 -1.9674777 -1.9666882 :EIG00016: -1.9666425 -1.7308276 -1.7141598 -0.7937259 -0.6956063 :EIG00021: -0.5446087 -0.5446087 -0.5182588 -0.5095481 -0.5095481 :EIG00026: -0.4252272 -0.2545700 -0.1729616 0.2470582 0.2821566 :EIG00031: 0.2867222 0.3044833 0.3044833 0.3370446 0.3370446 :EIG00036: 0.3427214 0.3915072 0.4126840 0.4126840 0.4141347 :EIG00041: 0.4141347 0.4890075 0.5266637 0.5284490 0.5550153 :EIG00046: 0.5550153 0.5691303 0.6799380 0.7538745 0.7538745 :EIG00051: 0.7581320 0.7837421 0.8340262 0.8351996 0.8365649 :EIG00056: 0.8486943 0.8486943 0.8576507 0.8576507 0.8595073 :EIG00061: 0.8626670 0.8673947 0.8673947 0.8747603 0.8833303 :EIG00066: 0.8833303 0.9007293 0.9364066 0.9636215 0.9932678 :EIG00071: 1.0112362 1.0593398 1.0801977 1.0869767 1.0869767 :EIG00076: 1.1079445 1.1079445 1.1831640 1.2509218 1.2509218 :EIG00081: 1.2675021 1.3573524 1.4377853 1.4617654 1.4617654 :EIG00086: 1.5262166 1.5314850 1.5702783 1.5760973 1.5760973 :EIG00091: 1.6790160 1.6790160 1.6919900 1.7607014 1.8687314 :EIG00096: 1.9083692 1.9083692 1.9483010 1.9675865 1.9675865 :EIG00101: 1.9688088 1.9910345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369257 0.421929 2.00000000 :BAN00039: 39 0.378174 0.438718 2.00000000 :BAN00040: 40 0.401795 0.440460 2.00000000 :BAN00041: 41 0.414135 0.457286 2.00000000 :BAN00042: 42 0.439711 0.493377 2.00000000 :BAN00043: 43 0.450705 0.526666 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166479 :BAN00045: 45 0.493400 0.556596 1.93467380 :BAN00046: 46 0.495551 0.556596 1.90555166 :BAN00047: 47 0.513921 0.657278 0.09539633 :BAN00048: 48 0.516991 0.681765 0.08271342 :BAN00049: 49 0.592436 0.753875 0.00000000 :BAN00050: 50 0.592907 0.753875 0.00000000 :BAN00051: 51 0.743428 0.835885 0.00000000 :BAN00052: 52 0.783742 0.837251 0.00000000 :BAN00053: 53 0.822570 0.842604 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1902 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1177 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.923998 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.805859 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216217 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499157 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.529137 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843493615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244763523 Ry :2S 001: 2S -59.168240793 Ry :2PP001: 2P* -50.870529344 Ry :2P 001: 2P -49.953100162 Ry :3S 001: 3S -5.837497578 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.152 0.000 0.000 -581.152 :1S 002: 1S -860.072409048 Ry :2S 002: 2S -108.204808944 Ry :2PP002: 2P* -96.561366822 Ry :2P 002: 2P -93.874082060 Ry :3S 002: 3S -12.961667765 Ry :3PP002: 3P* -9.050626629 Ry :3P 002: 3P -8.681575878 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544741503 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.929 0.000 0.000 -762.929 :1S 004: 1S -2844.675084324 Ry :2S 004: 2S -451.659248260 Ry :2PP004: 2P* -425.873557407 Ry :2P 004: 2P -395.508204209 Ry :3S 004: 3S -95.664039583 Ry :3PP004: 3P* -84.798083182 Ry :3P 004: 3P -78.879594281 Ry :3DD004: 3D* -59.857765429 Ry :3D 004: 3D -58.591605609 Ry :4S 004: 4S -18.369899688 Ry :4PP004: 4P* -14.373090069 Ry :4P 004: 4P -13.115327070 Ry :4DD004: 4D* -6.566908652 Ry :4D 004: 4D -6.348793457 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870864 0.000000 14883.126390 14888.997254 :RTO002: 2 39.240719 0.000000 34991.569646 35030.810366 :RTO003: 3 15.200868 0.000000 304.050026 319.250894 :RTO004: 4 321.198131 0.000000 350518.815467 350840.013598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213231 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0000503 for atom 1 spin 1) 0.0000228 :BIG check (qbig,qrms,qtot) 0.168D-04 0.202D-04 0.228D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10568 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.5310 Expected 0.3251 Next 0.2305 All 0.5210 :INFO : Bounds 0.384D+00 0.200D+00 0.434D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 0.531 PRED 0.325 NEXT 0.230 :INFO : DMIXM and Projections 0.200D+00 0.230D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.497D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.192D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418457 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213253 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966372 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.327 0.000 0.000 160.327 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.212 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.327 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.327000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.212000000 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 = 0.55042E+00 :EFG001: EFG = 0.86662 *10**21 V / m**2 V20 TOT/SRF= 0.75051 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43331 0.00000 0.00000 -0.43331 0.00000 0.00000 0.00000 -0.43331 0.00000 0.00000 -0.43331 0.00000 0.00000 0.00000 0.86662 0.00000 0.00000 0.86662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83898 *10**21 V / m**2 V20 TOT/SRF= -1.59261 -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 0.91949 0.00000 0.00000 0.91949 0.00000 0.00000 0.00000 0.91949 0.00000 0.00000 0.91949 0.00000 0.00000 0.00000 -1.83898 0.00000 0.00000 -1.83898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08675 *10**21 V / m**2 V20 TOT/SRF= 0.94115 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54337 0.00000 0.00000 -0.54337 0.00000 0.00000 0.00000 -0.54337 0.00000 0.00000 -0.54337 0.00000 0.00000 0.00000 1.08675 0.00000 0.00000 1.08675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90451E-01 :EFG004: EFG = 3.54208 *10**21 V / m**2 V20 TOT/SRF= 3.06753 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77104 0.00000 0.00000 -1.77104 0.00000 0.00000 0.00000 -1.77104 0.00000 0.00000 -1.77104 0.00000 0.00000 0.00000 3.54208 0.00000 0.00000 3.54208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.470 0.000 0.000 741.470 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 884.272 0.000 0.000 884.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037332E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560255E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560255E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214614E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214614E-02 :DEN : DENSITY INTEGRALS = -19163.435530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485571 -3.3485571 -3.3444544 -3.3444544 -3.3389148 :EIG00006: -3.3380438 -1.9684993 -1.9682569 -1.9677191 -1.9677191 :EIG00011: -1.9676616 -1.9676616 -1.9675036 -1.9674837 -1.9666937 :EIG00016: -1.9666480 -1.7308259 -1.7141581 -0.7937239 -0.6956041 :EIG00021: -0.5446076 -0.5446076 -0.5182572 -0.5095469 -0.5095469 :EIG00026: -0.4252257 -0.2545705 -0.1729630 0.2470588 0.2821554 :EIG00031: 0.2867237 0.3044850 0.3044850 0.3370425 0.3370425 :EIG00036: 0.3427211 0.3915053 0.4126822 0.4126822 0.4141361 :EIG00041: 0.4141361 0.4890032 0.5266606 0.5284454 0.5550123 :EIG00046: 0.5550123 0.5691274 0.6799379 0.7538718 0.7538718 :EIG00051: 0.7581319 0.7837431 0.8340247 0.8352020 0.8365651 :EIG00056: 0.8486966 0.8486966 0.8576533 0.8576533 0.8595098 :EIG00061: 0.8626692 0.8673974 0.8673974 0.8747628 0.8833327 :EIG00066: 0.8833327 0.9007300 0.9364084 0.9636223 0.9932687 :EIG00071: 1.0112369 1.0593402 1.0801980 1.0869773 1.0869773 :EIG00076: 1.1079454 1.1079454 1.1831636 1.2509221 1.2509221 :EIG00081: 1.2675025 1.3573524 1.4377845 1.4617660 1.4617660 :EIG00086: 1.5262154 1.5314850 1.5702777 1.5760976 1.5760976 :EIG00091: 1.6790161 1.6790161 1.6919903 1.7607012 1.8687311 :EIG00096: 1.9083693 1.9083693 1.9483012 1.9675861 1.9675861 :EIG00101: 1.9688092 1.9910350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421928 2.00000000 :BAN00039: 39 0.378174 0.438715 2.00000000 :BAN00040: 40 0.401797 0.440457 2.00000000 :BAN00041: 41 0.414136 0.457284 2.00000000 :BAN00042: 42 0.439709 0.493372 2.00000000 :BAN00043: 43 0.450702 0.526663 2.00000000 :BAN00044: 44 0.460260 0.546185 1.98166576 :BAN00045: 45 0.493397 0.556593 1.93467531 :BAN00046: 46 0.495547 0.556593 1.90555380 :BAN00047: 47 0.513919 0.657276 0.09539538 :BAN00048: 48 0.516988 0.681764 0.08270975 :BAN00049: 49 0.592432 0.753872 0.00000000 :BAN00050: 50 0.592903 0.753872 0.00000000 :BAN00051: 51 0.743425 0.835887 0.00000000 :BAN00052: 52 0.783743 0.837253 0.00000000 :BAN00053: 53 0.822572 0.842606 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1903 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1178 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.923160 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.805709 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216226 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.529228 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843680107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244775992 Ry :2S 001: 2S -59.168251454 Ry :2PP001: 2P* -50.870540335 Ry :2P 001: 2P -49.953111125 Ry :3S 001: 3S -5.837502919 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.170 0.000 0.000 -581.170 :1S 002: 1S -860.072420736 Ry :2S 002: 2S -108.204819094 Ry :2PP002: 2P* -96.561377267 Ry :2P 002: 2P -93.874092466 Ry :3S 002: 3S -12.961673832 Ry :3PP002: 3P* -9.050632656 Ry :3P 002: 3P -8.681581826 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544737170 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.052 0.000 0.000 -763.052 :1S 004: 1S -2844.675078887 Ry :2S 004: 2S -451.659243164 Ry :2PP004: 2P* -425.873552247 Ry :2P 004: 2P -395.508199072 Ry :3S 004: 3S -95.664034997 Ry :3PP004: 3P* -84.798078569 Ry :3P 004: 3P -78.879589699 Ry :3DD004: 3D* -59.857760776 Ry :3D 004: 3D -58.591600967 Ry :4S 004: 4S -18.369896014 Ry :4PP004: 4P* -14.373086446 Ry :4P 004: 4P -13.115323514 Ry :4DD004: 4D* -6.566905251 Ry :4D 004: 4D -6.348790081 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870846 0.000000 14883.126382 14888.997228 :RTO002: 2 39.240781 0.000000 34991.569831 35030.810612 :RTO003: 3 15.200859 0.000000 304.050024 319.250882 :RTO004: 4 321.198023 0.000000 350518.815410 350840.013434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418457 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213253 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966372 :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 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000013 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000405 for atom 1 spin 1) 0.0000172 :BIG check (qbig,qrms,qtot) 0.135D-04 0.165D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0000115 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000203 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.8313 Expected 0.2305 Next 0.1357 All 0.9067 :INFO : Bounds 0.221D+00 0.200D+00 0.737D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.065 RED 0.831 PRED 0.230 NEXT 0.136 :INFO : DMIXM and Projections 0.200D+00 0.136D+00 :DIRP : |BROYD|= 0.758D-04 |PRATT|= 0.363D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.174D-03 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.300 0.000 0.000 160.300 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 0.000 160.300 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 160.300000000 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 -------- --------- :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 = 0.55042E+00 :EFG001: EFG = 0.86616 *10**21 V / m**2 V20 TOT/SRF= 0.75012 -0.03458 V22 TOT/SRF= 0.00000 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 0.86616 0.00000 0.00000 0.86616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83942 *10**21 V / m**2 V20 TOT/SRF= -1.59299 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91971 0.00000 0.00000 0.91971 0.00000 0.00000 0.00000 0.91971 0.00000 0.00000 0.91971 0.00000 0.00000 0.00000 -1.83942 0.00000 0.00000 -1.83942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08660 *10**21 V / m**2 V20 TOT/SRF= 0.94102 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54330 0.00000 0.00000 -0.54330 0.00000 0.00000 0.00000 -0.54330 0.00000 0.00000 -0.54330 0.00000 0.00000 0.00000 1.08660 0.00000 0.00000 1.08660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90452E-01 :EFG004: EFG = 3.54219 *10**21 V / m**2 V20 TOT/SRF= 3.06762 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77109 0.00000 0.00000 -1.77109 0.00000 0.00000 0.00000 -1.77109 0.00000 0.00000 -1.77109 0.00000 0.00000 0.00000 3.54219 0.00000 0.00000 3.54219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.525 0.000 0.000 741.525 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 884.270 0.000 0.000 884.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654557E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654557E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :DEN : DENSITY INTEGRALS = -19163.436107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485582 -3.3485582 -3.3444555 -3.3444555 -3.3389135 :EIG00006: -3.3380424 -1.9684974 -1.9682550 -1.9677169 -1.9677169 :EIG00011: -1.9676595 -1.9676595 -1.9675017 -1.9674818 -1.9666915 :EIG00016: -1.9666457 -1.7308242 -1.7141564 -0.7937223 -0.6956025 :EIG00021: -0.5446062 -0.5446062 -0.5182555 -0.5095455 -0.5095455 :EIG00026: -0.4252241 -0.2545707 -0.1729628 0.2470596 0.2821554 :EIG00031: 0.2867251 0.3044864 0.3044864 0.3370422 0.3370422 :EIG00036: 0.3427204 0.3915037 0.4126817 0.4126817 0.4141375 :EIG00041: 0.4141375 0.4890030 0.5266586 0.5284456 0.5550119 :EIG00046: 0.5550119 0.5691260 0.6799384 0.7538720 0.7538720 :EIG00051: 0.7581324 0.7837441 0.8340235 0.8352046 0.8365652 :EIG00056: 0.8486989 0.8486989 0.8576556 0.8576556 0.8595120 :EIG00061: 0.8626711 0.8673999 0.8673999 0.8747654 0.8833351 :EIG00066: 0.8833351 0.9007310 0.9364103 0.9636237 0.9932697 :EIG00071: 1.0112382 1.0593401 1.0801990 1.0869775 1.0869775 :EIG00076: 1.1079461 1.1079461 1.1831645 1.2509226 1.2509226 :EIG00081: 1.2675028 1.3573520 1.4377848 1.4617664 1.4617664 :EIG00086: 1.5262146 1.5314857 1.5702769 1.5760971 1.5760971 :EIG00091: 1.6790170 1.6790170 1.6919891 1.7607008 1.8687306 :EIG00096: 1.9083688 1.9083688 1.9483015 1.9675865 1.9675865 :EIG00101: 1.9688095 1.9910359 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438715 2.00000000 :BAN00040: 40 0.401798 0.440457 2.00000000 :BAN00041: 41 0.414138 0.457282 2.00000000 :BAN00042: 42 0.439708 0.493372 2.00000000 :BAN00043: 43 0.450702 0.526661 2.00000000 :BAN00044: 44 0.460261 0.546186 1.98166462 :BAN00045: 45 0.493396 0.556592 1.93467530 :BAN00046: 46 0.495547 0.556592 1.90555046 :BAN00047: 47 0.513918 0.657276 0.09539748 :BAN00048: 48 0.516987 0.681765 0.08271214 :BAN00049: 49 0.592432 0.753872 0.00000000 :BAN00050: 50 0.592903 0.753872 0.00000000 :BAN00051: 51 0.743425 0.835889 0.00000000 :BAN00052: 52 0.783744 0.837256 0.00000000 :BAN00053: 53 0.822573 0.842608 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1903 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1178 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.923927 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.805558 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216251 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499150 :PCS004: PARTIAL 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 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.529278 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843609201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244770390 Ry :2S 001: 2S -59.168249764 Ry :2PP001: 2P* -50.870538224 Ry :2P 001: 2P -49.953109053 Ry :3S 001: 3S -5.837503074 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.196 0.000 0.000 -581.196 :1S 002: 1S -860.072419386 Ry :2S 002: 2S -108.204817776 Ry :2PP002: 2P* -96.561375978 Ry :2P 002: 2P -93.874091173 Ry :3S 002: 3S -12.961671676 Ry :3PP002: 3P* -9.050630509 Ry :3P 002: 3P -8.681579669 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544735823 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 -2844.675073117 Ry :2S 004: 2S -451.659237892 Ry :2PP004: 2P* -425.873546872 Ry :2P 004: 2P -395.508193734 Ry :3S 004: 3S -95.664030581 Ry :3PP004: 3P* -84.798074109 Ry :3P 004: 3P -78.879585285 Ry :3DD004: 3D* -59.857756246 Ry :3D 004: 3D -58.591596453 Ry :4S 004: 4S -18.369892631 Ry :4PP004: 4P* -14.373083104 Ry :4P 004: 4P -13.115320231 Ry :4DD004: 4D* -6.566902091 Ry :4D 004: 4D -6.348786941 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870859 0.000000 14883.126297 14888.997156 :RTO002: 2 39.240737 0.000000 34991.569849 35030.810586 :RTO003: 3 15.200859 0.000000 304.050024 319.250883 :RTO004: 4 321.197943 0.000000 350518.815215 350840.013158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269655 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213240 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000006 :DIS : CHARGE DISTANCE ( 0.0000298 for atom 1 spin 1) 0.0000110 :BIG check (qbig,qrms,qtot) 0.992D-05 0.114D-04 0.110D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0000066 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000132 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.6112 Expected 0.1357 Next 0.1556 All 0.6472 :INFO : Bounds 0.309D+00 0.200D+00 0.643D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.248 RED 0.611 PRED 0.136 NEXT 0.156 :INFO : DMIXM and Projections 0.200D+00 0.156D+00 :DIRP : |BROYD|= 0.952D-04 |PRATT|= 0.216D-04 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.113D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.329 0.000 0.000 160.329 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.212 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.329 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.212000000 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 = 0.55042E+00 :EFG001: EFG = 0.86499 *10**21 V / m**2 V20 TOT/SRF= 0.74910 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43249 0.00000 0.00000 -0.43249 0.00000 0.00000 0.00000 -0.43249 0.00000 0.00000 -0.43249 0.00000 0.00000 0.00000 0.86499 0.00000 0.00000 0.86499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.84000 *10**21 V / m**2 V20 TOT/SRF= -1.59348 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 -1.84000 0.00000 0.00000 -1.84000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08644 *10**21 V / m**2 V20 TOT/SRF= 0.94088 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 1.08644 0.00000 0.00000 1.08644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54222 *10**21 V / m**2 V20 TOT/SRF= 3.06765 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77111 0.00000 0.00000 -1.77111 0.00000 0.00000 0.00000 -1.77111 0.00000 0.00000 -1.77111 0.00000 0.00000 0.00000 3.54222 0.00000 0.00000 3.54222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.613 0.000 0.000 741.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.304 0.000 0.000 884.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559548E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654555E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214591E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214591E-02 :DEN : DENSITY INTEGRALS = -19163.436822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63554 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485571 -3.3485571 -3.3444543 -3.3444543 -3.3389070 :EIG00006: -3.3380360 -1.9684931 -1.9682507 -1.9677123 -1.9677123 :EIG00011: -1.9676549 -1.9676549 -1.9674974 -1.9674775 -1.9666867 :EIG00016: -1.9666410 -1.7308231 -1.7141553 -0.7937214 -0.6956016 :EIG00021: -0.5446052 -0.5446052 -0.5182545 -0.5095446 -0.5095446 :EIG00026: -0.4252233 -0.2545709 -0.1729621 0.2470602 0.2821563 :EIG00031: 0.2867261 0.3044873 0.3044873 0.3370433 0.3370433 :EIG00036: 0.3427198 0.3915029 0.4126823 0.4126823 0.4141386 :EIG00041: 0.4141386 0.4890058 0.5266576 0.5284485 0.5550135 :EIG00046: 0.5550135 0.5691261 0.6799391 0.7538741 0.7538741 :EIG00051: 0.7581333 0.7837446 0.8340226 0.8352060 0.8365652 :EIG00056: 0.8487001 0.8487001 0.8576568 0.8576568 0.8595131 :EIG00061: 0.8626720 0.8674012 0.8674012 0.8747669 0.8833364 :EIG00066: 0.8833364 0.9007320 0.9364113 0.9636248 0.9932703 :EIG00071: 1.0112393 1.0593400 1.0802001 1.0869774 1.0869774 :EIG00076: 1.1079463 1.1079463 1.1831656 1.2509230 1.2509230 :EIG00081: 1.2675031 1.3573514 1.4377856 1.4617666 1.4617666 :EIG00086: 1.5262144 1.5314865 1.5702763 1.5760967 1.5760967 :EIG00091: 1.6790180 1.6790180 1.6919874 1.7607007 1.8687300 :EIG00096: 1.9083682 1.9083682 1.9483021 1.9675871 1.9675871 :EIG00101: 1.9688095 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 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378175 0.438717 2.00000000 :BAN00040: 40 0.401799 0.440458 2.00000000 :BAN00041: 41 0.414139 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166218 :BAN00045: 45 0.493396 0.556594 1.93467394 :BAN00046: 46 0.495548 0.556594 1.90554393 :BAN00047: 47 0.513917 0.657277 0.09540150 :BAN00048: 48 0.516988 0.681766 0.08271845 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835891 0.00000000 :BAN00052: 52 0.783745 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842610 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4245 6.1903 0.0261 2.1188 4.3057 0.0000 1.2906 1.2691 1.1713 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3809 0.3622 0.3958 6.1177 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.925670 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604310.0174 0.0102 0.5403 1.0640 0.0000 2.0028 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3915 1.5914 0.3954 0.0566 0.4677 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.805445 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.216269 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499151 :PCS004: PARTIAL 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 3.3657 0.0000 0.0458 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3278 0.3642 0.3257 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.529355 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843433951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2183082689 = 26.1842175579 sum_i Sigma_oo(i)*n(i)/2= 81.9843846267 *n/2= 82.0061006457 :EORB -0.703792559974 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244757269 Ry :2S 001: 2S -59.168241354 Ry :2PP001: 2P* -50.870529244 Ry :2P 001: 2P -49.953100125 Ry :3S 001: 3S -5.837499832 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.235 0.000 0.000 -581.235 :1S 002: 1S -860.072413666 Ry :2S 002: 2S -108.204812680 Ry :2PP002: 2P* -96.561370807 Ry :2P 002: 2P -93.874086012 Ry :3S 002: 3S -12.961666956 Ry :3PP002: 3P* -9.050625812 Ry :3P 002: 3P -8.681574985 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544735816 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 -2844.675070941 Ry :2S 004: 2S -451.659235901 Ry :2PP004: 2P* -425.873544844 Ry :2P 004: 2P -395.508191719 Ry :3S 004: 3S -95.664028870 Ry :3PP004: 3P* -84.798072385 Ry :3P 004: 3P -78.879583573 Ry :3DD004: 3D* -59.857754501 Ry :3D 004: 3D -58.591594712 Ry :4S 004: 4S -18.369891130 Ry :4PP004: 4P* -14.373081609 Ry :4P 004: 4P -13.115318745 Ry :4DD004: 4D* -6.566900628 Ry :4D 004: 4D -6.348785482 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870881 0.000000 14883.126161 14888.997042 :RTO002: 2 39.240665 0.000000 34991.569817 35030.810482 :RTO003: 3 15.200862 0.000000 304.050025 319.250887 :RTO004: 4 321.197919 0.000000 350518.815125 350840.013044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269625 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000022 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000048 for atom 1 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.161D-05 0.200D-05 0.245D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0000026 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.2847 Expected 0.1556 Next 0.6264 All 0.1234 :INFO : Bounds 0.400D+00 0.200D+00 0.160D+00 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 0.285 PRED 0.156 NEXT 0.626 :INFO : DMIXM and Projections 0.160D+00 0.626D+00 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.606D-05 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.253D-04 |PRATT|= 0.111D-04 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.378 0.000 0.000 160.378 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.211 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.378 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.378000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.211000000 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 = 0.55042E+00 :EFG001: EFG = 0.86510 *10**21 V / m**2 V20 TOT/SRF= 0.74920 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43255 0.00000 0.00000 -0.43255 0.00000 0.00000 0.00000 -0.43255 0.00000 0.00000 -0.43255 0.00000 0.00000 0.00000 0.86510 0.00000 0.00000 0.86510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83989 *10**21 V / m**2 V20 TOT/SRF= -1.59339 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91995 0.00000 0.00000 0.91995 0.00000 0.00000 0.00000 0.91995 0.00000 0.00000 0.91995 0.00000 0.00000 0.00000 -1.83989 0.00000 0.00000 -1.83989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08644 *10**21 V / m**2 V20 TOT/SRF= 0.94088 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 1.08644 0.00000 0.00000 1.08644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54221 *10**21 V / m**2 V20 TOT/SRF= 3.06765 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77111 0.00000 0.00000 -1.77111 0.00000 0.00000 0.00000 -1.77111 0.00000 0.00000 -1.77111 0.00000 0.00000 0.00000 3.54221 0.00000 0.00000 3.54221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.576 0.000 0.000 741.576 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4037644E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559548E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :DEN : DENSITY INTEGRALS = -19163.436691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485577 -3.3485577 -3.3444550 -3.3444550 -3.3389074 :EIG00006: -3.3380364 -1.9684935 -1.9682511 -1.9677128 -1.9677128 :EIG00011: -1.9676554 -1.9676554 -1.9674978 -1.9674779 -1.9666873 :EIG00016: -1.9666415 -1.7308233 -1.7141555 -0.7937214 -0.6956016 :EIG00021: -0.5446053 -0.5446053 -0.5182547 -0.5095447 -0.5095447 :EIG00026: -0.4252234 -0.2545709 -0.1729621 0.2470601 0.2821561 :EIG00031: 0.2867261 0.3044872 0.3044872 0.3370431 0.3370431 :EIG00036: 0.3427195 0.3915023 0.4126822 0.4126822 0.4141385 :EIG00041: 0.4141385 0.4890056 0.5266570 0.5284483 0.5550132 :EIG00046: 0.5550132 0.5691255 0.6799390 0.7538740 0.7538740 :EIG00051: 0.7581333 0.7837446 0.8340224 0.8352056 0.8365652 :EIG00056: 0.8486998 0.8486998 0.8576565 0.8576565 0.8595128 :EIG00061: 0.8626717 0.8674008 0.8674008 0.8747664 0.8833361 :EIG00066: 0.8833361 0.9007319 0.9364110 0.9636246 0.9932702 :EIG00071: 1.0112392 1.0593399 1.0802000 1.0869773 1.0869773 :EIG00076: 1.1079462 1.1079462 1.1831655 1.2509230 1.2509230 :EIG00081: 1.2675032 1.3573514 1.4377855 1.4617664 1.4617664 :EIG00086: 1.5262144 1.5314863 1.5702764 1.5760966 1.5760966 :EIG00091: 1.6790179 1.6790179 1.6919873 1.7607007 1.8687300 :EIG00096: 1.9083682 1.9083682 1.9483021 1.9675870 1.9675870 :EIG00101: 1.9688094 1.9910364 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438716 2.00000000 :BAN00040: 40 0.401799 0.440457 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166218 :BAN00045: 45 0.493395 0.556594 1.93467423 :BAN00046: 46 0.495548 0.556594 1.90554381 :BAN00047: 47 0.513917 0.657277 0.09540139 :BAN00048: 48 0.516987 0.681765 0.08271839 :BAN00049: 49 0.592432 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783745 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035691 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801933 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213312 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501450 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847807441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244758632 Ry :2S 001: 2S -59.168242116 Ry :2PP001: 2P* -50.870530065 Ry :2P 001: 2P -49.953100940 Ry :3S 001: 3S -5.837500422 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.211 0.000 0.000 -581.211 :1S 002: 1S -860.072414616 Ry :2S 002: 2S -108.204813561 Ry :2PP002: 2P* -96.561371704 Ry :2P 002: 2P -93.874086907 Ry :3S 002: 3S -12.961667469 Ry :3PP002: 3P* -9.050626315 Ry :3P 002: 3P -8.681575479 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544735402 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 -2844.675071725 Ry :2S 004: 2S -451.659236659 Ry :2PP004: 2P* -425.873545607 Ry :2P 004: 2P -395.508192481 Ry :3S 004: 3S -95.664029593 Ry :3PP004: 3P* -84.798073110 Ry :3P 004: 3P -78.879584295 Ry :3DD004: 3D* -59.857755228 Ry :3D 004: 3D -58.591595438 Ry :4S 004: 4S -18.369891718 Ry :4PP004: 4P* -14.373082188 Ry :4P 004: 4P -13.115319312 Ry :4DD004: 4D* -6.566901166 Ry :4D 004: 4D -6.348786016 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871089 0.000000 14883.126166 14888.997255 :RTO002: 2 39.239642 0.000000 34991.569830 35030.809472 :RTO003: 3 15.200845 0.000000 304.050024 319.250869 :RTO004: 4 321.197130 0.000000 350518.815144 350840.012274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212492 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000583 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001306 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0005054 :BIG check (qbig,qrms,qtot) 0.395D-03 0.480D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003629 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006446 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 342.9103 Expected 0.6264 Next 0.0059 All 395.5904 :INFO : Bounds 0.798D-01 0.200D+00 0.169D+02 0.798D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 342.910 PRED 0.626 NEXT 0.006 :INFO : DMIXM and Projections 0.798D-01 0.593D-02 :DIRP : |BROYD|= 0.661D-04 |PRATT|= 0.433D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.220D-02 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.365 0.000 0.000 160.365 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.213 0.000 0.000 121.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.365 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.213 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.365000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.213000000 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 = 0.55042E+00 :EFG001: EFG = 0.86514 *10**21 V / m**2 V20 TOT/SRF= 0.74923 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43257 0.00000 0.00000 -0.43257 0.00000 0.00000 0.00000 -0.43257 0.00000 0.00000 -0.43257 0.00000 0.00000 0.00000 0.86514 0.00000 0.00000 0.86514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83965 *10**21 V / m**2 V20 TOT/SRF= -1.59318 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91983 0.00000 0.00000 0.91983 0.00000 0.00000 0.00000 0.91983 0.00000 0.00000 0.91983 0.00000 0.00000 0.00000 -1.83965 0.00000 0.00000 -1.83965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08660 *10**21 V / m**2 V20 TOT/SRF= 0.94102 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54330 0.00000 0.00000 -0.54330 0.00000 0.00000 0.00000 -0.54330 0.00000 0.00000 -0.54330 0.00000 0.00000 0.00000 1.08660 0.00000 0.00000 1.08660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90452E-01 :EFG004: EFG = 3.54216 *10**21 V / m**2 V20 TOT/SRF= 3.06760 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 3.54216 0.00000 0.00000 3.54216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.590 0.000 0.000 741.590 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 884.300 0.000 0.000 884.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :DEN : DENSITY INTEGRALS = -19163.436335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485563 -3.3485563 -3.3444536 -3.3444536 -3.3389080 :EIG00006: -3.3380369 -1.9684946 -1.9682522 -1.9677140 -1.9677140 :EIG00011: -1.9676566 -1.9676566 -1.9674988 -1.9674789 -1.9666886 :EIG00016: -1.9666428 -1.7308245 -1.7141568 -0.7937225 -0.6956027 :EIG00021: -0.5446063 -0.5446063 -0.5182559 -0.5095456 -0.5095456 :EIG00026: -0.4252245 -0.2545711 -0.1729625 0.2470596 0.2821562 :EIG00031: 0.2867252 0.3044863 0.3044863 0.3370434 0.3370434 :EIG00036: 0.3427201 0.3915039 0.4126825 0.4126825 0.4141376 :EIG00041: 0.4141376 0.4890060 0.5266590 0.5284484 0.5550137 :EIG00046: 0.5550137 0.5691271 0.6799387 0.7538739 0.7538739 :EIG00051: 0.7581330 0.7837439 0.8340234 0.8352038 0.8365650 :EIG00056: 0.8486981 0.8486981 0.8576547 0.8576547 0.8595112 :EIG00061: 0.8626703 0.8673989 0.8673989 0.8747646 0.8833343 :EIG00066: 0.8833343 0.9007313 0.9364096 0.9636237 0.9932694 :EIG00071: 1.0112383 1.0593400 1.0801994 1.0869772 1.0869772 :EIG00076: 1.1079457 1.1079457 1.1831650 1.2509227 1.2509227 :EIG00081: 1.2675029 1.3573517 1.4377853 1.4617662 1.4617662 :EIG00086: 1.5262149 1.5314860 1.5702768 1.5760970 1.5760970 :EIG00091: 1.6790174 1.6790174 1.6919881 1.7607010 1.8687304 :EIG00096: 1.9083686 1.9083686 1.9483019 1.9675868 1.9675868 :EIG00101: 1.9688093 1.9910359 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438717 2.00000000 :BAN00040: 40 0.401798 0.440458 2.00000000 :BAN00041: 41 0.414138 0.457284 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526662 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166295 :BAN00045: 45 0.493397 0.556594 1.93467410 :BAN00046: 46 0.495549 0.556594 1.90554628 :BAN00047: 47 0.513918 0.657277 0.09539992 :BAN00048: 48 0.516988 0.681765 0.08271675 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592905 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835889 0.00000000 :BAN00052: 52 0.783744 0.837255 0.00000000 :BAN00053: 53 0.822573 0.842608 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1190 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035055 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.802046 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421250 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213288 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498971 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501440 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847839289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244760771 Ry :2S 001: 2S -59.168241800 Ry :2PP001: 2P* -50.870529993 Ry :2P 001: 2P -49.953100846 Ry :3S 001: 3S -5.837499722 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.227 0.000 0.000 -581.227 :1S 002: 1S -860.072413746 Ry :2S 002: 2S -108.204812921 Ry :2PP002: 2P* -96.561370982 Ry :2P 002: 2P -93.874086196 Ry :3S 002: 3S -12.961668616 Ry :3PP002: 3P* -9.050627471 Ry :3P 002: 3P -8.681576666 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544736684 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 -2844.675076702 Ry :2S 004: 2S -451.659241121 Ry :2PP004: 2P* -425.873550177 Ry :2P 004: 2P -395.508197013 Ry :3S 004: 3S -95.664033140 Ry :3PP004: 3P* -84.798076703 Ry :3P 004: 3P -78.879587841 Ry :3DD004: 3D* -59.857758897 Ry :3D 004: 3D -58.591599091 Ry :4S 004: 4S -18.369894272 Ry :4PP004: 4P* -14.373084707 Ry :4P 004: 4P -13.115321780 Ry :4DD004: 4D* -6.566903534 Ry :4D 004: 4D -6.348788366 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871081 0.000000 14883.126223 14888.997304 :RTO002: 2 39.239683 0.000000 34991.569775 35030.809459 :RTO003: 3 15.200846 0.000000 304.050025 319.250870 :RTO004: 4 321.197194 0.000000 350518.815323 350840.012517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212502 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001283 :DIS : CHARGE DISTANCE ( 0.0011751 for atom 1 spin 1) 0.0004993 :BIG check (qbig,qrms,qtot) 0.392D-03 0.475D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003602 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006392 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9922 Expected 0.0059 Next 0.0047 All 0.9918 :INFO : Bounds 0.805D-01 0.200D+00 0.214D+02 0.805D-01 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 0.992 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.805D-01 0.468D-02 :DIRP : |BROYD|= 0.847D-04 |PRATT|= 0.436D-03 ANGLE= 114.2 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.220D-02 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.363 0.000 0.000 160.363 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.215 0.000 0.000 121.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.363 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.363000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.215000000 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 = 0.55042E+00 :EFG001: EFG = 0.86536 *10**21 V / m**2 V20 TOT/SRF= 0.74942 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43268 0.00000 0.00000 -0.43268 0.00000 0.00000 0.00000 -0.43268 0.00000 0.00000 -0.43268 0.00000 0.00000 0.00000 0.86536 0.00000 0.00000 0.86536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83964 *10**21 V / m**2 V20 TOT/SRF= -1.59318 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91982 0.00000 0.00000 0.91982 0.00000 0.00000 0.00000 0.91982 0.00000 0.00000 0.91982 0.00000 0.00000 0.00000 -1.83964 0.00000 0.00000 -1.83964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08640 *10**21 V / m**2 V20 TOT/SRF= 0.94085 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54320 0.00000 0.00000 -0.54320 0.00000 0.00000 0.00000 -0.54320 0.00000 0.00000 -0.54320 0.00000 0.00000 0.00000 1.08640 0.00000 0.00000 1.08640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54198 *10**21 V / m**2 V20 TOT/SRF= 3.06745 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77099 0.00000 0.00000 -1.77099 0.00000 0.00000 0.00000 -1.77099 0.00000 0.00000 -1.77099 0.00000 0.00000 0.00000 3.54198 0.00000 0.00000 3.54198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.491 0.000 0.000 741.491 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4038065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654536E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654536E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214587E-02 :DEN : DENSITY INTEGRALS = -19163.436856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76026 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485574 -3.3485574 -3.3444547 -3.3444547 -3.3389076 :EIG00006: -3.3380366 -1.9684931 -1.9682507 -1.9677126 -1.9677126 :EIG00011: -1.9676552 -1.9676552 -1.9674974 -1.9674775 -1.9666872 :EIG00016: -1.9666414 -1.7308232 -1.7141555 -0.7937219 -0.6956022 :EIG00021: -0.5446053 -0.5446053 -0.5182548 -0.5095447 -0.5095447 :EIG00026: -0.4252235 -0.2545704 -0.1729617 0.2470598 0.2821560 :EIG00031: 0.2867257 0.3044867 0.3044867 0.3370433 0.3370433 :EIG00036: 0.3427196 0.3915027 0.4126826 0.4126826 0.4141380 :EIG00041: 0.4141380 0.4890055 0.5266574 0.5284480 0.5550133 :EIG00046: 0.5550133 0.5691257 0.6799388 0.7538740 0.7538740 :EIG00051: 0.7581331 0.7837446 0.8340228 0.8352060 0.8365653 :EIG00056: 0.8487002 0.8487002 0.8576567 0.8576567 0.8595131 :EIG00061: 0.8626719 0.8674012 0.8674012 0.8747667 0.8833365 :EIG00066: 0.8833365 0.9007317 0.9364113 0.9636245 0.9932704 :EIG00071: 1.0112391 1.0593398 1.0801997 1.0869773 1.0869773 :EIG00076: 1.1079463 1.1079463 1.1831654 1.2509229 1.2509229 :EIG00081: 1.2675031 1.3573514 1.4377854 1.4617663 1.4617663 :EIG00086: 1.5262148 1.5314861 1.5702768 1.5760965 1.5760965 :EIG00091: 1.6790177 1.6790177 1.6919876 1.7607006 1.8687302 :EIG00096: 1.9083683 1.9083683 1.9483019 1.9675869 1.9675869 :EIG00101: 1.9688093 1.9910364 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438716 2.00000000 :BAN00040: 40 0.401799 0.440457 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460262 0.546188 1.98166264 :BAN00045: 45 0.493396 0.556594 1.93467401 :BAN00046: 46 0.495548 0.556594 1.90554491 :BAN00047: 47 0.513917 0.657277 0.09540068 :BAN00048: 48 0.516987 0.681765 0.08271775 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835891 0.00000000 :BAN00052: 52 0.783745 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842610 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035536 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801996 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421250 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213322 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498968 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501358 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847803018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244756172 Ry :2S 001: 2S -59.168241582 Ry :2PP001: 2P* -50.870529306 Ry :2P 001: 2P -49.953100200 Ry :3S 001: 3S -5.837500318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.150 0.000 0.000 -581.150 :1S 002: 1S -860.072415577 Ry :2S 002: 2S -108.204814315 Ry :2PP002: 2P* -96.561372508 Ry :2P 002: 2P -93.874087704 Ry :3S 002: 3S -12.961667264 Ry :3PP002: 3P* -9.050626099 Ry :3P 002: 3P -8.681575244 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544736081 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.991 0.000 0.000 -762.991 :1S 004: 1S -2844.675068509 Ry :2S 004: 2S -451.659233893 Ry :2PP004: 2P* -425.873542739 Ry :2P 004: 2P -395.508189649 Ry :3S 004: 3S -95.664027745 Ry :3PP004: 3P* -84.798071217 Ry :3P 004: 3P -78.879582449 Ry :3DD004: 3D* -59.857753255 Ry :3D 004: 3D -58.591593482 Ry :4S 004: 4S -18.369890847 Ry :4PP004: 4P* -14.373081344 Ry :4P 004: 4P -13.115318512 Ry :4DD004: 4D* -6.566900440 Ry :4D 004: 4D -6.348785304 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871091 0.000000 14883.126182 14888.997273 :RTO002: 2 39.239621 0.000000 34991.569840 35030.809460 :RTO003: 3 15.200846 0.000000 304.050024 319.250870 :RTO004: 4 321.197101 0.000000 350518.814957 350840.012057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212504 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001315 :DIS : CHARGE DISTANCE ( 0.0011808 for atom 1 spin 1) 0.0005052 :BIG check (qbig,qrms,qtot) 0.394D-03 0.480D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10565 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006442 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0081 Expected 0.0047 Next 0.0019 All 1.0078 :INFO : Bounds 0.799D-01 0.200D+00 0.522D+02 0.799D-01 :DIRM : MEMORY 8/8 RESCALE 3.866 RED 1.008 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.799D-01 0.191D-02 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.434D-03 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.936D-04 |PRATT|= 0.220D-02 ANGLE= 101.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213251 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.341 0.000 0.000 160.341 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.207 0.000 0.000 121.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.341 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.341000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.207000000 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 = 0.55042E+00 :EFG001: EFG = 0.86503 *10**21 V / m**2 V20 TOT/SRF= 0.74914 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43252 0.00000 0.00000 -0.43252 0.00000 0.00000 0.00000 -0.43252 0.00000 0.00000 -0.43252 0.00000 0.00000 0.00000 0.86503 0.00000 0.00000 0.86503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83990 *10**21 V / m**2 V20 TOT/SRF= -1.59340 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91995 0.00000 0.00000 0.91995 0.00000 0.00000 0.00000 0.91995 0.00000 0.00000 0.91995 0.00000 0.00000 0.00000 -1.83990 0.00000 0.00000 -1.83990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08643 *10**21 V / m**2 V20 TOT/SRF= 0.94088 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54321 0.00000 0.00000 -0.54321 0.00000 0.00000 0.00000 -0.54321 0.00000 0.00000 -0.54321 0.00000 0.00000 0.00000 1.08643 0.00000 0.00000 1.08643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54216 *10**21 V / m**2 V20 TOT/SRF= 3.06760 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 3.54216 0.00000 0.00000 3.54216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.582 0.000 0.000 741.582 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.279 0.000 0.000 884.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654550E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654550E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :DEN : DENSITY INTEGRALS = -19163.436744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63554 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485577 -3.3485577 -3.3444549 -3.3444549 -3.3389070 :EIG00006: -3.3380360 -1.9684930 -1.9682505 -1.9677122 -1.9677122 :EIG00011: -1.9676548 -1.9676548 -1.9674972 -1.9674773 -1.9666867 :EIG00016: -1.9666409 -1.7308232 -1.7141555 -0.7937212 -0.6956012 :EIG00021: -0.5446052 -0.5446052 -0.5182547 -0.5095446 -0.5095446 :EIG00026: -0.4252233 -0.2545710 -0.1729621 0.2470603 0.2821561 :EIG00031: 0.2867265 0.3044875 0.3044875 0.3370432 0.3370432 :EIG00036: 0.3427195 0.3915022 0.4126822 0.4126822 0.4141388 :EIG00041: 0.4141388 0.4890057 0.5266570 0.5284484 0.5550133 :EIG00046: 0.5550133 0.5691254 0.6799391 0.7538741 0.7538741 :EIG00051: 0.7581333 0.7837446 0.8340223 0.8352057 0.8365651 :EIG00056: 0.8486998 0.8486998 0.8576564 0.8576564 0.8595128 :EIG00061: 0.8626717 0.8674008 0.8674008 0.8747665 0.8833361 :EIG00066: 0.8833361 0.9007320 0.9364110 0.9636247 0.9932702 :EIG00071: 1.0112393 1.0593399 1.0802002 1.0869773 1.0869773 :EIG00076: 1.1079462 1.1079462 1.1831656 1.2509230 1.2509230 :EIG00081: 1.2675033 1.3573513 1.4377855 1.4617664 1.4617664 :EIG00086: 1.5262143 1.5314864 1.5702763 1.5760965 1.5760965 :EIG00091: 1.6790181 1.6790181 1.6919872 1.7607007 1.8687300 :EIG00096: 1.9083681 1.9083681 1.9483021 1.9675871 1.9675871 :EIG00101: 1.9688094 1.9910365 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378175 0.438716 2.00000000 :BAN00040: 40 0.401799 0.440457 2.00000000 :BAN00041: 41 0.414139 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166202 :BAN00045: 45 0.493396 0.556594 1.93467426 :BAN00046: 46 0.495548 0.556594 1.90554339 :BAN00047: 47 0.513917 0.657277 0.09540161 :BAN00048: 48 0.516987 0.681766 0.08271873 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783745 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035792 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801922 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421248 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213315 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501448 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847786977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244758091 Ry :2S 001: 2S -59.168241663 Ry :2PP001: 2P* -50.870529599 Ry :2P 001: 2P -49.953100476 Ry :3S 001: 3S -5.837500219 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.212 0.000 0.000 -581.212 :1S 002: 1S -860.072413631 Ry :2S 002: 2S -108.204812699 Ry :2PP002: 2P* -96.561370821 Ry :2P 002: 2P -93.874086027 Ry :3S 002: 3S -12.961666854 Ry :3PP002: 3P* -9.050625704 Ry :3P 002: 3P -8.681574872 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544734814 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.068 0.000 0.000 -763.068 :1S 004: 1S -2844.675071825 Ry :2S 004: 2S -451.659236758 Ry :2PP004: 2P* -425.873545705 Ry :2P 004: 2P -395.508192579 Ry :3S 004: 3S -95.664029693 Ry :3PP004: 3P* -84.798073210 Ry :3P 004: 3P -78.879584395 Ry :3DD004: 3D* -59.857755328 Ry :3D 004: 3D -58.591595538 Ry :4S 004: 4S -18.369891790 Ry :4PP004: 4P* -14.373082257 Ry :4P 004: 4P -13.115319378 Ry :4DD004: 4D* -6.566901226 Ry :4D 004: 4D -6.348786075 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871092 0.000000 14883.126163 14888.997255 :RTO002: 2 39.239634 0.000000 34991.569819 35030.809453 :RTO003: 3 15.200844 0.000000 304.050024 319.250868 :RTO004: 4 321.197139 0.000000 350518.815143 350840.012282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262562 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212484 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213251 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001302 :DIS : CHARGE DISTANCE ( 0.0011856 for atom 1 spin 1) 0.0005059 :BIG check (qbig,qrms,qtot) 0.395D-03 0.481D-03 0.506D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003631 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006448 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0003 Expected 0.0019 Next 0.0020 All 1.0009 :INFO : Bounds 0.798D-01 0.200D+00 0.497D+02 0.798D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 1.000 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.798D-01 0.201D-02 :DIRP : |BROYD|= 0.129D-04 |PRATT|= 0.434D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.512D-04 |PRATT|= 0.220D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.370 0.000 0.000 160.370 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.211 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.370 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.370000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.211000000 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 = 0.55042E+00 :EFG001: EFG = 0.86522 *10**21 V / m**2 V20 TOT/SRF= 0.74930 -0.03458 V22 TOT/SRF= 0.00000 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 0.86522 0.00000 0.00000 0.86522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83986 *10**21 V / m**2 V20 TOT/SRF= -1.59337 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 -1.83986 0.00000 0.00000 -1.83986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08644 *10**21 V / m**2 V20 TOT/SRF= 0.94088 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 -0.54322 0.00000 0.00000 -0.54322 0.00000 0.00000 0.00000 1.08644 0.00000 0.00000 1.08644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90452E-01 :EFG004: EFG = 3.54219 *10**21 V / m**2 V20 TOT/SRF= 3.06763 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77110 0.00000 0.00000 -1.77110 0.00000 0.00000 0.00000 -1.77110 0.00000 0.00000 -1.77110 0.00000 0.00000 0.00000 3.54219 0.00000 0.00000 3.54219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.570 0.000 0.000 741.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4037629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214593E-02 :DEN : DENSITY INTEGRALS = -19163.436636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485574 -3.3485574 -3.3444547 -3.3444547 -3.3389074 :EIG00006: -3.3380363 -1.9684937 -1.9682513 -1.9677130 -1.9677130 :EIG00011: -1.9676556 -1.9676556 -1.9674980 -1.9674781 -1.9666875 :EIG00016: -1.9666417 -1.7308235 -1.7141557 -0.7937221 -0.6956025 :EIG00021: -0.5446056 -0.5446056 -0.5182549 -0.5095449 -0.5095449 :EIG00026: -0.4252238 -0.2545707 -0.1729620 0.2470597 0.2821562 :EIG00031: 0.2867254 0.3044865 0.3044865 0.3370433 0.3370433 :EIG00036: 0.3427196 0.3915028 0.4126824 0.4126824 0.4141378 :EIG00041: 0.4141378 0.4890058 0.5266575 0.5284484 0.5550134 :EIG00046: 0.5550134 0.5691258 0.6799389 0.7538740 0.7538740 :EIG00051: 0.7581332 0.7837445 0.8340227 0.8352053 0.8365652 :EIG00056: 0.8486996 0.8486996 0.8576563 0.8576563 0.8595126 :EIG00061: 0.8626716 0.8674006 0.8674006 0.8747662 0.8833358 :EIG00066: 0.8833358 0.9007317 0.9364108 0.9636244 0.9932701 :EIG00071: 1.0112389 1.0593400 1.0801998 1.0869773 1.0869773 :EIG00076: 1.1079461 1.1079461 1.1831652 1.2509229 1.2509229 :EIG00081: 1.2675030 1.3573515 1.4377855 1.4617664 1.4617664 :EIG00086: 1.5262146 1.5314862 1.5702766 1.5760967 1.5760967 :EIG00091: 1.6790177 1.6790177 1.6919877 1.7607008 1.8687301 :EIG00096: 1.9083683 1.9083683 1.9483021 1.9675869 1.9675869 :EIG00101: 1.9688093 1.9910362 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438716 2.00000000 :BAN00040: 40 0.401798 0.440458 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166234 :BAN00045: 45 0.493396 0.556594 1.93467406 :BAN00046: 46 0.495548 0.556594 1.90554432 :BAN00047: 47 0.513917 0.657277 0.09540114 :BAN00048: 48 0.516988 0.681765 0.08271814 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783744 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035599 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801946 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421251 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213307 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501445 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999994 :SUM : SUM OF EIGENVALUES = -81.847815336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244759393 Ry :2S 001: 2S -59.168242459 Ry :2PP001: 2P* -50.870530462 Ry :2P 001: 2P -49.953101333 Ry :3S 001: 3S -5.837500219 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.209 0.000 0.000 -581.209 :1S 002: 1S -860.072414855 Ry :2S 002: 2S -108.204813766 Ry :2PP002: 2P* -96.561371912 Ry :2P 002: 2P -93.874087114 Ry :3S 002: 3S -12.961667658 Ry :3PP002: 3P* -9.050626502 Ry :3P 002: 3P -8.681575664 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544736865 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.096 0.000 0.000 -763.096 :1S 004: 1S -2844.675072047 Ry :2S 004: 2S -451.659236955 Ry :2PP004: 2P* -425.873545908 Ry :2P 004: 2P -395.508192779 Ry :3S 004: 3S -95.664029849 Ry :3PP004: 3P* -84.798073368 Ry :3P 004: 3P -78.879584551 Ry :3DD004: 3D* -59.857755489 Ry :3D 004: 3D -58.591595699 Ry :4S 004: 4S -18.369891944 Ry :4PP004: 4P* -14.373082413 Ry :4P 004: 4P -13.115319536 Ry :4DD004: 4D* -6.566901390 Ry :4D 004: 4D -6.348786239 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871086 0.000000 14883.126180 14888.997265 :RTO002: 2 39.239645 0.000000 34991.569833 35030.809478 :RTO003: 3 15.200848 0.000000 304.050025 319.250872 :RTO004: 4 321.197124 0.000000 350518.815157 350840.012281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000563 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001309 :DIS : CHARGE DISTANCE ( 0.0011837 for atom 1 spin 1) 0.0005043 :BIG check (qbig,qrms,qtot) 0.395D-03 0.480D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003623 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006436 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9980 Expected 0.0020 Next 0.0041 All 0.9980 :INFO : Bounds 0.799D-01 0.200D+00 0.244D+02 0.799D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 0.998 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.799D-01 0.409D-02 :DIRP : |BROYD|= 0.159D-04 |PRATT|= 0.437D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.790D-04 |PRATT|= 0.220D-02 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269612 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213256 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.361 0.000 0.000 160.361 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.216 0.000 0.000 121.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.361 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.361000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.216000000 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 = 0.55042E+00 :EFG001: EFG = 0.86528 *10**21 V / m**2 V20 TOT/SRF= 0.74935 -0.03458 V22 TOT/SRF= 0.00000 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 0.86528 0.00000 0.00000 0.86528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83985 *10**21 V / m**2 V20 TOT/SRF= -1.59336 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 -1.83985 0.00000 0.00000 -1.83985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08646 *10**21 V / m**2 V20 TOT/SRF= 0.94090 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 1.08646 0.00000 0.00000 1.08646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54217 *10**21 V / m**2 V20 TOT/SRF= 3.06761 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 -1.77108 0.00000 0.00000 -1.77108 0.00000 0.00000 0.00000 3.54217 0.00000 0.00000 3.54217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.584 0.000 0.000 741.584 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4037621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654554E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214597E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214597E-02 :DEN : DENSITY INTEGRALS = -19163.436598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63554 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485571 -3.3485571 -3.3444544 -3.3444544 -3.3389076 :EIG00006: -3.3380365 -1.9684935 -1.9682511 -1.9677127 -1.9677127 :EIG00011: -1.9676553 -1.9676553 -1.9674977 -1.9674778 -1.9666872 :EIG00016: -1.9666414 -1.7308237 -1.7141559 -0.7937211 -0.6956010 :EIG00021: -0.5446056 -0.5446056 -0.5182550 -0.5095450 -0.5095450 :EIG00026: -0.4252235 -0.2545708 -0.1729621 0.2470604 0.2821562 :EIG00031: 0.2867265 0.3044876 0.3044876 0.3370433 0.3370433 :EIG00036: 0.3427200 0.3915030 0.4126823 0.4126823 0.4141390 :EIG00041: 0.4141390 0.4890057 0.5266579 0.5284483 0.5550134 :EIG00046: 0.5550134 0.5691261 0.6799391 0.7538740 0.7538740 :EIG00051: 0.7581331 0.7837443 0.8340228 0.8352052 0.8365652 :EIG00056: 0.8486992 0.8486992 0.8576559 0.8576559 0.8595122 :EIG00061: 0.8626712 0.8674002 0.8674002 0.8747659 0.8833355 :EIG00066: 0.8833355 0.9007317 0.9364106 0.9636245 0.9932700 :EIG00071: 1.0112390 1.0593400 1.0802001 1.0869773 1.0869773 :EIG00076: 1.1079462 1.1079462 1.1831656 1.2509230 1.2509230 :EIG00081: 1.2675033 1.3573515 1.4377855 1.4617665 1.4617665 :EIG00086: 1.5262144 1.5314863 1.5702763 1.5760967 1.5760967 :EIG00091: 1.6790180 1.6790180 1.6919877 1.7607007 1.8687302 :EIG00096: 1.9083682 1.9083682 1.9483020 1.9675871 1.9675871 :EIG00101: 1.9688094 1.9910364 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378175 0.438717 2.00000000 :BAN00040: 40 0.401800 0.440458 2.00000000 :BAN00041: 41 0.414139 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526661 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166242 :BAN00045: 45 0.493396 0.556594 1.93467426 :BAN00046: 46 0.495548 0.556594 1.90554462 :BAN00047: 47 0.513917 0.657277 0.09540098 :BAN00048: 48 0.516988 0.681766 0.08271772 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783744 0.837256 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035435 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801931 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421247 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213312 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498971 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501446 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847791724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244761424 Ry :2S 001: 2S -59.168242987 Ry :2PP001: 2P* -50.870531166 Ry :2P 001: 2P -49.953102021 Ry :3S 001: 3S -5.837500067 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.220 0.000 0.000 -581.220 :1S 002: 1S -860.072413885 Ry :2S 002: 2S -108.204812935 Ry :2PP002: 2P* -96.561371049 Ry :2P 002: 2P -93.874086257 Ry :3S 002: 3S -12.961667372 Ry :3PP002: 3P* -9.050626223 Ry :3P 002: 3P -8.681575397 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544734130 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.074 0.000 0.000 -763.074 :1S 004: 1S -2844.675073329 Ry :2S 004: 2S -451.659238113 Ry :2PP004: 2P* -425.873547093 Ry :2P 004: 2P -395.508193956 Ry :3S 004: 3S -95.664030757 Ry :3PP004: 3P* -84.798074289 Ry :3P 004: 3P -78.879585459 Ry :3DD004: 3D* -59.857756432 Ry :3D 004: 3D -58.591596637 Ry :4S 004: 4S -18.369892549 Ry :4PP004: 4P* -14.373083007 Ry :4P 004: 4P -13.115320113 Ry :4DD004: 4D* -6.566901935 Ry :4D 004: 4D -6.348786779 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871086 0.000000 14883.126186 14888.997271 :RTO002: 2 39.239647 0.000000 34991.569822 35030.809469 :RTO003: 3 15.200842 0.000000 304.050024 319.250865 :RTO004: 4 321.197163 0.000000 350518.815212 350840.012375 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262579 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212472 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269612 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213256 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001289 :DIS : CHARGE DISTANCE ( 0.0011827 for atom 1 spin 1) 0.0005044 :BIG check (qbig,qrms,qtot) 0.394D-03 0.479D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003617 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006420 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9979 Expected 0.0041 Next 0.0032 All 0.9976 :INFO : Bounds 0.801D-01 0.200D+00 0.317D+02 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 0.998 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.801D-01 0.316D-02 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.443D-03 ANGLE= 125.7 DEGREES :DIRB : |BROYD|= 0.698D-04 |PRATT|= 0.220D-02 ANGLE= 132.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.364 0.000 0.000 160.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.211 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.211000000 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 = 0.55042E+00 :EFG001: EFG = 0.86501 *10**21 V / m**2 V20 TOT/SRF= 0.74912 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43250 0.00000 0.00000 -0.43250 0.00000 0.00000 0.00000 -0.43250 0.00000 0.00000 -0.43250 0.00000 0.00000 0.00000 0.86501 0.00000 0.00000 0.86501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83991 *10**21 V / m**2 V20 TOT/SRF= -1.59341 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 -1.83991 0.00000 0.00000 -1.83991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08645 *10**21 V / m**2 V20 TOT/SRF= 0.94090 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 1.08645 0.00000 0.00000 1.08645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54210 *10**21 V / m**2 V20 TOT/SRF= 3.06755 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77105 0.00000 0.00000 -1.77105 0.00000 0.00000 0.00000 -1.77105 0.00000 0.00000 -1.77105 0.00000 0.00000 0.00000 3.54210 0.00000 0.00000 3.54210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.607 0.000 0.000 741.607 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 884.296 0.000 0.000 884.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654553E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214595E-02 :DEN : DENSITY INTEGRALS = -19163.436677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485572 -3.3485572 -3.3444545 -3.3444545 -3.3389068 :EIG00006: -3.3380357 -1.9684928 -1.9682504 -1.9677120 -1.9677120 :EIG00011: -1.9676546 -1.9676546 -1.9674970 -1.9674771 -1.9666865 :EIG00016: -1.9666407 -1.7308236 -1.7141558 -0.7937216 -0.6956017 :EIG00021: -0.5446055 -0.5446055 -0.5182550 -0.5095450 -0.5095450 :EIG00026: -0.4252236 -0.2545710 -0.1729621 0.2470601 0.2821563 :EIG00031: 0.2867260 0.3044871 0.3044871 0.3370433 0.3370433 :EIG00036: 0.3427196 0.3915026 0.4126823 0.4126823 0.4141384 :EIG00041: 0.4141384 0.4890061 0.5266575 0.5284487 0.5550135 :EIG00046: 0.5550135 0.5691258 0.6799391 0.7538742 0.7538742 :EIG00051: 0.7581332 0.7837443 0.8340225 0.8352052 0.8365651 :EIG00056: 0.8486993 0.8486993 0.8576560 0.8576560 0.8595123 :EIG00061: 0.8626713 0.8674003 0.8674003 0.8747660 0.8833356 :EIG00066: 0.8833356 0.9007318 0.9364106 0.9636245 0.9932700 :EIG00071: 1.0112391 1.0593399 1.0802000 1.0869772 1.0869772 :EIG00076: 1.1079460 1.1079460 1.1831655 1.2509229 1.2509229 :EIG00081: 1.2675031 1.3573514 1.4377856 1.4617664 1.4617664 :EIG00086: 1.5262144 1.5314864 1.5702763 1.5760966 1.5760966 :EIG00091: 1.6790179 1.6790179 1.6919873 1.7607007 1.8687300 :EIG00096: 1.9083681 1.9083681 1.9483021 1.9675871 1.9675871 :EIG00101: 1.9688093 1.9910363 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438717 2.00000000 :BAN00040: 40 0.401799 0.440458 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546189 1.98166205 :BAN00045: 45 0.493396 0.556594 1.93467416 :BAN00046: 46 0.495548 0.556594 1.90554361 :BAN00047: 47 0.513917 0.657277 0.09540151 :BAN00048: 48 0.516988 0.681766 0.08271866 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743428 0.835890 0.00000000 :BAN00052: 52 0.783744 0.837256 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035723 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801925 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213309 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498970 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501456 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847784984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244758604 Ry :2S 001: 2S -59.168241553 Ry :2PP001: 2P* -50.870529558 Ry :2P 001: 2P -49.953100429 Ry :3S 001: 3S -5.837499850 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.230 0.000 0.000 -581.230 :1S 002: 1S -860.072412393 Ry :2S 002: 2S -108.204811653 Ry :2PP002: 2P* -96.561369729 Ry :2P 002: 2P -93.874084941 Ry :3S 002: 3S -12.961666629 Ry :3PP002: 3P* -9.050625486 Ry :3P 002: 3P -8.681574670 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544735751 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.084 0.000 0.000 -763.084 :1S 004: 1S -2844.675073358 Ry :2S 004: 2S -451.659238119 Ry :2PP004: 2P* -425.873547103 Ry :2P 004: 2P -395.508193964 Ry :3S 004: 3S -95.664030732 Ry :3PP004: 3P* -84.798074265 Ry :3P 004: 3P -78.879585433 Ry :3DD004: 3D* -59.857756410 Ry :3D 004: 3D -58.591596615 Ry :4S 004: 4S -18.369892491 Ry :4PP004: 4P* -14.373082948 Ry :4P 004: 4P -13.115320053 Ry :4DD004: 4D* -6.566901871 Ry :4D 004: 4D -6.348786715 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871090 0.000000 14883.126190 14888.997280 :RTO002: 2 39.239640 0.000000 34991.569789 35030.809429 :RTO003: 3 15.200845 0.000000 304.050025 319.250870 :RTO004: 4 321.197152 0.000000 350518.815206 350840.012358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212494 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000581 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001297 :DIS : CHARGE DISTANCE ( 0.0011834 for atom 1 spin 1) 0.0005043 :BIG check (qbig,qrms,qtot) 0.394D-03 0.479D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003622 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006434 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 1.0018 Expected 0.0032 Next 0.0027 All 1.0021 :INFO : Bounds 0.800D-01 0.200D+00 0.377D+02 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 1.002 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.800D-01 0.265D-02 :DIRP : |BROYD|= 0.800D-05 |PRATT|= 0.443D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.216D-04 |PRATT|= 0.220D-02 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.377 0.000 0.000 160.377 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.212 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.377 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.377000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.212000000 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 = 0.55042E+00 :EFG001: EFG = 0.86509 *10**21 V / m**2 V20 TOT/SRF= 0.74919 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43255 0.00000 0.00000 -0.43255 0.00000 0.00000 0.00000 -0.43255 0.00000 0.00000 -0.43255 0.00000 0.00000 0.00000 0.86509 0.00000 0.00000 0.86509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83993 *10**21 V / m**2 V20 TOT/SRF= -1.59342 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 -1.83993 0.00000 0.00000 -1.83993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08645 *10**21 V / m**2 V20 TOT/SRF= 0.94089 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 1.08645 0.00000 0.00000 1.08645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.54213 *10**21 V / m**2 V20 TOT/SRF= 3.06757 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77106 0.00000 0.00000 -1.77106 0.00000 0.00000 0.00000 -1.77106 0.00000 0.00000 -1.77106 0.00000 0.00000 0.00000 3.54213 0.00000 0.00000 3.54213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.609 0.000 0.000 741.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.296 0.000 0.000 884.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654554E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214594E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214594E-02 :DEN : DENSITY INTEGRALS = -19163.436710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485570 -3.3485570 -3.3444543 -3.3444543 -3.3389072 :EIG00006: -3.3380361 -1.9684931 -1.9682506 -1.9677123 -1.9677123 :EIG00011: -1.9676548 -1.9676548 -1.9674973 -1.9674774 -1.9666867 :EIG00016: -1.9666410 -1.7308235 -1.7141557 -0.7937216 -0.6956018 :EIG00021: -0.5446055 -0.5446055 -0.5182549 -0.5095449 -0.5095449 :EIG00026: -0.4252236 -0.2545709 -0.1729621 0.2470601 0.2821563 :EIG00031: 0.2867260 0.3044871 0.3044871 0.3370433 0.3370433 :EIG00036: 0.3427198 0.3915030 0.4126823 0.4126823 0.4141384 :EIG00041: 0.4141384 0.4890059 0.5266578 0.5284485 0.5550135 :EIG00046: 0.5550135 0.5691261 0.6799391 0.7538740 0.7538740 :EIG00051: 0.7581331 0.7837444 0.8340227 0.8352054 0.8365651 :EIG00056: 0.8486995 0.8486995 0.8576562 0.8576562 0.8595126 :EIG00061: 0.8626715 0.8674006 0.8674006 0.8747663 0.8833358 :EIG00066: 0.8833358 0.9007317 0.9364108 0.9636246 0.9932700 :EIG00071: 1.0112390 1.0593399 1.0802000 1.0869773 1.0869773 :EIG00076: 1.1079461 1.1079461 1.1831655 1.2509229 1.2509229 :EIG00081: 1.2675031 1.3573515 1.4377856 1.4617665 1.4617665 :EIG00086: 1.5262144 1.5314864 1.5702763 1.5760967 1.5760967 :EIG00091: 1.6790179 1.6790179 1.6919875 1.7607007 1.8687301 :EIG00096: 1.9083682 1.9083682 1.9483020 1.9675870 1.9675870 :EIG00101: 1.9688094 1.9910364 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378175 0.438717 2.00000000 :BAN00040: 40 0.401799 0.440458 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526661 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166226 :BAN00045: 45 0.493396 0.556594 1.93467407 :BAN00046: 46 0.495548 0.556594 1.90554419 :BAN00047: 47 0.513917 0.657277 0.09540128 :BAN00048: 48 0.516988 0.681766 0.08271820 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783744 0.837257 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035557 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801921 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421250 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213310 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501454 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847787856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244758836 Ry :2S 001: 2S -59.168241955 Ry :2PP001: 2P* -50.870529952 Ry :2P 001: 2P -49.953100823 Ry :3S 001: 3S -5.837499872 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.233 0.000 0.000 -581.233 :1S 002: 1S -860.072413002 Ry :2S 002: 2S -108.204812147 Ry :2PP002: 2P* -96.561370244 Ry :2P 002: 2P -93.874085454 Ry :3S 002: 3S -12.961666897 Ry :3PP002: 3P* -9.050625754 Ry :3P 002: 3P -8.681574935 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544735885 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 -2844.675072440 Ry :2S 004: 2S -451.659237281 Ry :2PP004: 2P* -425.873546248 Ry :2P 004: 2P -395.508193115 Ry :3S 004: 3S -95.664030036 Ry :3PP004: 3P* -84.798073562 Ry :3P 004: 3P -78.879584739 Ry :3DD004: 3D* -59.857755695 Ry :3D 004: 3D -58.591595903 Ry :4S 004: 4S -18.369892012 Ry :4PP004: 4P* -14.373082478 Ry :4P 004: 4P -13.115319597 Ry :4DD004: 4D* -6.566901445 Ry :4D 004: 4D -6.348786293 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871087 0.000000 14883.126189 14888.997276 :RTO002: 2 39.239643 0.000000 34991.569799 35030.809442 :RTO003: 3 15.200846 0.000000 304.050025 319.250871 :RTO004: 4 321.197136 0.000000 350518.815176 350840.012312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212496 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000579 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001301 :DIS : CHARGE DISTANCE ( 0.0011820 for atom 1 spin 1) 0.0005038 :BIG check (qbig,qrms,qtot) 0.394D-03 0.479D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10564 DISTAN 0.0003619 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006428 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9991 Expected 0.0027 Next 0.0016 All 0.9991 :INFO : Bounds 0.800D-01 0.200D+00 0.617D+02 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 3.923 RED 0.999 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.800D-01 0.162D-02 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.440D-03 ANGLE= 98.5 DEGREES :DIRB : |BROYD|= 0.267D-04 |PRATT|= 0.220D-02 ANGLE= 104.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269605 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.376 0.000 0.000 160.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.211 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.211000000 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 = 0.55042E+00 :EFG001: EFG = 0.86528 *10**21 V / m**2 V20 TOT/SRF= 0.74935 -0.03458 V22 TOT/SRF= 0.00000 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 0.86528 0.00000 0.00000 0.86528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83981 *10**21 V / m**2 V20 TOT/SRF= -1.59332 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91991 0.00000 0.00000 0.91991 0.00000 0.00000 0.00000 0.91991 0.00000 0.00000 0.91991 0.00000 0.00000 0.00000 -1.83981 0.00000 0.00000 -1.83981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63976E+00 :EFG003: EFG = 1.08647 *10**21 V / m**2 V20 TOT/SRF= 0.94091 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 -0.54323 0.00000 0.00000 -0.54323 0.00000 0.00000 0.00000 1.08647 0.00000 0.00000 1.08647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90452E-01 :EFG004: EFG = 3.54219 *10**21 V / m**2 V20 TOT/SRF= 3.06763 0.01235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77110 0.00000 0.00000 -1.77110 0.00000 0.00000 0.00000 -1.77110 0.00000 0.00000 -1.77110 0.00000 0.00000 0.00000 3.54219 0.00000 0.00000 3.54219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.563 0.000 0.000 741.563 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 884.303 0.000 0.000 884.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037611E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037611E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :DEN : DENSITY INTEGRALS = -19163.436568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19875 -0.83429 v5,v5c,v5x -1.05215 -0.29188 -0.76027 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485573 -3.3485573 -3.3444545 -3.3444545 -3.3389076 :EIG00006: -3.3380366 -1.9684941 -1.9682517 -1.9677135 -1.9677135 :EIG00011: -1.9676560 -1.9676560 -1.9674984 -1.9674785 -1.9666880 :EIG00016: -1.9666422 -1.7308237 -1.7141559 -0.7937219 -0.6956022 :EIG00021: -0.5446057 -0.5446057 -0.5182551 -0.5095450 -0.5095450 :EIG00026: -0.4252238 -0.2545708 -0.1729622 0.2470598 0.2821561 :EIG00031: 0.2867256 0.3044867 0.3044867 0.3370433 0.3370433 :EIG00036: 0.3427197 0.3915030 0.4126824 0.4126824 0.4141380 :EIG00041: 0.4141380 0.4890057 0.5266577 0.5284483 0.5550134 :EIG00046: 0.5550134 0.5691260 0.6799389 0.7538739 0.7538739 :EIG00051: 0.7581332 0.7837444 0.8340228 0.8352051 0.8365652 :EIG00056: 0.8486993 0.8486993 0.8576560 0.8576560 0.8595124 :EIG00061: 0.8626714 0.8674003 0.8674003 0.8747659 0.8833356 :EIG00066: 0.8833356 0.9007316 0.9364106 0.9636243 0.9932700 :EIG00071: 1.0112388 1.0593400 1.0801997 1.0869773 1.0869773 :EIG00076: 1.1079461 1.1079461 1.1831652 1.2509228 1.2509228 :EIG00081: 1.2675031 1.3573515 1.4377854 1.4617664 1.4617664 :EIG00086: 1.5262146 1.5314861 1.5702766 1.5760968 1.5760968 :EIG00091: 1.6790177 1.6790177 1.6919877 1.7607008 1.8687301 :EIG00096: 1.9083684 1.9083684 1.9483020 1.9675869 1.9675869 :EIG00101: 1.9688093 1.9910362 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369256 0.421927 2.00000000 :BAN00039: 39 0.378174 0.438716 2.00000000 :BAN00040: 40 0.401799 0.440458 2.00000000 :BAN00041: 41 0.414138 0.457283 2.00000000 :BAN00042: 42 0.439709 0.493375 2.00000000 :BAN00043: 43 0.450704 0.526660 2.00000000 :BAN00044: 44 0.460263 0.546188 1.98166250 :BAN00045: 45 0.493396 0.556594 1.93467406 :BAN00046: 46 0.495548 0.556594 1.90554478 :BAN00047: 47 0.513917 0.657277 0.09540087 :BAN00048: 48 0.516988 0.681765 0.08271779 :BAN00049: 49 0.592433 0.753874 0.00000000 :BAN00050: 50 0.592904 0.753874 0.00000000 :BAN00051: 51 0.743427 0.835890 0.00000000 :BAN00052: 52 0.783744 0.837256 0.00000000 :BAN00053: 53 0.822574 0.842609 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1916 0.0261 2.1186 4.3056 0.0000 1.2947 1.2758 1.1686 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3620 0.3957 6.1191 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.035470 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1936 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1959 0.0129 -0.3708 9.9608 -1.9675 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5906 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801967 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421250 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213305 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501439 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847824465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244760085 Ry :2S 001: 2S -59.168242576 Ry :2PP001: 2P* -50.870530638 Ry :2P 001: 2P -49.953101504 Ry :3S 001: 3S -5.837500205 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.206 0.000 0.000 -581.206 :1S 002: 1S -860.072415261 Ry :2S 002: 2S -108.204814153 Ry :2PP002: 2P* -96.561372297 Ry :2P 002: 2P -93.874087500 Ry :3S 002: 3S -12.961668148 Ry :3PP002: 3P* -9.050626991 Ry :3P 002: 3P -8.681576155 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544736020 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.088 0.000 0.000 -763.088 :1S 004: 1S -2844.675072717 Ry :2S 004: 2S -451.659237560 Ry :2PP004: 2P* -425.873546526 Ry :2P 004: 2P -395.508193393 Ry :3S 004: 3S -95.664030342 Ry :3PP004: 3P* -84.798073866 Ry :3P 004: 3P -78.879585044 Ry :3DD004: 3D* -59.857755997 Ry :3D 004: 3D -58.591596204 Ry :4S 004: 4S -18.369892314 Ry :4PP004: 4P* -14.373082778 Ry :4P 004: 4P -13.115319894 Ry :4DD004: 4D* -6.566901734 Ry :4D 004: 4D -6.348786581 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871084 0.000000 14883.126192 14888.997276 :RTO002: 2 39.239654 0.000000 34991.569831 35030.809485 :RTO003: 3 15.200845 0.000000 304.050024 319.250870 :RTO004: 4 321.197140 0.000000 350518.815183 350840.012323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212499 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269605 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000577 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001302 :DIS : CHARGE DISTANCE ( 0.0011822 for atom 1 spin 1) 0.0005037 :BIG check (qbig,qrms,qtot) 0.394D-03 0.479D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10563 DISTAN 0.0003620 :CHARG: CLM CHARGE TOTAL 7.36649 DISTAN 0.0006429 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 1.0001 Expected 0.0016 Next 0.3453 All 1.0001 :INFO : Bounds 0.800D-01 0.200D+00 0.290D+00 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 1.000 PRED 0.002 NEXT 0.345 :INFO : DMIXM and Projections 0.800D-01 0.345D+00 :DIRP : |BROYD|= 0.524D-02 |PRATT|= 0.492D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.221D-01 |PRATT|= 0.221D-02 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4267079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.357 0.000 0.000 160.357 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.215 0.000 0.000 121.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.357 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.357000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.215000000 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 = 0.55070E+00 :EFG001: EFG = 0.89716 *10**21 V / m**2 V20 TOT/SRF= 0.77696 -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 -0.44858 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 = 0.34435E+00 :EFG002: EFG = -1.84234 *10**21 V / m**2 V20 TOT/SRF= -1.59551 -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 0.92117 0.00000 0.00000 0.92117 0.00000 0.00000 0.00000 0.92117 0.00000 0.00000 0.92117 0.00000 0.00000 0.00000 -1.84234 0.00000 0.00000 -1.84234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63968E+00 :EFG003: EFG = 1.08976 *10**21 V / m**2 V20 TOT/SRF= 0.94376 -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 -0.54488 0.00000 0.00000 -0.54488 0.00000 0.00000 0.00000 -0.54488 0.00000 0.00000 -0.54488 0.00000 0.00000 0.00000 1.08976 0.00000 0.00000 1.08976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90366E-01 :EFG004: EFG = 3.53321 *10**21 V / m**2 V20 TOT/SRF= 3.05985 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76660 0.00000 0.00000 -1.76660 0.00000 0.00000 0.00000 -1.76660 0.00000 0.00000 -1.76660 0.00000 0.00000 0.00000 3.53321 0.00000 0.00000 3.53321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.916 0.000 0.000 745.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.984 0.000 0.000 886.984 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572678E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214716E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214716E-02 :DEN : DENSITY INTEGRALS = -19163.426381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63560 0.19870 -0.83430 v5,v5c,v5x -1.05188 -0.29140 -0.76048 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96947 -0.63490 v5,v5c,v5x 0.33457 0.96947 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484235 -3.3484235 -3.3443213 -3.3443213 -3.3390207 :EIG00006: -3.3381499 -1.9685803 -1.9683379 -1.9677839 -1.9677839 :EIG00011: -1.9677265 -1.9677265 -1.9675843 -1.9675644 -1.9667547 :EIG00016: -1.9667089 -1.7308824 -1.7142138 -0.7938027 -0.6957006 :EIG00021: -0.5446795 -0.5446795 -0.5182948 -0.5096188 -0.5096188 :EIG00026: -0.4252728 -0.2545358 -0.1729748 0.2470321 0.2822036 :EIG00031: 0.2866215 0.3044082 0.3044082 0.3370582 0.3370582 :EIG00036: 0.3428163 0.3916982 0.4127111 0.4127111 0.4140625 :EIG00041: 0.4140625 0.4889931 0.5268749 0.5284290 0.5550499 :EIG00046: 0.5550499 0.5693001 0.6799329 0.7538328 0.7538328 :EIG00051: 0.7580859 0.7836927 0.8341256 0.8351610 0.8365742 :EIG00056: 0.8486468 0.8486468 0.8576194 0.8576194 0.8594682 :EIG00061: 0.8626490 0.8673687 0.8673687 0.8747327 0.8832837 :EIG00066: 0.8832837 0.9006540 0.9363920 0.9635789 0.9932300 :EIG00071: 1.0111620 1.0593617 1.0801577 1.0869992 1.0869992 :EIG00076: 1.1079248 1.1079248 1.1831291 1.2509035 1.2509035 :EIG00081: 1.2674513 1.3573922 1.4377937 1.4617821 1.4617821 :EIG00086: 1.5262477 1.5314592 1.5702852 1.5761418 1.5761418 :EIG00091: 1.6789695 1.6789695 1.6921072 1.7606985 1.8687483 :EIG00096: 1.9083843 1.9083843 1.9482588 1.9675706 1.9675706 :EIG00101: 1.9688100 1.9910333 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369314 0.421916 2.00000000 :BAN00039: 39 0.378197 0.438760 2.00000000 :BAN00040: 40 0.401725 0.440523 2.00000000 :BAN00041: 41 0.414062 0.457409 2.00000000 :BAN00042: 42 0.439796 0.493363 2.00000000 :BAN00043: 43 0.450718 0.526878 2.00000000 :BAN00044: 44 0.460255 0.546166 1.98175128 :BAN00045: 45 0.493549 0.556630 1.93463446 :BAN00046: 46 0.495609 0.556630 1.90581232 :BAN00047: 47 0.514056 0.657290 0.09528614 :BAN00048: 48 0.517064 0.681770 0.08251581 :BAN00049: 49 0.592528 0.753833 0.00000000 :BAN00050: 50 0.592998 0.753833 0.00000000 :BAN00051: 51 0.743385 0.835850 0.00000000 :BAN00052: 52 0.783693 0.837208 0.00000000 :BAN00053: 53 0.822531 0.842564 0.00000000 Energy to separate low and high energystates: 0.16757 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03975 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4242 6.1911 0.0261 2.1186 4.3055 0.0000 1.2951 1.2746 1.1682 2.4532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3055 0.0725 -0.2228 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: 0.3077 0.3807 0.3619 0.3957 6.1186 0.4806 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.957504 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.603810.0175 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5910 0.3953 0.0566 0.4674 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801474 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212677 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3277 0.3642 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.500971 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849496385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2432484997 = 26.1863233023 sum_i Sigma_oo(i)*n(i)/2= 81.9974596146 *n/2= 81.9972286187 :EORB -0.698822249312 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.245031949 Ry :2S 001: 2S -59.168433850 Ry :2PP001: 2P* -50.870735481 Ry :2P 001: 2P -49.953305094 Ry :3S 001: 3S -5.837462505 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.927 0.000 0.000 -584.927 :1S 002: 1S -860.072434954 Ry :2S 002: 2S -108.204824627 Ry :2PP002: 2P* -96.561382293 Ry :2P 002: 2P -93.874097572 Ry :3S 002: 3S -12.961742942 Ry :3PP002: 3P* -9.050702682 Ry :3P 002: 3P -8.681653308 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544892987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.981 0.000 0.000 -765.981 :1S 004: 1S -2844.675110865 Ry :2S 004: 2S -451.659269363 Ry :2PP004: 2P* -425.873580012 Ry :2P 004: 2P -395.508226306 Ry :3S 004: 3S -95.664047425 Ry :3PP004: 3P* -84.798091599 Ry :3P 004: 3P -78.879602254 Ry :3DD004: 3D* -59.857775036 Ry :3D 004: 3D -58.591615019 Ry :4S 004: 4S -18.369911515 Ry :4PP004: 4P* -14.373102942 Ry :4P 004: 4P -13.115341079 Ry :4DD004: 4D* -6.566925857 Ry :4D 004: 4D -6.348811109 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869441 0.000000 14883.132673 14889.002114 :RTO002: 2 39.242039 0.000000 34991.567477 35030.809516 :RTO003: 3 15.201029 0.000000 304.050120 319.251149 :RTO004: 4 321.195707 0.000000 350518.818035 350840.013742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213956 :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= 12.4267079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001557 :DIS : CHARGE DISTANCE ( 0.0002340 for atom 2 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.780D-04 0.132D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10572 DISTAN 0.0001857 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001898 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.4186 Expected 0.3453 Next 0.9961 All 0.3087 :INFO : Bounds 0.160D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 0.419 PRED 0.345 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.304D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.855D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4266816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213319 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.989 0.000 0.000 160.989 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.003 0.000 0.000 121.003 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.989 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.003 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.003000000 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 = 0.55072E+00 :EFG001: EFG = 0.89784 *10**21 V / m**2 V20 TOT/SRF= 0.77755 -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 -0.44892 0.00000 0.00000 -0.44892 0.00000 0.00000 0.00000 -0.44892 0.00000 0.00000 -0.44892 0.00000 0.00000 0.00000 0.89784 0.00000 0.00000 0.89784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84179 *10**21 V / m**2 V20 TOT/SRF= -1.59504 -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 0.92090 0.00000 0.00000 0.92090 0.00000 0.00000 0.00000 0.92090 0.00000 0.00000 0.92090 0.00000 0.00000 0.00000 -1.84179 0.00000 0.00000 -1.84179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.08911 *10**21 V / m**2 V20 TOT/SRF= 0.94319 -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 -0.54455 0.00000 0.00000 -0.54455 0.00000 0.00000 0.00000 -0.54455 0.00000 0.00000 -0.54455 0.00000 0.00000 0.00000 1.08911 0.00000 0.00000 1.08911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90350E-01 :EFG004: EFG = 3.53098 *10**21 V / m**2 V20 TOT/SRF= 3.05792 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76549 0.00000 0.00000 -1.76549 0.00000 0.00000 0.00000 -1.76549 0.00000 0.00000 -1.76549 0.00000 0.00000 0.00000 3.53098 0.00000 0.00000 3.53098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.192 0.000 0.000 745.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.058 0.000 0.000 887.058 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572356E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655417E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655417E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214753E-02 :DEN : DENSITY INTEGRALS = -19163.423459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19868 -0.29137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63562 0.19868 -0.83430 v5,v5c,v5x -1.05185 -0.29137 -0.76047 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96946 -0.63489 v5,v5c,v5x 0.33457 0.96946 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483993 -3.3483993 -3.3442971 -3.3442971 -3.3389895 :EIG00006: -3.3381187 -1.9685836 -1.9683413 -1.9677881 -1.9677881 :EIG00011: -1.9677307 -1.9677307 -1.9675876 -1.9675677 -1.9667590 :EIG00016: -1.9667133 -1.7309050 -1.7142366 -0.7938159 -0.6957111 :EIG00021: -0.5447004 -0.5447004 -0.5183141 -0.5096399 -0.5096399 :EIG00026: -0.4252877 -0.2545236 -0.1729649 0.2470279 0.2822148 :EIG00031: 0.2866103 0.3043959 0.3043959 0.3370758 0.3370758 :EIG00036: 0.3428263 0.3917221 0.4127290 0.4127290 0.4140544 :EIG00041: 0.4140544 0.4890198 0.5268991 0.5284476 0.5550721 :EIG00046: 0.5550721 0.5693232 0.6799326 0.7538437 0.7538437 :EIG00051: 0.7580798 0.7836783 0.8341390 0.8351324 0.8365743 :EIG00056: 0.8486193 0.8486193 0.8575936 0.8575936 0.8594410 :EIG00061: 0.8626285 0.8673414 0.8673414 0.8747062 0.8832555 :EIG00066: 0.8832555 0.9006363 0.9363740 0.9635630 0.9932196 :EIG00071: 1.0111426 1.0593656 1.0801515 1.0869974 1.0869974 :EIG00076: 1.1079167 1.1079167 1.1831232 1.2509003 1.2509003 :EIG00081: 1.2674487 1.3573938 1.4377970 1.4617791 1.4617791 :EIG00086: 1.5262596 1.5314490 1.5702946 1.5761471 1.5761471 :EIG00091: 1.6789623 1.6789623 1.6921206 1.7606998 1.8687504 :EIG00096: 1.9083874 1.9083874 1.9482533 1.9675691 1.9675691 :EIG00101: 1.9688045 1.9910258 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369324 0.421907 2.00000000 :BAN00039: 39 0.378199 0.438782 2.00000000 :BAN00040: 40 0.401716 0.440547 2.00000000 :BAN00041: 41 0.414054 0.457433 2.00000000 :BAN00042: 42 0.439819 0.493390 2.00000000 :BAN00043: 43 0.450733 0.526902 2.00000000 :BAN00044: 44 0.460266 0.546182 1.98174967 :BAN00045: 45 0.493574 0.556652 1.93461568 :BAN00046: 46 0.495631 0.556652 1.90581061 :BAN00047: 47 0.514074 0.657301 0.09529234 :BAN00048: 48 0.517086 0.681772 0.08253171 :BAN00049: 49 0.592551 0.753844 0.00000000 :BAN00050: 50 0.593021 0.753844 0.00000000 :BAN00051: 51 0.743393 0.835825 0.00000000 :BAN00052: 52 0.783678 0.837181 0.00000000 :BAN00053: 53 0.822512 0.842537 0.00000000 Energy to separate low and high energystates: 0.16759 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03977 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1901 0.0261 2.1186 4.3055 0.0000 1.2944 1.2718 1.1709 2.4530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3054 0.0725 -0.2228 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: 0.3078 0.3807 0.3619 0.3956 6.1176 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.973043 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5911 0.3953 0.0566 0.4676 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.806867 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 -0.6976 0.1706 -0.5860 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211748 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 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2739 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501203 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848133378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244997079 Ry :2S 001: 2S -59.168408312 Ry :2PP001: 2P* -50.870708894 Ry :2P 001: 2P -49.953278598 Ry :3S 001: 3S -5.837436207 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.493 0.000 0.000 -584.493 :1S 002: 1S -860.072460344 Ry :2S 002: 2S -108.204845562 Ry :2PP002: 2P* -96.561404178 Ry :2P 002: 2P -93.874119330 Ry :3S 002: 3S -12.961747978 Ry :3PP002: 3P* -9.050707531 Ry :3P 002: 3P -8.681657834 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544887799 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.988 0.000 0.000 -765.988 :1S 004: 1S -2844.675148349 Ry :2S 004: 2S -451.659306998 Ry :2PP004: 2P* -425.873617593 Ry :2P 004: 2P -395.508263905 Ry :3S 004: 3S -95.664085131 Ry :3PP004: 3P* -84.798129318 Ry :3P 004: 3P -78.879639925 Ry :3DD004: 3D* -59.857812764 Ry :3D 004: 3D -58.591652737 Ry :4S 004: 4S -18.369945493 Ry :4PP004: 4P* -14.373136628 Ry :4P 004: 4P -13.115374405 Ry :4DD004: 4D* -6.566958342 Ry :4D 004: 4D -6.348843464 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870119 0.000000 14883.132501 14889.002620 :RTO002: 2 39.244096 0.000000 34991.568014 35030.812110 :RTO003: 3 15.201008 0.000000 304.050100 319.251108 :RTO004: 4 321.198094 0.000000 350518.818257 350840.016351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4191356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214318 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4266816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213319 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001084 :DIS : CHARGE DISTANCE ( 0.0006172 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.206D-03 0.259D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10574 DISTAN 0.0001914 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003447 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 1.4764 Expected 0.9961 Next 0.5740 All 1.7361 :INFO : Bounds 0.578D-01 0.200D+00 0.174D+00 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.218 RED 1.476 PRED 0.996 NEXT 0.574 :INFO : DMIXM and Projections 0.578D-01 0.574D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.181D-03 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.383D-03 |PRATT|= 0.855D-03 ANGLE= 107.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4266958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213288 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.699 0.000 0.000 160.699 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.070 0.000 0.000 121.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.699 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.070000000 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 = 0.55071E+00 :EFG001: EFG = 0.89773 *10**21 V / m**2 V20 TOT/SRF= 0.77746 -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 -0.44886 0.00000 0.00000 -0.44886 0.00000 0.00000 0.00000 -0.44886 0.00000 0.00000 -0.44886 0.00000 0.00000 0.00000 0.89773 0.00000 0.00000 0.89773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84200 *10**21 V / m**2 V20 TOT/SRF= -1.59522 -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 0.92100 0.00000 0.00000 0.92100 0.00000 0.00000 0.00000 0.92100 0.00000 0.00000 0.92100 0.00000 0.00000 0.00000 -1.84200 0.00000 0.00000 -1.84200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.08941 *10**21 V / m**2 V20 TOT/SRF= 0.94346 -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 -0.54470 0.00000 0.00000 -0.54470 0.00000 0.00000 0.00000 -0.54470 0.00000 0.00000 -0.54470 0.00000 0.00000 0.00000 1.08941 0.00000 0.00000 1.08941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90357E-01 :EFG004: EFG = 3.53186 *10**21 V / m**2 V20 TOT/SRF= 3.05868 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76593 0.00000 0.00000 -1.76593 0.00000 0.00000 0.00000 -1.76593 0.00000 0.00000 -1.76593 0.00000 0.00000 0.00000 3.53186 0.00000 0.00000 3.53186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.516 0.000 0.000 745.516 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 887.036 0.000 0.000 887.036 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655447E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214739E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214739E-02 :DEN : DENSITY INTEGRALS = -19163.424531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19869 -0.29139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63561 0.19869 -0.83430 v5,v5c,v5x -1.05186 -0.29139 -0.76048 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96946 -0.63490 v5,v5c,v5x 0.33457 0.96946 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484098 -3.3484098 -3.3443076 -3.3443076 -3.3390042 :EIG00006: -3.3381335 -1.9685830 -1.9683406 -1.9677870 -1.9677870 :EIG00011: -1.9677296 -1.9677296 -1.9675869 -1.9675670 -1.9667579 :EIG00016: -1.9667122 -1.7308958 -1.7142273 -0.7938106 -0.6957070 :EIG00021: -0.5446919 -0.5446919 -0.5183062 -0.5096313 -0.5096313 :EIG00026: -0.4252817 -0.2545288 -0.1729693 0.2470295 0.2822100 :EIG00031: 0.2866147 0.3044008 0.3044008 0.3370680 0.3370680 :EIG00036: 0.3428222 0.3917122 0.4127212 0.4127212 0.4140575 :EIG00041: 0.4140575 0.4890078 0.5268891 0.5284391 0.5550623 :EIG00046: 0.5550623 0.5693134 0.6799326 0.7538385 0.7538385 :EIG00051: 0.7580821 0.7836841 0.8341335 0.8351441 0.8365742 :EIG00056: 0.8486305 0.8486305 0.8576041 0.8576041 0.8594521 :EIG00061: 0.8626369 0.8673525 0.8673525 0.8747170 0.8832670 :EIG00066: 0.8832670 0.9006435 0.9363813 0.9635695 0.9932238 :EIG00071: 1.0111505 1.0593639 1.0801539 1.0869982 1.0869982 :EIG00076: 1.1079200 1.1079200 1.1831255 1.2509015 1.2509015 :EIG00081: 1.2674496 1.3573933 1.4377955 1.4617804 1.4617804 :EIG00086: 1.5262545 1.5314532 1.5702907 1.5761450 1.5761450 :EIG00091: 1.6789651 1.6789651 1.6921153 1.7606992 1.8687496 :EIG00096: 1.9083862 1.9083862 1.9482555 1.9675696 1.9675696 :EIG00101: 1.9688068 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 0.369320 0.421911 2.00000000 :BAN00039: 39 0.378198 0.438772 2.00000000 :BAN00040: 40 0.401720 0.440536 2.00000000 :BAN00041: 41 0.414057 0.457423 2.00000000 :BAN00042: 42 0.439809 0.493377 2.00000000 :BAN00043: 43 0.450727 0.526892 2.00000000 :BAN00044: 44 0.460261 0.546175 1.98175082 :BAN00045: 45 0.493563 0.556642 1.93462397 :BAN00046: 46 0.495621 0.556642 1.90581263 :BAN00047: 47 0.514066 0.657296 0.09528900 :BAN00048: 48 0.517076 0.681771 0.08252359 :BAN00049: 49 0.592541 0.753839 0.00000000 :BAN00050: 50 0.593011 0.753839 0.00000000 :BAN00051: 51 0.743389 0.835835 0.00000000 :BAN00052: 52 0.783684 0.837192 0.00000000 :BAN00053: 53 0.822520 0.842548 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03976 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63296 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1902 0.0261 2.1186 4.3055 0.0000 1.2945 1.2718 1.1709 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3054 0.0725 -0.2228 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: 0.3078 0.3807 0.3619 0.3956 6.1177 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.971483 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5911 0.3953 0.0566 0.4676 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.806473 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 -0.6976 0.1706 -0.5860 0.0298 -0.6592 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211738 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499156 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2739 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501545 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848276641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.245014591 Ry :2S 001: 2S -59.168421278 Ry :2PP001: 2P* -50.870722391 Ry :2P 001: 2P -49.953292049 Ry :3S 001: 3S -5.837448129 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.692 0.000 0.000 -584.692 :1S 002: 1S -860.072450125 Ry :2S 002: 2S -108.204837162 Ry :2PP002: 2P* -96.561395376 Ry :2P 002: 2P -93.874110582 Ry :3S 002: 3S -12.961746584 Ry :3PP002: 3P* -9.050706218 Ry :3P 002: 3P -8.681656663 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544890358 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.995 0.000 0.000 -765.995 :1S 004: 1S -2844.675133369 Ry :2S 004: 2S -451.659291865 Ry :2PP004: 2P* -425.873602503 Ry :2P 004: 2P -395.508248800 Ry :3S 004: 3S -95.664069796 Ry :3PP004: 3P* -84.798113986 Ry :3P 004: 3P -78.879624604 Ry :3DD004: 3D* -59.857797442 Ry :3D 004: 3D -58.591637417 Ry :4S 004: 4S -18.369931583 Ry :4PP004: 4P* -14.373122838 Ry :4P 004: 4P -13.115360762 Ry :4DD004: 4D* -6.566945045 Ry :4D 004: 4D -6.348830220 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870174 0.000000 14883.132613 14889.002787 :RTO002: 2 39.244148 0.000000 34991.567779 35030.811927 :RTO003: 3 15.201029 0.000000 304.050109 319.251138 :RTO004: 4 321.197734 0.000000 350518.818195 350840.015930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4190461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214371 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4266958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213288 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001110 :DIS : CHARGE DISTANCE ( 0.0005606 for atom 1 spin 1) 0.0002904 :BIG check (qbig,qrms,qtot) 0.187D-03 0.243D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10573 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003419 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0063 Expected 0.5740 Next 0.4055 All 0.9931 :INFO : Bounds 0.582D-01 0.200D+00 0.247D+00 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 1.006 PRED 0.574 NEXT 0.405 :INFO : DMIXM and Projections 0.582D-01 0.405D+00 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.186D-03 ANGLE= 83.3 DEGREES :DIRB : |BROYD|= 0.581D-02 |PRATT|= 0.855D-03 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4266304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.824 0.000 0.000 160.824 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.041 0.000 0.000 121.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.824 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.041000000 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 = 0.55082E+00 :EFG001: EFG = 0.90324 *10**21 V / m**2 V20 TOT/SRF= 0.78223 -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 -0.45162 0.00000 0.00000 -0.45162 0.00000 0.00000 0.00000 -0.45162 0.00000 0.00000 -0.45162 0.00000 0.00000 0.00000 0.90324 0.00000 0.00000 0.90324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.84069 *10**21 V / m**2 V20 TOT/SRF= -1.59409 -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 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 -1.84069 0.00000 0.00000 -1.84069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08733 *10**21 V / m**2 V20 TOT/SRF= 0.94166 -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 -0.54367 0.00000 0.00000 -0.54367 0.00000 0.00000 0.00000 -0.54367 0.00000 0.00000 -0.54367 0.00000 0.00000 0.00000 1.08733 0.00000 0.00000 1.08733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90299E-01 :EFG004: EFG = 3.52276 *10**21 V / m**2 V20 TOT/SRF= 3.05080 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76138 0.00000 0.00000 -1.76138 0.00000 0.00000 0.00000 -1.76138 0.00000 0.00000 -1.76138 0.00000 0.00000 0.00000 3.52276 0.00000 0.00000 3.52276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.665 0.000 0.000 743.665 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 887.342 0.000 0.000 887.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3573025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3573025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214853E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214853E-02 :DEN : DENSITY INTEGRALS = -19163.413845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19863 -0.83430 v5,v5c,v5x -1.05172 -0.29123 -0.76048 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33456 0.96946 -0.63490 v5,v5c,v5x 0.33456 0.96946 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483387 -3.3483387 -3.3442366 -3.3442366 -3.3389329 :EIG00006: -3.3380621 -1.9686026 -1.9683603 -1.9678072 -1.9678072 :EIG00011: -1.9677498 -1.9677498 -1.9676066 -1.9675868 -1.9667782 :EIG00016: -1.9667325 -1.7309706 -1.7143024 -0.7938579 -0.6957476 :EIG00021: -0.5447633 -0.5447633 -0.5183687 -0.5097035 -0.5097035 :EIG00026: -0.4253312 -0.2544871 -0.1729402 0.2470136 0.2822475 :EIG00031: 0.2865706 0.3043562 0.3043562 0.3371180 0.3371180 :EIG00036: 0.3428591 0.3917938 0.4127750 0.4127750 0.4140251 :EIG00041: 0.4140251 0.4890788 0.5269722 0.5284864 0.5551257 :EIG00046: 0.5551257 0.5693861 0.6799301 0.7538616 0.7538616 :EIG00051: 0.7580558 0.7836343 0.8341797 0.8350536 0.8365756 :EIG00056: 0.8485417 0.8485417 0.8575225 0.8575225 0.8593645 :EIG00061: 0.8625723 0.8672667 0.8672667 0.8746338 0.8831763 :EIG00066: 0.8831763 0.9005804 0.9363248 0.9635164 0.9931881 :EIG00071: 1.0110830 1.0593769 1.0801309 1.0869945 1.0869945 :EIG00076: 1.1078934 1.1078934 1.1831041 1.2508889 1.2508889 :EIG00081: 1.2674354 1.3574022 1.4378063 1.4617724 1.4617724 :EIG00086: 1.5262899 1.5314190 1.5703191 1.5761639 1.5761639 :EIG00091: 1.6789377 1.6789377 1.6921690 1.7607012 1.8687579 :EIG00096: 1.9083958 1.9083958 1.9482331 1.9675624 1.9675624 :EIG00101: 1.9687899 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 0.369355 0.421876 2.00000000 :BAN00039: 39 0.378205 0.438837 2.00000000 :BAN00040: 40 0.401686 0.440607 2.00000000 :BAN00041: 41 0.414025 0.457498 2.00000000 :BAN00042: 42 0.439880 0.493450 2.00000000 :BAN00043: 43 0.450767 0.526975 2.00000000 :BAN00044: 44 0.460289 0.546214 1.98175438 :BAN00045: 45 0.493643 0.556705 1.93456913 :BAN00046: 46 0.495687 0.556705 1.90583111 :BAN00047: 47 0.514126 0.657327 0.09529772 :BAN00048: 48 0.517141 0.681776 0.08254766 :BAN00049: 49 0.592610 0.753862 0.00000000 :BAN00050: 50 0.593080 0.753862 0.00000000 :BAN00051: 51 0.743405 0.835757 0.00000000 :BAN00052: 52 0.783634 0.837103 0.00000000 :BAN00053: 53 0.822456 0.842462 0.00000000 Energy to separate low and high energystates: 0.16763 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03981 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1897 0.0261 2.1186 4.3055 0.0000 1.2944 1.2716 1.1709 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 0.3077 0.3808 0.3619 0.3956 6.1173 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.972636 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604110.0175 0.0102 0.5402 1.0639 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5912 0.3954 0.0566 0.4677 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.808533 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 3.0150 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211828 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499323 :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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498703 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848017243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244961841 Ry :2S 001: 2S -59.168392435 Ry :2PP001: 2P* -50.870691608 Ry :2P 001: 2P -49.953261421 Ry :3S 001: 3S -5.837380064 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.692 0.000 0.000 -583.692 :1S 002: 1S -860.072534851 Ry :2S 002: 2S -108.204906545 Ry :2PP002: 2P* -96.561467812 Ry :2P 002: 2P -93.874182611 Ry :3S 002: 3S -12.961770199 Ry :3PP002: 3P* -9.050729326 Ry :3P 002: 3P -8.681678863 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544888011 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.141 0.000 0.000 -766.141 :1S 004: 1S -2844.675244877 Ry :2S 004: 2S -451.659404319 Ry :2PP004: 2P* -425.873714718 Ry :2P 004: 2P -395.508361096 Ry :3S 004: 3S -95.664183016 Ry :3PP004: 3P* -84.798227212 Ry :3P 004: 3P -78.879737731 Ry :3DD004: 3D* -59.857910659 Ry :3D 004: 3D -58.591750619 Ry :4S 004: 4S -18.370035426 Ry :4PP004: 4P* -14.373225929 Ry :4P 004: 4P -13.115462928 Ry :4DD004: 4D* -6.567045058 Ry :4D 004: 4D -6.348929906 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869552 0.000000 14883.132930 14889.002482 :RTO002: 2 39.244079 0.000000 34991.569292 35030.813371 :RTO003: 3 15.200892 0.000000 304.050056 319.250947 :RTO004: 4 321.200131 0.000000 350518.818815 350840.018946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4195777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4266304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001719 :DIS : CHARGE DISTANCE ( 0.0009344 for atom 1 spin 1) 0.0004001 :BIG check (qbig,qrms,qtot) 0.311D-03 0.371D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10582 DISTAN 0.0002165 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004262 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.1795 Expected 0.4055 Next 0.1655 All 1.2402 :INFO : Bounds 0.469D-01 0.200D+00 0.604D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.236 RED 1.180 PRED 0.405 NEXT 0.165 :INFO : DMIXM and Projections 0.469D-01 0.165D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.167D-03 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.855D-03 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.973 0.000 0.000 159.973 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.201 0.000 0.000 121.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.973 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.201000000 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 = 0.55082E+00 :EFG001: EFG = 0.90104 *10**21 V / m**2 V20 TOT/SRF= 0.78032 -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 -0.45052 0.00000 0.00000 -0.45052 0.00000 0.00000 0.00000 -0.45052 0.00000 0.00000 -0.45052 0.00000 0.00000 0.00000 0.90104 0.00000 0.00000 0.90104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.83926 *10**21 V / m**2 V20 TOT/SRF= -1.59284 -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 0.91963 0.00000 0.00000 0.91963 0.00000 0.00000 0.00000 0.91963 0.00000 0.00000 0.91963 0.00000 0.00000 0.00000 -1.83926 0.00000 0.00000 -1.83926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08494 *10**21 V / m**2 V20 TOT/SRF= 0.93958 -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 -0.54247 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 1.08494 0.00000 0.00000 1.08494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90289E-01 :EFG004: EFG = 3.51678 *10**21 V / m**2 V20 TOT/SRF= 3.04562 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75839 0.00000 0.00000 -1.75839 0.00000 0.00000 0.00000 -1.75839 0.00000 0.00000 -1.75839 0.00000 0.00000 0.00000 3.51678 0.00000 0.00000 3.51678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.714 0.000 0.000 741.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.467 0.000 0.000 886.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654958E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654958E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214873E-02 :DEN : DENSITY INTEGRALS = -19163.408431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19861 -0.83429 v5,v5c,v5x -1.05170 -0.29125 -0.76044 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33456 0.96945 -0.63489 v5,v5c,v5x 0.33456 0.96945 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483694 -3.3483694 -3.3442674 -3.3442674 -3.3389093 :EIG00006: -3.3380385 -1.9686021 -1.9683597 -1.9678099 -1.9678099 :EIG00011: -1.9677525 -1.9677525 -1.9676061 -1.9675862 -1.9667815 :EIG00016: -1.9667358 -1.7309934 -1.7143256 -0.7938621 -0.6957442 :EIG00021: -0.5447816 -0.5447816 -0.5183894 -0.5097224 -0.5097224 :EIG00026: -0.4253434 -0.2544752 -0.1729264 0.2470104 0.2822492 :EIG00031: 0.2865729 0.3043524 0.3043524 0.3371246 0.3371246 :EIG00036: 0.3428482 0.3917669 0.4127839 0.4127839 0.4140245 :EIG00041: 0.4140245 0.4890928 0.5269382 0.5284940 0.5551284 :EIG00046: 0.5551284 0.5693501 0.6799265 0.7538659 0.7538659 :EIG00051: 0.7580474 0.7836200 0.8341681 0.8350210 0.8365736 :EIG00056: 0.8485110 0.8485110 0.8574916 0.8574916 0.8593314 :EIG00061: 0.8625459 0.8672329 0.8672329 0.8746016 0.8831443 :EIG00066: 0.8831443 0.9005651 0.9363008 0.9635002 0.9931789 :EIG00071: 1.0110668 1.0593749 1.0801279 1.0869872 1.0869872 :EIG00076: 1.1078851 1.1078851 1.1831005 1.2508844 1.2508844 :EIG00081: 1.2674377 1.3573975 1.4378076 1.4617639 1.4617639 :EIG00086: 1.5262901 1.5314071 1.5703282 1.5761589 1.5761589 :EIG00091: 1.6789327 1.6789327 1.6921693 1.7606997 1.8687578 :EIG00096: 1.9083944 1.9083944 1.9482296 1.9675599 1.9675599 :EIG00101: 1.9687808 1.9909897 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369351 0.421878 2.00000000 :BAN00039: 39 0.378198 0.438837 2.00000000 :BAN00040: 40 0.401686 0.440607 2.00000000 :BAN00041: 41 0.414024 0.457482 2.00000000 :BAN00042: 42 0.439877 0.493464 2.00000000 :BAN00043: 43 0.450766 0.526941 2.00000000 :BAN00044: 44 0.460288 0.546221 1.98173820 :BAN00045: 45 0.493622 0.556708 1.93456705 :BAN00046: 46 0.495680 0.556708 1.90578313 :BAN00047: 47 0.514106 0.657325 0.09532460 :BAN00048: 48 0.517132 0.681771 0.08258703 :BAN00049: 49 0.592595 0.753866 0.00000000 :BAN00050: 50 0.593065 0.753866 0.00000000 :BAN00051: 51 0.743407 0.835728 0.00000000 :BAN00052: 52 0.783620 0.837072 0.00000000 :BAN00053: 53 0.822433 0.842431 0.00000000 Energy to separate low and high energystates: 0.16763 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03981 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1898 0.0261 2.1186 4.3055 0.0000 1.2943 1.2718 1.1710 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 0.3077 0.3808 0.3619 0.3956 6.1174 0.4808 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.989369 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5912 0.3954 0.0566 0.4677 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.808328 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212176 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499377 :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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.496873 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848510308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244939940 Ry :2S 001: 2S -59.168404367 Ry :2PP001: 2P* -50.870699649 Ry :2P 001: 2P -49.953269800 Ry :3S 001: 3S -5.837393446 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.338 0.000 0.000 -582.338 :1S 002: 1S -860.072586892 Ry :2S 002: 2S -108.204951723 Ry :2PP002: 2P* -96.561514872 Ry :2P 002: 2P -93.874229418 Ry :3S 002: 3S -12.961774151 Ry :3PP002: 3P* -9.050732769 Ry :3P 002: 3P -8.681681440 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544850963 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.182 0.000 0.000 -765.182 :1S 004: 1S -2844.675281628 Ry :2S 004: 2S -451.659444520 Ry :2PP004: 2P* -425.873754081 Ry :2P 004: 2P -395.508400747 Ry :3S 004: 3S -95.664229819 Ry :3PP004: 3P* -84.798273729 Ry :3P 004: 3P -78.879784458 Ry :3DD004: 3D* -59.857956630 Ry :3D 004: 3D -58.591796686 Ry :4S 004: 4S -18.370079580 Ry :4PP004: 4P* -14.373269542 Ry :4P 004: 4P -13.115505942 Ry :4DD004: 4D* -6.567086487 Ry :4D 004: 4D -6.348971110 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869574 0.000000 14883.132134 14889.001708 :RTO002: 2 39.243565 0.000000 34991.570725 35030.814290 :RTO003: 3 15.200783 0.000000 304.050007 319.250790 :RTO004: 4 321.201448 0.000000 350518.817961 350840.019408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4195465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213471 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002026 :DIS : CHARGE DISTANCE ( 0.0008415 for atom 1 spin 1) 0.0003400 :BIG check (qbig,qrms,qtot) 0.280D-03 0.322D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10590 DISTAN 0.0001919 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003980 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9105 Expected 0.1655 Next 0.1506 All 0.9321 :INFO : Bounds 0.504D-01 0.200D+00 0.664D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 0.911 PRED 0.165 NEXT 0.151 :INFO : DMIXM and Projections 0.504D-01 0.151D+00 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.160D-03 ANGLE= 73.6 DEGREES :DIRB : |BROYD|= 0.796D-03 |PRATT|= 0.855D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213592 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.376 0.000 0.000 159.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.285 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.285000000 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 = 0.55080E+00 :EFG001: EFG = 0.90048 *10**21 V / m**2 V20 TOT/SRF= 0.77984 -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 -0.45024 0.00000 0.00000 -0.45024 0.00000 0.00000 0.00000 -0.45024 0.00000 0.00000 -0.45024 0.00000 0.00000 0.00000 0.90048 0.00000 0.00000 0.90048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.83889 *10**21 V / m**2 V20 TOT/SRF= -1.59252 -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 0.91944 0.00000 0.00000 0.91944 0.00000 0.00000 0.00000 0.91944 0.00000 0.00000 0.91944 0.00000 0.00000 0.00000 -1.83889 0.00000 0.00000 -1.83889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08428 *10**21 V / m**2 V20 TOT/SRF= 0.93902 -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 -0.54214 0.00000 0.00000 -0.54214 0.00000 0.00000 0.00000 -0.54214 0.00000 0.00000 -0.54214 0.00000 0.00000 0.00000 1.08428 0.00000 0.00000 1.08428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90296E-01 :EFG004: EFG = 3.51535 *10**21 V / m**2 V20 TOT/SRF= 3.04438 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75767 0.00000 0.00000 -1.75767 0.00000 0.00000 0.00000 -1.75767 0.00000 0.00000 -1.75767 0.00000 0.00000 0.00000 3.51535 0.00000 0.00000 3.51535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.318 0.000 0.000 741.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.996 0.000 0.000 885.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025466E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214850E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214850E-02 :DEN : DENSITY INTEGRALS = -19163.408587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19861 -0.83429 v5,v5c,v5x -1.05171 -0.29128 -0.76043 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33456 0.96945 -0.63489 v5,v5c,v5x 0.33456 0.96945 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483906 -3.3483906 -3.3442887 -3.3442887 -3.3389130 :EIG00006: -3.3380423 -1.9686008 -1.9683585 -1.9678096 -1.9678096 :EIG00011: -1.9677522 -1.9677522 -1.9676049 -1.9675850 -1.9667815 :EIG00016: -1.9667357 -1.7309875 -1.7143198 -0.7938568 -0.6957382 :EIG00021: -0.5447751 -0.5447751 -0.5183851 -0.5097159 -0.5097159 :EIG00026: -0.4253392 -0.2544787 -0.1729276 0.2470114 0.2822432 :EIG00031: 0.2865798 0.3043574 0.3043574 0.3371182 0.3371182 :EIG00036: 0.3428385 0.3917450 0.4127774 0.4127774 0.4140282 :EIG00041: 0.4140282 0.4890860 0.5269142 0.5284886 0.5551188 :EIG00046: 0.5551188 0.5693266 0.6799250 0.7538627 0.7538627 :EIG00051: 0.7580492 0.7836240 0.8341571 0.8350267 0.8365724 :EIG00056: 0.8485172 0.8485172 0.8574962 0.8574962 0.8593362 :EIG00061: 0.8625489 0.8672375 0.8672375 0.8746061 0.8831504 :EIG00066: 0.8831504 0.9005707 0.9363034 0.9635040 0.9931822 :EIG00071: 1.0110731 1.0593722 1.0801303 1.0869854 1.0869854 :EIG00076: 1.1078869 1.1078869 1.1831027 1.2508845 1.2508845 :EIG00081: 1.2674405 1.3573949 1.4378059 1.4617622 1.4617622 :EIG00086: 1.5262839 1.5314085 1.5703258 1.5761539 1.5761539 :EIG00091: 1.6789350 1.6789350 1.6921605 1.7606991 1.8687563 :EIG00096: 1.9083921 1.9083921 1.9482322 1.9675597 1.9675597 :EIG00101: 1.9687804 1.9909892 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369344 0.421883 2.00000000 :BAN00039: 39 0.378194 0.438827 2.00000000 :BAN00040: 40 0.401690 0.440596 2.00000000 :BAN00041: 41 0.414028 0.457464 2.00000000 :BAN00042: 42 0.439864 0.493457 2.00000000 :BAN00043: 43 0.450758 0.526917 2.00000000 :BAN00044: 44 0.460283 0.546217 1.98173327 :BAN00045: 45 0.493603 0.556698 1.93457680 :BAN00046: 46 0.495667 0.556698 1.90576787 :BAN00047: 47 0.514091 0.657319 0.09533262 :BAN00048: 48 0.517119 0.681769 0.08259634 :BAN00049: 49 0.592578 0.753863 0.00000000 :BAN00050: 50 0.593049 0.753863 0.00000000 :BAN00051: 51 0.743404 0.835732 0.00000000 :BAN00052: 52 0.783624 0.837078 0.00000000 :BAN00053: 53 0.822436 0.842437 0.00000000 Energy to separate low and high energystates: 0.16762 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03980 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1899 0.0261 2.1186 4.3055 0.0000 1.2942 1.2719 1.1710 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 0.3077 0.3808 0.3619 0.3956 6.1175 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.994782 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5911 0.3954 0.0566 0.4677 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.807868 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212300 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499361 :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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.496591 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848764488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244937502 Ry :2S 001: 2S -59.168412290 Ry :2PP001: 2P* -50.870706244 Ry :2P 001: 2P -49.953276513 Ry :3S 001: 3S -5.837408661 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.014 0.000 0.000 -582.014 :1S 002: 1S -860.072592329 Ry :2S 002: 2S -108.204957633 Ry :2PP002: 2P* -96.561520870 Ry :2P 002: 2P -93.874235403 Ry :3S 002: 3S -12.961773836 Ry :3PP002: 3P* -9.050732349 Ry :3P 002: 3P -8.681680873 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544843559 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.716 0.000 0.000 -764.716 :1S 004: 1S -2844.675270141 Ry :2S 004: 2S -451.659434594 Ry :2PP004: 2P* -425.873743787 Ry :2P 004: 2P -395.508390580 Ry :3S 004: 3S -95.664223137 Ry :3PP004: 3P* -84.798266893 Ry :3P 004: 3P -78.879777768 Ry :3DD004: 3D* -59.857949511 Ry :3D 004: 3D -58.591789622 Ry :4S 004: 4S -18.370074775 Ry :4PP004: 4P* -14.373264714 Ry :4P 004: 4P -13.115501121 Ry :4DD004: 4D* -6.567081585 Ry :4D 004: 4D -6.348966205 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869672 0.000000 14883.131749 14889.001421 :RTO002: 2 39.243426 0.000000 34991.570970 35030.814396 :RTO003: 3 15.200782 0.000000 304.050002 319.250783 :RTO004: 4 321.201395 0.000000 350518.817326 350840.018722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4194527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213592 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000415 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001865 :DIS : CHARGE DISTANCE ( 0.0007525 for atom 1 spin 1) 0.0002984 :BIG check (qbig,qrms,qtot) 0.251D-03 0.285D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10592 DISTAN 0.0001831 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003781 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9519 Expected 0.1506 Next 0.0730 All 0.9500 :INFO : Bounds 0.530D-01 0.200D+00 0.137D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 0.952 PRED 0.151 NEXT 0.073 :INFO : DMIXM and Projections 0.530D-01 0.730D-01 :DIRP : |BROYD|= 0.601D-03 |PRATT|= 0.162D-03 ANGLE= 102.1 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.856D-03 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213315 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.304 0.000 0.000 159.304 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.280 0.000 0.000 121.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.304 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.304000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.280000000 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 = 0.55077E+00 :EFG001: EFG = 0.90713 *10**21 V / m**2 V20 TOT/SRF= 0.78559 -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 -0.45356 0.00000 0.00000 -0.45356 0.00000 0.00000 0.00000 -0.45356 0.00000 0.00000 -0.45356 0.00000 0.00000 0.00000 0.90713 0.00000 0.00000 0.90713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83833 *10**21 V / m**2 V20 TOT/SRF= -1.59204 -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 0.91917 0.00000 0.00000 0.91917 0.00000 0.00000 0.00000 0.91917 0.00000 0.00000 0.91917 0.00000 0.00000 0.00000 -1.83833 0.00000 0.00000 -1.83833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08334 *10**21 V / m**2 V20 TOT/SRF= 0.93820 -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 -0.54167 0.00000 0.00000 -0.54167 0.00000 0.00000 0.00000 -0.54167 0.00000 0.00000 -0.54167 0.00000 0.00000 0.00000 1.08334 0.00000 0.00000 1.08334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90315E-01 :EFG004: EFG = 3.51106 *10**21 V / m**2 V20 TOT/SRF= 3.04067 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75553 0.00000 0.00000 -1.75553 0.00000 0.00000 0.00000 -1.75553 0.00000 0.00000 -1.75553 0.00000 0.00000 0.00000 3.51106 0.00000 0.00000 3.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.273 0.000 0.000 741.273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.984 0.000 0.000 884.984 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214749E-02 :DEN : DENSITY INTEGRALS = -19163.413804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19862 -0.83429 v5,v5c,v5x -1.05171 -0.29130 -0.76041 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33455 0.96944 -0.63489 v5,v5c,v5x 0.33455 0.96944 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483896 -3.3483896 -3.3442875 -3.3442875 -3.3389138 :EIG00006: -3.3380430 -1.9686064 -1.9683640 -1.9678155 -1.9678155 :EIG00011: -1.9677581 -1.9677581 -1.9676104 -1.9675905 -1.9667874 :EIG00016: -1.9667417 -1.7309615 -1.7142934 -0.7938538 -0.6957427 :EIG00021: -0.5447519 -0.5447519 -0.5183641 -0.5096919 -0.5096919 :EIG00026: -0.4253268 -0.2544918 -0.1729402 0.2470110 0.2822340 :EIG00031: 0.2865816 0.3043589 0.3043589 0.3371083 0.3371083 :EIG00036: 0.3428319 0.3917369 0.4127650 0.4127650 0.4140257 :EIG00041: 0.4140257 0.4890806 0.5269109 0.5284845 0.5551110 :EIG00046: 0.5551110 0.5693229 0.6799211 0.7538577 0.7538577 :EIG00051: 0.7580592 0.7836401 0.8341530 0.8350593 0.8365709 :EIG00056: 0.8485505 0.8485505 0.8575258 0.8575258 0.8593668 :EIG00061: 0.8625727 0.8672696 0.8672696 0.8746361 0.8831849 :EIG00066: 0.8831849 0.9005882 0.9363264 0.9635200 0.9931953 :EIG00071: 1.0110939 1.0593707 1.0801330 1.0869861 1.0869861 :EIG00076: 1.1078943 1.1078943 1.1831078 1.2508843 1.2508843 :EIG00081: 1.2674423 1.3573952 1.4378025 1.4617634 1.4617634 :EIG00086: 1.5262750 1.5314140 1.5703145 1.5761487 1.5761487 :EIG00091: 1.6789378 1.6789378 1.6921469 1.7607007 1.8687528 :EIG00096: 1.9083882 1.9083882 1.9482389 1.9675588 1.9675588 :EIG00101: 1.9687826 1.9909982 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369337 0.421881 2.00000000 :BAN00039: 39 0.378190 0.438820 2.00000000 :BAN00040: 40 0.401688 0.440587 2.00000000 :BAN00041: 41 0.414026 0.457457 2.00000000 :BAN00042: 42 0.439855 0.493452 2.00000000 :BAN00043: 43 0.450752 0.526914 2.00000000 :BAN00044: 44 0.460278 0.546212 1.98173147 :BAN00045: 45 0.493598 0.556690 1.93457911 :BAN00046: 46 0.495661 0.556690 1.90576577 :BAN00047: 47 0.514086 0.657315 0.09532558 :BAN00048: 48 0.517114 0.681765 0.08259167 :BAN00049: 49 0.592574 0.753858 0.00000000 :BAN00050: 50 0.593044 0.753858 0.00000000 :BAN00051: 51 0.743402 0.835761 0.00000000 :BAN00052: 52 0.783640 0.837110 0.00000000 :BAN00053: 53 0.822459 0.842468 0.00000000 Energy to separate low and high energystates: 0.16761 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03979 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1899 0.0261 2.1186 4.3055 0.0000 1.2942 1.2719 1.1710 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 0.3077 0.3807 0.3619 0.3956 6.1174 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.993766 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5912 0.3954 0.0566 0.4677 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.807646 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 3.0150 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212474 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499296 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.495832 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848770113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244891887 Ry :2S 001: 2S -59.168384953 Ry :2PP001: 2P* -50.870676347 Ry :2P 001: 2P -49.953246847 Ry :3S 001: 3S -5.837406675 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.881 0.000 0.000 -581.881 :1S 002: 1S -860.072577742 Ry :2S 002: 2S -108.204949886 Ry :2PP002: 2P* -96.561511886 Ry :2P 002: 2P -93.874226581 Ry :3S 002: 3S -12.961779168 Ry :3PP002: 3P* -9.050737682 Ry :3P 002: 3P -8.681686396 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544878473 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.783 0.000 0.000 -763.783 :1S 004: 1S -2844.675205314 Ry :2S 004: 2S -451.659373623 Ry :2PP004: 2P* -425.873681938 Ry :2P 004: 2P -395.508329040 Ry :3S 004: 3S -95.664170564 Ry :3PP004: 3P* -84.798213894 Ry :3P 004: 3P -78.879725232 Ry :3DD004: 3D* -59.857895753 Ry :3D 004: 3D -58.591736024 Ry :4S 004: 4S -18.370033241 Ry :4PP004: 4P* -14.373223592 Ry :4P 004: 4P -13.115460600 Ry :4DD004: 4D* -6.567042209 Ry :4D 004: 4D -6.348927028 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869782 0.000000 14883.130865 14889.000647 :RTO002: 2 39.243534 0.000000 34991.570670 35030.814204 :RTO003: 3 15.200912 0.000000 304.050029 319.250941 :RTO004: 4 321.200227 0.000000 350518.815327 350840.015554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4194295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214041 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213315 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001202 :DIS : CHARGE DISTANCE ( 0.0007653 for atom 1 spin 1) 0.0002900 :BIG check (qbig,qrms,qtot) 0.255D-03 0.285D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10602 DISTAN 0.0001925 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003887 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0398 Expected 0.0730 Next 0.0641 All 1.0291 :INFO : Bounds 0.515D-01 0.200D+00 0.156D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.328 RED 1.040 PRED 0.073 NEXT 0.064 :INFO : DMIXM and Projections 0.515D-01 0.641D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.166D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.856D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.392 0.000 0.000 159.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.201 0.000 0.000 121.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.201000000 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 = 0.55076E+00 :EFG001: EFG = 0.90850 *10**21 V / m**2 V20 TOT/SRF= 0.78678 -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 -0.45425 0.00000 0.00000 -0.45425 0.00000 0.00000 0.00000 -0.45425 0.00000 0.00000 -0.45425 0.00000 0.00000 0.00000 0.90850 0.00000 0.00000 0.90850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83816 *10**21 V / m**2 V20 TOT/SRF= -1.59190 -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 0.91908 0.00000 0.00000 0.91908 0.00000 0.00000 0.00000 0.91908 0.00000 0.00000 0.91908 0.00000 0.00000 0.00000 -1.83816 0.00000 0.00000 -1.83816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08312 *10**21 V / m**2 V20 TOT/SRF= 0.93801 -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 -0.54156 0.00000 0.00000 -0.54156 0.00000 0.00000 0.00000 -0.54156 0.00000 0.00000 -0.54156 0.00000 0.00000 0.00000 1.08312 0.00000 0.00000 1.08312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90318E-01 :EFG004: EFG = 3.51001 *10**21 V / m**2 V20 TOT/SRF= 3.03976 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75500 0.00000 0.00000 -1.75500 0.00000 0.00000 0.00000 -1.75500 0.00000 0.00000 -1.75500 0.00000 0.00000 0.00000 3.51001 0.00000 0.00000 3.51001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.200 0.000 0.000 741.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.751 0.000 0.000 884.751 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214733E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214733E-02 :DEN : DENSITY INTEGRALS = -19163.414822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19862 -0.83429 v5,v5c,v5x -1.05170 -0.29130 -0.76040 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33455 0.96944 -0.63489 v5,v5c,v5x 0.33455 0.96944 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483915 -3.3483915 -3.3442895 -3.3442895 -3.3389146 :EIG00006: -3.3380438 -1.9686048 -1.9683624 -1.9678140 -1.9678140 :EIG00011: -1.9677566 -1.9677566 -1.9676087 -1.9675888 -1.9667859 :EIG00016: -1.9667402 -1.7309569 -1.7142887 -0.7938520 -0.6957417 :EIG00021: -0.5447476 -0.5447476 -0.5183604 -0.5096876 -0.5096876 :EIG00026: -0.4253241 -0.2544939 -0.1729419 0.2470116 0.2822320 :EIG00031: 0.2865834 0.3043604 0.3043604 0.3371060 0.3371060 :EIG00036: 0.3428302 0.3917334 0.4127624 0.4127624 0.4140266 :EIG00041: 0.4140266 0.4890786 0.5269080 0.5284830 0.5551087 :EIG00046: 0.5551087 0.5693199 0.6799206 0.7538565 0.7538565 :EIG00051: 0.7580607 0.7836428 0.8341513 0.8350649 0.8365706 :EIG00056: 0.8485562 0.8485562 0.8575307 0.8575307 0.8593719 :EIG00061: 0.8625766 0.8672750 0.8672750 0.8746412 0.8831908 :EIG00066: 0.8831908 0.9005914 0.9363301 0.9635230 0.9931975 :EIG00071: 1.0110978 1.0593700 1.0801340 1.0869861 1.0869861 :EIG00076: 1.1078957 1.1078957 1.1831091 1.2508844 1.2508844 :EIG00081: 1.2674428 1.3573951 1.4378020 1.4617634 1.4617634 :EIG00086: 1.5262728 1.5314150 1.5703123 1.5761472 1.5761472 :EIG00091: 1.6789388 1.6789388 1.6921439 1.7607006 1.8687520 :EIG00096: 1.9083872 1.9083872 1.9482401 1.9675588 1.9675588 :EIG00101: 1.9687828 1.9909997 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369335 0.421882 2.00000000 :BAN00039: 39 0.378190 0.438818 2.00000000 :BAN00040: 40 0.401689 0.440584 2.00000000 :BAN00041: 41 0.414027 0.457454 2.00000000 :BAN00042: 42 0.439852 0.493450 2.00000000 :BAN00043: 43 0.450751 0.526911 2.00000000 :BAN00044: 44 0.460277 0.546210 1.98173176 :BAN00045: 45 0.493595 0.556688 1.93458233 :BAN00046: 46 0.495659 0.556688 1.90576703 :BAN00047: 47 0.514084 0.657314 0.09532645 :BAN00048: 48 0.517112 0.681764 0.08259242 :BAN00049: 49 0.592571 0.753857 0.00000000 :BAN00050: 50 0.593042 0.753857 0.00000000 :BAN00051: 51 0.743401 0.835766 0.00000000 :BAN00052: 52 0.783643 0.837116 0.00000000 :BAN00053: 53 0.822462 0.842474 0.00000000 Energy to separate low and high energystates: 0.16761 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03979 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 38.983186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.6940 8.862827.9637 0.3822 3.3966 5.4661 0.0000 2.5352 5.245715.3205 4.8624 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 1.6067 0.3786 2.8006 0.3712 27.8913 0.3995 0.3761 0.3799 :VZZ001: EFG INSIDE SPHERE 1 = 325.924081 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 29.886466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.888916.116111.7369 0.1307 2.681913.4342 0.0000 2.5632 2.0338 2.4203 4.7196 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7762 0.3887 16.1032 0.3720 1.7761 0.3723 0.1304 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 632.610211 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 36.441537 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.115732.9764 1.1813 0.124917.100515.8759 0.0000 0.2741 0.0396 0.0352 0.8324 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2585 0.3863 32.8058 0.3557 1.1515 0.3690 0.1160 0.3806 :VZZ003: EFG INSIDE SPHERE 3 = -330.917155 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 53.483357 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.1774 7.539117.336826.3646 2.3510 5.1881 0.0000 1.8491 5.9992 1.8246 7.6639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.3253 0.3663 2.7676 0.3595 17.3170 0.3667 26.3585 0.4001 :VZZ004: EFG INSIDE SPHERE 4 = 185.923723 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.934417 :SUM : SUM OF EIGENVALUES = -81.848736566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244885042 Ry :2S 001: 2S -59.168381747 Ry :2PP001: 2P* -50.870672640 Ry :2P 001: 2P -49.953243184 Ry :3S 001: 3S -5.837407952 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.805 0.000 0.000 -581.805 :1S 002: 1S -860.072570509 Ry :2S 002: 2S -108.204944639 Ry :2PP002: 2P* -96.561506290 Ry :2P 002: 2P -93.874221030 Ry :3S 002: 3S -12.961777462 Ry :3PP002: 3P* -9.050735979 Ry :3P 002: 3P -8.681684746 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544880574 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 -2844.675194214 Ry :2S 004: 2S -451.659363248 Ry :2PP004: 2P* -425.873671392 Ry :2P 004: 2P -395.508318554 Ry :3S 004: 3S -95.664161828 Ry :3PP004: 3P* -84.798205075 Ry :3P 004: 3P -78.879716501 Ry :3DD004: 3D* -59.857886785 Ry :3D 004: 3D -58.591727086 Ry :4S 004: 4S -18.370026452 Ry :4PP004: 4P* -14.373216863 Ry :4P 004: 4P -13.115453966 Ry :4DD004: 4D* -6.567035740 Ry :4D 004: 4D -6.348920589 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 27.521944 0.000000 14883.130676 14910.652621 :RTO002: 2 72.354088 0.000000 34991.570589 35063.924677 :RTO003: 3 18.585719 0.000000 304.050031 322.635750 :RTO004: 4 399.752837 0.000000 350518.814930 350918.567767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 125.2982530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 50.9823417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 47.8857053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 38.4415369 :NTO004: TOTAL CHARGE IN SPHERE 4 = 99.4808466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 598.87911 0.41411 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213276 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 18.1782451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 15.8421555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 22.7261890 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 32.2100887 :DIS : CHARGE DISTANCE (32.2100887 for atom 4 spin 1) 22.2391696 :BIG check (qbig,qrms,qtot) 0.107D+02 0.163D+02 0.222D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10604 DISTAN 10.5383090 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 9.3880319 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction ******** Expected 0.0641 Next 0.0001 All ******** :INFO : Bounds 0.258D-01 0.200D+00 0.100D+03 0.258D-01 :DIRM : MEMORY 8/8 RESCALE 4.113 RED ******** PRED 0.064 NEXT 0.000 :INFO : DMIXM and Projections 0.258D-01 0.673D-04 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.433D+01 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.688D-02 |PRATT|= 0.110D+02 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4262209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213902 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.395 0.000 0.000 159.395 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.187 0.000 0.000 121.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.395 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.395000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.187000000 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 = 0.55069E+00 :EFG001: EFG = 0.89754 *10**21 V / m**2 V20 TOT/SRF= 0.77730 -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 -0.44877 0.00000 0.00000 -0.44877 0.00000 0.00000 0.00000 -0.44877 0.00000 0.00000 -0.44877 0.00000 0.00000 0.00000 0.89754 0.00000 0.00000 0.89754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83935 *10**21 V / m**2 V20 TOT/SRF= -1.59292 -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 0.91967 0.00000 0.00000 0.91967 0.00000 0.00000 0.00000 0.91967 0.00000 0.00000 0.91967 0.00000 0.00000 0.00000 -1.83935 0.00000 0.00000 -1.83935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63968E+00 :EFG003: EFG = 1.08620 *10**21 V / m**2 V20 TOT/SRF= 0.94068 -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 -0.54310 0.00000 0.00000 -0.54310 0.00000 0.00000 0.00000 -0.54310 0.00000 0.00000 -0.54310 0.00000 0.00000 0.00000 1.08620 0.00000 0.00000 1.08620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90354E-01 :EFG004: EFG = 3.52548 *10**21 V / m**2 V20 TOT/SRF= 3.05315 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76274 0.00000 0.00000 -1.76274 0.00000 0.00000 0.00000 -1.76274 0.00000 0.00000 -1.76274 0.00000 0.00000 0.00000 3.52548 0.00000 0.00000 3.52548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.323 0.000 0.000 743.323 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 885.341 0.000 0.000 885.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655101E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655101E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214779E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214779E-02 :DEN : DENSITY INTEGRALS = -19163.427445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19871 -0.29140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19871 -0.83429 v5,v5c,v5x -1.05183 -0.29140 -0.76043 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96943 -0.63488 v5,v5c,v5x 0.33455 0.96943 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484191 -3.3484191 -3.3443169 -3.3443169 -3.3389621 :EIG00006: -3.3380913 -1.9685975 -1.9683552 -1.9678054 -1.9678054 :EIG00011: -1.9677479 -1.9677479 -1.9676016 -1.9675817 -1.9667771 :EIG00016: -1.9667313 -1.7308890 -1.7142212 -0.7937767 -0.6956563 :EIG00021: -0.5446857 -0.5446857 -0.5183052 -0.5096263 -0.5096263 :EIG00026: -0.4252673 -0.2545302 -0.1729728 0.2470446 0.2821995 :EIG00031: 0.2866529 0.3044318 0.3044318 0.3370756 0.3370756 :EIG00036: 0.3428193 0.3916947 0.4127244 0.4127244 0.4140967 :EIG00041: 0.4140967 0.4890290 0.5268698 0.5284491 0.5550686 :EIG00046: 0.5550686 0.5692951 0.6799278 0.7538413 0.7538413 :EIG00051: 0.7580834 0.7836893 0.8341230 0.8351563 0.8365696 :EIG00056: 0.8486435 0.8486435 0.8576141 0.8576141 0.8594598 :EIG00061: 0.8626426 0.8673634 0.8673634 0.8747271 0.8832821 :EIG00066: 0.8832821 0.9006409 0.9363932 0.9635690 0.9932372 :EIG00071: 1.0111509 1.0593658 1.0801584 1.0869928 1.0869928 :EIG00076: 1.1079235 1.1079235 1.1831260 1.2509024 1.2509024 :EIG00081: 1.2674639 1.3573857 1.4377847 1.4617702 1.4617702 :EIG00086: 1.5262476 1.5314394 1.5702844 1.5761363 1.5761363 :EIG00091: 1.6789683 1.6789683 1.6921042 1.7606951 1.8687453 :EIG00096: 1.9083795 1.9083795 1.9482537 1.9675639 1.9675639 :EIG00101: 1.9687990 1.9910290 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369317 0.421952 2.00000000 :BAN00039: 39 0.378211 0.438778 2.00000000 :BAN00040: 40 0.401759 0.440540 2.00000000 :BAN00041: 41 0.414097 0.457417 2.00000000 :BAN00042: 42 0.439810 0.493400 2.00000000 :BAN00043: 43 0.450728 0.526873 2.00000000 :BAN00044: 44 0.460266 0.546185 1.98173325 :BAN00045: 45 0.493555 0.556649 1.93460914 :BAN00046: 46 0.495624 0.556649 1.90576625 :BAN00047: 47 0.514051 0.657295 0.09531799 :BAN00048: 48 0.517075 0.681767 0.08257338 :BAN00049: 49 0.592538 0.753841 0.00000000 :BAN00050: 50 0.593009 0.753841 0.00000000 :BAN00051: 51 0.743391 0.835844 0.00000000 :BAN00052: 52 0.783689 0.837204 0.00000000 :BAN00053: 53 0.822526 0.842559 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03976 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63296 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1901 0.0261 2.1186 4.3055 0.0000 1.2943 1.2719 1.1710 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3054 0.0725 -0.2228 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: 0.3078 0.3807 0.3619 0.3956 6.1176 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.987441 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5911 0.3953 0.0566 0.4676 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.807645 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212491 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499205 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.499135 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847851773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244938331 Ry :2S 001: 2S -59.168386720 Ry :2PP001: 2P* -50.870682623 Ry :2P 001: 2P -49.953252741 Ry :3S 001: 3S -5.837439247 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.192 0.000 0.000 -583.192 :1S 002: 1S -860.072517005 Ry :2S 002: 2S -108.204898302 Ry :2PP002: 2P* -96.561458292 Ry :2P 002: 2P -93.874173258 Ry :3S 002: 3S -12.961765726 Ry :3PP002: 3P* -9.050724867 Ry :3P 002: 3P -8.681674437 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544765301 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.331 0.000 0.000 -764.331 :1S 004: 1S -2844.675087949 Ry :2S 004: 2S -451.659250807 Ry :2PP004: 2P* -425.873560361 Ry :2P 004: 2P -395.508207032 Ry :3S 004: 3S -95.664039176 Ry :3PP004: 3P* -84.798082853 Ry :3P 004: 3P -78.879594007 Ry :3DD004: 3D* -59.857765357 Ry :3D 004: 3D -58.591605522 Ry :4S 004: 4S -18.369912068 Ry :4PP004: 4P* -14.373103681 Ry :4P 004: 4P -13.115342151 Ry :4DD004: 4D* -6.566927412 Ry :4D 004: 4D -6.348812764 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870211 0.000000 14883.131188 14889.001398 :RTO002: 2 39.243758 0.000000 34991.569238 35030.812996 :RTO003: 3 15.200740 0.000000 304.050024 319.250765 :RTO004: 4 321.197551 0.000000 350518.815505 350840.013056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4194294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0413381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212815 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4262209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213902 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000929 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001069 :DIS : CHARGE DISTANCE ( 0.0006423 for atom 1 spin 1) 0.0002628 :BIG check (qbig,qrms,qtot) 0.214D-03 0.244D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10563 DISTAN 0.0001522 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003106 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.0781 All 0.0000 :INFO : Bounds 0.515D-01 0.200D+00 0.128D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.139 RED 0.000 PRED 0.000 NEXT 0.078 :INFO : DMIXM and Projections 0.515D-01 0.781D-01 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.126D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.687D-02 |PRATT|= 0.683D-03 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.131 0.000 0.000 160.131 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.010 0.000 0.000 121.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.131 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.010000000 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 = 0.55076E+00 :EFG001: EFG = 0.90896 *10**21 V / m**2 V20 TOT/SRF= 0.78719 -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 -0.45448 0.00000 0.00000 -0.45448 0.00000 0.00000 0.00000 -0.45448 0.00000 0.00000 -0.45448 0.00000 0.00000 0.00000 0.90896 0.00000 0.00000 0.90896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.83792 *10**21 V / m**2 V20 TOT/SRF= -1.59168 -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 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 -1.83792 0.00000 0.00000 -1.83792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08299 *10**21 V / m**2 V20 TOT/SRF= 0.93789 -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 -0.54149 0.00000 0.00000 -0.54149 0.00000 0.00000 0.00000 -0.54149 0.00000 0.00000 -0.54149 0.00000 0.00000 0.00000 1.08299 0.00000 0.00000 1.08299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90322E-01 :EFG004: EFG = 3.51003 *10**21 V / m**2 V20 TOT/SRF= 3.03978 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 3.51003 0.00000 0.00000 3.51003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.250 0.000 0.000 741.250 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4030936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569801E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654502E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654502E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214731E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214731E-02 :DEN : DENSITY INTEGRALS = -19163.417038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19863 -0.83429 v5,v5c,v5x -1.05170 -0.29130 -0.76040 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33455 0.96944 -0.63489 v5,v5c,v5x 0.33455 0.96944 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483925 -3.3483925 -3.3442904 -3.3442904 -3.3389176 :EIG00006: -3.3380468 -1.9686083 -1.9683659 -1.9678175 -1.9678175 :EIG00011: -1.9677601 -1.9677601 -1.9676122 -1.9675924 -1.9667894 :EIG00016: -1.9667437 -1.7309466 -1.7142785 -0.7938419 -0.6957300 :EIG00021: -0.5447390 -0.5447390 -0.5183525 -0.5096791 -0.5096791 :EIG00026: -0.4253160 -0.2544986 -0.1729475 0.2470159 0.2822272 :EIG00031: 0.2865926 0.3043696 0.3043696 0.3371027 0.3371027 :EIG00036: 0.3428301 0.3917309 0.4127578 0.4127578 0.4140362 :EIG00041: 0.4140362 0.4890748 0.5269064 0.5284794 0.5551050 :EIG00046: 0.5551050 0.5693186 0.6799199 0.7538534 0.7538534 :EIG00051: 0.7580633 0.7836493 0.8341490 0.8350798 0.8365699 :EIG00056: 0.8485707 0.8485707 0.8575444 0.8575444 0.8593857 :EIG00061: 0.8625874 0.8672898 0.8672898 0.8746553 0.8832062 :EIG00066: 0.8832062 0.9005965 0.9363414 0.9635287 0.9932043 :EIG00071: 1.0111042 1.0593701 1.0801362 1.0869868 1.0869868 :EIG00076: 1.1078995 1.1078995 1.1831104 1.2508858 1.2508858 :EIG00081: 1.2674456 1.3573942 1.4377984 1.4617633 1.4617633 :EIG00086: 1.5262689 1.5314157 1.5703073 1.5761452 1.5761452 :EIG00091: 1.6789412 1.6789412 1.6921396 1.7606996 1.8687507 :EIG00096: 1.9083853 1.9083853 1.9482410 1.9675579 1.9675579 :EIG00101: 1.9687838 1.9910038 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369333 0.421892 2.00000000 :BAN00039: 39 0.378193 0.438814 2.00000000 :BAN00040: 40 0.401699 0.440580 2.00000000 :BAN00041: 41 0.414036 0.457452 2.00000000 :BAN00042: 42 0.439849 0.493446 2.00000000 :BAN00043: 43 0.450748 0.526909 2.00000000 :BAN00044: 44 0.460275 0.546208 1.98173199 :BAN00045: 45 0.493593 0.556684 1.93458300 :BAN00046: 46 0.495656 0.556684 1.90576835 :BAN00047: 47 0.514081 0.657312 0.09532564 :BAN00048: 48 0.517109 0.681764 0.08259102 :BAN00049: 49 0.592569 0.753853 0.00000000 :BAN00050: 50 0.593039 0.753853 0.00000000 :BAN00051: 51 0.743399 0.835778 0.00000000 :BAN00052: 52 0.783649 0.837130 0.00000000 :BAN00053: 53 0.822472 0.842488 0.00000000 Energy to separate low and high energystates: 0.16761 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03979 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1899 0.0261 2.1186 4.3055 0.0000 1.2943 1.2719 1.1710 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3054 0.0725 -0.2227 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: 0.3078 0.3807 0.3619 0.3956 6.1174 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.993298 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.604010.0175 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5912 0.3954 0.0566 0.4677 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.807634 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 1.4813 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212626 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499274 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3643 0.3258 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.495586 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848636625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244883218 Ry :2S 001: 2S -59.168380313 Ry :2PP001: 2P* -50.870671115 Ry :2P 001: 2P -49.953241668 Ry :3S 001: 3S -5.837409336 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.840 0.000 0.000 -581.840 :1S 002: 1S -860.072571287 Ry :2S 002: 2S -108.204946154 Ry :2PP002: 2P* -96.561507674 Ry :2P 002: 2P -93.874222431 Ry :3S 002: 3S -12.961780727 Ry :3PP002: 3P* -9.050739274 Ry :3P 002: 3P -8.681688079 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544862458 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.396 0.000 0.000 -763.396 :1S 004: 1S -2844.675168614 Ry :2S 004: 2S -451.659337823 Ry :2PP004: 2P* -425.873645921 Ry :2P 004: 2P -395.508293099 Ry :3S 004: 3S -95.664137296 Ry :3PP004: 3P* -84.798180487 Ry :3P 004: 3P -78.879691999 Ry :3DD004: 3D* -59.857862099 Ry :3D 004: 3D -58.591702424 Ry :4S 004: 4S -18.370005859 Ry :4PP004: 4P* -14.373196539 Ry :4P 004: 4P -13.115433981 Ry :4DD004: 4D* -6.567016529 Ry :4D 004: 4D -6.348901494 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869830 0.000000 14883.130614 14889.000444 :RTO002: 2 39.243550 0.000000 34991.570528 35030.814078 :RTO003: 3 15.200894 0.000000 304.050027 319.250920 :RTO004: 4 321.199529 0.000000 350518.814454 350840.013983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4194728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213906 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000445 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000931 :DIS : CHARGE DISTANCE ( 0.0007703 for atom 1 spin 1) 0.0002785 :BIG check (qbig,qrms,qtot) 0.257D-03 0.284D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0001962 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003899 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 1.2722 Expected 0.0781 Next 0.5129 All 1.2566 :INFO : Bounds 0.410D-01 0.200D+00 0.195D+00 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 4.324 RED 1.272 PRED 0.078 NEXT 0.513 :INFO : DMIXM and Projections 0.410D-01 0.513D+00 :DIRP : |BROYD|= 0.242D-02 |PRATT|= 0.135D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.115D-01 |PRATT|= 0.684D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4265475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477130 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.410 0.000 0.000 159.410 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.149 0.000 0.000 121.149 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.410 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.149 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.149000000 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 = 0.55058E+00 :EFG001: EFG = 0.88836 *10**21 V / m**2 V20 TOT/SRF= 0.76934 -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 -0.44418 0.00000 0.00000 -0.44418 0.00000 0.00000 0.00000 -0.44418 0.00000 0.00000 -0.44418 0.00000 0.00000 0.00000 0.88836 0.00000 0.00000 0.88836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.83877 *10**21 V / m**2 V20 TOT/SRF= -1.59242 -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 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 -1.83877 0.00000 0.00000 -1.83877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63971E+00 :EFG003: EFG = 1.08305 *10**21 V / m**2 V20 TOT/SRF= 0.93795 -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 -0.54152 0.00000 0.00000 -0.54152 0.00000 0.00000 0.00000 -0.54152 0.00000 0.00000 -0.54152 0.00000 0.00000 0.00000 1.08305 0.00000 0.00000 1.08305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90401E-01 :EFG004: EFG = 3.52200 *10**21 V / m**2 V20 TOT/SRF= 3.05014 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76100 0.00000 0.00000 -1.76100 0.00000 0.00000 0.00000 -1.76100 0.00000 0.00000 -1.76100 0.00000 0.00000 0.00000 3.52200 0.00000 0.00000 3.52200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.293 0.000 0.000 741.293 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 883.296 0.000 0.000 883.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563744E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214634E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214634E-02 :DEN : DENSITY INTEGRALS = -19163.420132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29162 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63559 0.19870 -0.83429 v5,v5c,v5x -1.05196 -0.29162 -0.76034 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33456 0.96944 -0.63488 v5,v5c,v5x 0.33456 0.96944 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485525 -3.3485525 -3.3444504 -3.3444504 -3.3389802 :EIG00006: -3.3381093 -1.9686145 -1.9683721 -1.9678292 -1.9678292 :EIG00011: -1.9677718 -1.9677718 -1.9676187 -1.9675988 -1.9668023 :EIG00016: -1.9667566 -1.7308731 -1.7142055 -0.7937678 -0.6956493 :EIG00021: -0.5446592 -0.5446592 -0.5182938 -0.5095994 -0.5095994 :EIG00026: -0.4252596 -0.2545524 -0.1729746 0.2470389 0.2821671 :EIG00031: 0.2866764 0.3044414 0.3044414 0.3370403 0.3370403 :EIG00036: 0.3427512 0.3915563 0.4126894 0.4126894 0.4140951 :EIG00041: 0.4140951 0.4889964 0.5267139 0.5284265 0.5550133 :EIG00046: 0.5550133 0.5691494 0.6799204 0.7538311 0.7538311 :EIG00051: 0.7580952 0.7837044 0.8340520 0.8351557 0.8365621 :EIG00056: 0.8486473 0.8486473 0.8576095 0.8576095 0.8594585 :EIG00061: 0.8626344 0.8673546 0.8673546 0.8747194 0.8832827 :EIG00066: 0.8832827 0.9006739 0.9363805 0.9635837 0.9932441 :EIG00071: 1.0111839 1.0593484 1.0801697 1.0869786 1.0869786 :EIG00076: 1.1079272 1.1079272 1.1831384 1.2509004 1.2509004 :EIG00081: 1.2674795 1.3573673 1.4377805 1.4617603 1.4617603 :EIG00086: 1.5262184 1.5314524 1.5702829 1.5761109 1.5761109 :EIG00091: 1.6789799 1.6789799 1.6920478 1.7606989 1.8687400 :EIG00096: 1.9083726 1.9083726 1.9482758 1.9675670 1.9675670 :EIG00101: 1.9687971 1.9910171 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369268 0.421957 2.00000000 :BAN00039: 39 0.378173 0.438718 2.00000000 :BAN00040: 40 0.401760 0.440473 2.00000000 :BAN00041: 41 0.414095 0.457308 2.00000000 :BAN00042: 42 0.439733 0.493365 2.00000000 :BAN00043: 43 0.450685 0.526717 2.00000000 :BAN00044: 44 0.460235 0.546166 1.98169237 :BAN00045: 45 0.493432 0.556595 1.93466448 :BAN00046: 46 0.495546 0.556595 1.90563896 :BAN00047: 47 0.513954 0.657264 0.09536196 :BAN00048: 48 0.516996 0.681751 0.08263437 :BAN00049: 49 0.592439 0.753831 0.00000000 :BAN00050: 50 0.592910 0.753831 0.00000000 :BAN00051: 51 0.743383 0.835843 0.00000000 :BAN00052: 52 0.783704 0.837206 0.00000000 :BAN00053: 53 0.822528 0.842560 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63288 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1907 0.0261 2.1186 4.3056 0.0000 1.2942 1.2725 1.1713 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3619 0.3956 6.1183 0.4806 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.021647 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.603710.0175 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3911 1.5909 0.3953 0.0566 0.4675 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.805404 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.212830 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499128 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498418 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.850475477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.228151998 = 26.184471598 sum_i Sigma_oo(i)*n(i)/2= 81.98584482 *n/2= 81.982750143 :EORB -0.698913097468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244902127 Ry :2S 001: 2S -59.168416876 Ry :2PP001: 2P* -50.870703947 Ry :2P 001: 2P -49.953274852 Ry :3S 001: 3S -5.837532536 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.461 0.000 0.000 -581.461 :1S 002: 1S -860.072619490 Ry :2S 002: 2S -108.204991654 Ry :2PP002: 2P* -96.561554452 Ry :2P 002: 2P -93.874269039 Ry :3S 002: 3S -12.961791274 Ry :3PP002: 3P* -9.050749508 Ry :3P 002: 3P -8.681697617 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544780184 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.201 0.000 0.000 -762.201 :1S 004: 1S -2844.675087650 Ry :2S 004: 2S -451.659260432 Ry :2PP004: 2P* -425.873567721 Ry :2P 004: 2P -395.508215182 Ry :3S 004: 3S -95.664066535 Ry :3PP004: 3P* -84.798109416 Ry :3P 004: 3P -78.879621208 Ry :3DD004: 3D* -59.857790476 Ry :3D 004: 3D -58.591630910 Ry :4S 004: 4S -18.369937800 Ry :4PP004: 4P* -14.373128361 Ry :4P 004: 4P -13.115365725 Ry :4DD004: 4D* -6.566947901 Ry :4D 004: 4D -6.348832825 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870892 0.000000 14883.128716 14888.999607 :RTO002: 2 39.243299 0.000000 34991.571605 35030.814904 :RTO003: 3 15.200874 0.000000 304.050016 319.250890 :RTO004: 4 321.198889 0.000000 350518.813301 350840.012189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4185559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265838 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213097 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4265475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966434 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0002366 for atom 1 spin 1) 0.0001236 :BIG check (qbig,qrms,qtot) 0.789D-04 0.114D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10597 DISTAN 0.0001186 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0001834 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.5417 Expected 0.5129 Next 0.8186 All 0.4762 :INFO : Bounds 0.820D-01 0.200D+00 0.122D+00 0.820D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 0.542 PRED 0.513 NEXT 0.819 :INFO : DMIXM and Projections 0.820D-01 0.819D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.162D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.651D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212432 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477341 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.832 0.000 0.000 159.832 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.095 0.000 0.000 121.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.832 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.095000000 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 = 0.55063E+00 :EFG001: EFG = 0.89133 *10**21 V / m**2 V20 TOT/SRF= 0.77192 -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 -0.44567 0.00000 0.00000 -0.44567 0.00000 0.00000 0.00000 -0.44567 0.00000 0.00000 -0.44567 0.00000 0.00000 0.00000 0.89133 0.00000 0.00000 0.89133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.84152 *10**21 V / m**2 V20 TOT/SRF= -1.59480 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92076 0.00000 0.00000 0.92076 0.00000 0.00000 0.00000 0.92076 0.00000 0.00000 0.92076 0.00000 0.00000 0.00000 -1.84152 0.00000 0.00000 -1.84152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63969E+00 :EFG003: EFG = 1.08367 *10**21 V / m**2 V20 TOT/SRF= 0.93848 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54183 0.00000 0.00000 -0.54183 0.00000 0.00000 0.00000 -0.54183 0.00000 0.00000 -0.54183 0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 1.08367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90395E-01 :EFG004: EFG = 3.52421 *10**21 V / m**2 V20 TOT/SRF= 3.05205 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76210 0.00000 0.00000 -1.76210 0.00000 0.00000 0.00000 -1.76210 0.00000 0.00000 -1.76210 0.00000 0.00000 0.00000 3.52421 0.00000 0.00000 3.52421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.946 0.000 0.000 741.946 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 884.551 0.000 0.000 884.551 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654404E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :DEN : DENSITY INTEGRALS = -19163.403361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19864 -0.83430 v5,v5c,v5x -1.05201 -0.29164 -0.76037 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33460 0.96948 -0.63489 v5,v5c,v5x 0.33460 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485486 -3.3485486 -3.3444464 -3.3444464 -3.3390018 :EIG00006: -3.3381310 -1.9686638 -1.9684214 -1.9678788 -1.9678788 :EIG00011: -1.9678213 -1.9678213 -1.9676683 -1.9676484 -1.9668517 :EIG00016: -1.9668060 -1.7309217 -1.7142540 -0.7938203 -0.6957121 :EIG00021: -0.5446967 -0.5446967 -0.5183301 -0.5096363 -0.5096363 :EIG00026: -0.4253006 -0.2545475 -0.1729652 0.2470158 0.2821781 :EIG00031: 0.2866316 0.3043944 0.3043944 0.3370459 0.3370459 :EIG00036: 0.3427479 0.3915710 0.4126990 0.4126990 0.4140422 :EIG00041: 0.4140422 0.4890029 0.5267218 0.5284343 0.5550182 :EIG00046: 0.5550182 0.5691633 0.6799209 0.7538363 0.7538363 :EIG00051: 0.7580855 0.7836767 0.8340580 0.8350797 0.8365608 :EIG00056: 0.8485736 0.8485736 0.8575390 0.8575390 0.8593893 :EIG00061: 0.8625771 0.8672772 0.8672772 0.8746454 0.8832031 :EIG00066: 0.8832031 0.9006572 0.9363207 0.9635584 0.9932114 :EIG00071: 1.0111597 1.0593481 1.0801573 1.0869756 1.0869756 :EIG00076: 1.1079096 1.1079096 1.1831299 1.2508920 1.2508920 :EIG00081: 1.2674694 1.3573694 1.4377921 1.4617604 1.4617604 :EIG00086: 1.5262384 1.5314530 1.5703081 1.5761232 1.5761232 :EIG00091: 1.6789678 1.6789678 1.6920572 1.7607122 1.8687486 :EIG00096: 1.9083859 1.9083859 1.9482792 1.9675704 1.9675704 :EIG00101: 1.9687952 1.9909988 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369269 0.421905 2.00000000 :BAN00039: 39 0.378149 0.438724 2.00000000 :BAN00040: 40 0.401708 0.440480 2.00000000 :BAN00041: 41 0.414042 0.457317 2.00000000 :BAN00042: 42 0.439740 0.493370 2.00000000 :BAN00043: 43 0.450688 0.526725 2.00000000 :BAN00044: 44 0.460231 0.546170 1.98169908 :BAN00045: 45 0.493437 0.556599 1.93467765 :BAN00046: 46 0.495548 0.556599 1.90565808 :BAN00047: 47 0.513970 0.657270 0.09534910 :BAN00048: 48 0.517003 0.681751 0.08261608 :BAN00049: 49 0.592445 0.753836 0.00000000 :BAN00050: 50 0.592916 0.753836 0.00000000 :BAN00051: 51 0.743386 0.835779 0.00000000 :BAN00052: 52 0.783677 0.837133 0.00000000 :BAN00053: 53 0.822480 0.842488 0.00000000 Energy to separate low and high energystates: 0.16756 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1902 0.0261 2.1188 4.3056 0.0000 1.2993 1.2725 1.1697 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3055 0.0725 -0.2227 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: 0.3078 0.3807 0.3621 0.3957 6.1177 0.4808 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.878779 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604110.0174 0.0102 0.5401 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.789916 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421506 :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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3258 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.213872 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499215 :PCS004: PARTIAL 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 0.1630 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.518083 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849486715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244902533 Ry :2S 001: 2S -59.168427829 Ry :2PP001: 2P* -50.870713727 Ry :2P 001: 2P -49.953284732 Ry :3S 001: 3S -5.837539153 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.963 0.000 0.000 -581.963 :1S 002: 1S -860.072727723 Ry :2S 002: 2S -108.205082086 Ry :2PP002: 2P* -96.561648027 Ry :2P 002: 2P -93.874362199 Ry :3S 002: 3S -12.961844552 Ry :3PP002: 3P* -9.050802380 Ry :3P 002: 3P -8.681749769 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544892121 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.268 0.000 0.000 -763.268 :1S 004: 1S -2844.675218064 Ry :2S 004: 2S -451.659392956 Ry :2PP004: 2P* -425.873699914 Ry :2P 004: 2P -395.508347496 Ry :3S 004: 3S -95.664198151 Ry :3PP004: 3P* -84.798241153 Ry :3P 004: 3P -78.879752632 Ry :3DD004: 3D* -59.857922476 Ry :3D 004: 3D -58.591762837 Ry :4S 004: 4S -18.370048591 Ry :4PP004: 4P* -14.373237558 Ry :4P 004: 4P -13.115472949 Ry :4DD004: 4D* -6.567050579 Ry :4D 004: 4D -6.348934805 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871155 0.000000 14883.129089 14889.000243 :RTO002: 2 39.248848 0.000000 34991.572744 35030.821592 :RTO003: 3 15.201124 0.000000 304.050051 319.251175 :RTO004: 4 321.201808 0.000000 350518.815763 350840.017572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215059 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212432 :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 = 0.0007746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002254 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001488 :DIS : CHARGE DISTANCE ( 0.0007746 for atom 1 spin 1) 0.0003760 :BIG check (qbig,qrms,qtot) 0.258D-03 0.316D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10638 DISTAN 0.0002890 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0004414 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 2.4215 Expected 0.8186 Next 0.3787 All 2.4087 :INFO : Bounds 0.410D-01 0.200D+00 0.264D+00 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 2.422 PRED 0.819 NEXT 0.379 :INFO : DMIXM and Projections 0.410D-01 0.379D+00 :DIRP : |BROYD|= 0.647D-03 |PRATT|= 0.195D-03 ANGLE= 108.6 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.783D-03 ANGLE= 99.9 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4272121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212437 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.983 0.000 0.000 159.983 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.283 0.000 0.000 121.283 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.983 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.283 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.283000000 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 = 0.55061E+00 :EFG001: EFG = 0.89008 *10**21 V / m**2 V20 TOT/SRF= 0.77083 -0.03451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44504 0.00000 0.00000 -0.44504 0.00000 0.00000 0.00000 -0.44504 0.00000 0.00000 -0.44504 0.00000 0.00000 0.00000 0.89008 0.00000 0.00000 0.89008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.84074 *10**21 V / m**2 V20 TOT/SRF= -1.59413 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92037 0.00000 0.00000 0.92037 0.00000 0.00000 0.00000 0.92037 0.00000 0.00000 0.92037 0.00000 0.00000 0.00000 -1.84074 0.00000 0.00000 -1.84074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63969E+00 :EFG003: EFG = 1.08360 *10**21 V / m**2 V20 TOT/SRF= 0.93843 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54180 0.00000 0.00000 -0.54180 0.00000 0.00000 0.00000 -0.54180 0.00000 0.00000 -0.54180 0.00000 0.00000 0.00000 1.08360 0.00000 0.00000 1.08360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90397E-01 :EFG004: EFG = 3.52233 *10**21 V / m**2 V20 TOT/SRF= 3.05043 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76117 0.00000 0.00000 -1.76117 0.00000 0.00000 0.00000 -1.76117 0.00000 0.00000 -1.76117 0.00000 0.00000 0.00000 3.52233 0.00000 0.00000 3.52233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.720 0.000 0.000 741.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4031358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562974E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654310E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214610E-02 :DEN : DENSITY INTEGRALS = -19163.407226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19864 -0.83430 v5,v5c,v5x -1.05199 -0.29164 -0.76035 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33459 0.96948 -0.63489 v5,v5c,v5x 0.33459 0.96948 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485554 -3.3485554 -3.3444533 -3.3444533 -3.3389934 :EIG00006: -3.3381226 -1.9686353 -1.9683929 -1.9678501 -1.9678501 :EIG00011: -1.9677927 -1.9677927 -1.9676396 -1.9676197 -1.9668231 :EIG00016: -1.9667773 -1.7309130 -1.7142451 -0.7938199 -0.6957142 :EIG00021: -0.5446906 -0.5446906 -0.5183233 -0.5096299 -0.5096299 :EIG00026: -0.4252963 -0.2545442 -0.1729614 0.2470150 0.2821802 :EIG00031: 0.2866297 0.3043940 0.3043940 0.3370442 0.3370442 :EIG00036: 0.3427450 0.3915621 0.4126982 0.4126982 0.4140412 :EIG00041: 0.4140412 0.4890012 0.5267149 0.5284335 0.5550172 :EIG00046: 0.5550172 0.5691520 0.6799207 0.7538367 0.7538367 :EIG00051: 0.7580869 0.7836804 0.8340565 0.8350927 0.8365625 :EIG00056: 0.8485866 0.8485866 0.8575514 0.8575514 0.8594014 :EIG00061: 0.8625878 0.8672909 0.8672909 0.8746586 0.8832170 :EIG00066: 0.8832170 0.9006599 0.9363306 0.9635629 0.9932150 :EIG00071: 1.0111640 1.0593465 1.0801585 1.0869758 1.0869758 :EIG00076: 1.1079115 1.1079115 1.1831322 1.2508923 1.2508923 :EIG00081: 1.2674672 1.3573705 1.4377937 1.4617613 1.4617613 :EIG00086: 1.5262334 1.5314542 1.5703038 1.5761195 1.5761195 :EIG00091: 1.6789685 1.6789685 1.6920578 1.7607086 1.8687466 :EIG00096: 1.9083825 1.9083825 1.9482780 1.9675705 1.9675705 :EIG00101: 1.9687953 1.9910002 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369269 0.421903 2.00000000 :BAN00039: 39 0.378148 0.438722 2.00000000 :BAN00040: 40 0.401707 0.440478 2.00000000 :BAN00041: 41 0.414041 0.457311 2.00000000 :BAN00042: 42 0.439737 0.493368 2.00000000 :BAN00043: 43 0.450688 0.526718 2.00000000 :BAN00044: 44 0.460232 0.546169 1.98169627 :BAN00045: 45 0.493432 0.556598 1.93467696 :BAN00046: 46 0.495546 0.556598 1.90564883 :BAN00047: 47 0.513963 0.657269 0.09535483 :BAN00048: 48 0.517000 0.681751 0.08262312 :BAN00049: 49 0.592440 0.753837 0.00000000 :BAN00050: 50 0.592911 0.753837 0.00000000 :BAN00051: 51 0.743387 0.835790 0.00000000 :BAN00052: 52 0.783680 0.837146 0.00000000 :BAN00053: 53 0.822488 0.842501 0.00000000 Energy to separate low and high energystates: 0.16756 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03971 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1902 0.0261 2.1188 4.3056 0.0000 1.2993 1.2726 1.1697 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3055 0.0725 -0.2227 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: 0.3078 0.3807 0.3621 0.3957 6.1177 0.4808 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.883678 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604110.0174 0.0102 0.5401 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5912 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.789109 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421522 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 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 -0.6976 0.1706 -0.5860 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3259 0.3053 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.213972 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499194 :PCS004: PARTIAL 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 0.1630 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.517608 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848885451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244909412 Ry :2S 001: 2S -59.168431067 Ry :2PP001: 2P* -50.870717426 Ry :2P 001: 2P -49.953288390 Ry :3S 001: 3S -5.837540385 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.748 0.000 0.000 -581.748 :1S 002: 1S -860.072671694 Ry :2S 002: 2S -108.205034323 Ry :2PP002: 2P* -96.561598769 Ry :2P 002: 2P -93.874313138 Ry :3S 002: 3S -12.961814484 Ry :3PP002: 3P* -9.050772454 Ry :3P 002: 3P -8.681720165 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544902534 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.992 0.000 0.000 -762.992 :1S 004: 1S -2844.675196141 Ry :2S 004: 2S -451.659370386 Ry :2PP004: 2P* -425.873677442 Ry :2P 004: 2P -395.508324988 Ry :3S 004: 3S -95.664175591 Ry :3PP004: 3P* -84.798218580 Ry :3P 004: 3P -78.879730107 Ry :3DD004: 3D* -59.857899856 Ry :3D 004: 3D -58.591740228 Ry :4S 004: 4S -18.370029454 Ry :4PP004: 4P* -14.373218678 Ry :4P 004: 4P -13.115454388 Ry :4DD004: 4D* -6.567032738 Ry :4D 004: 4D -6.348917077 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871216 0.000000 14883.128969 14889.000185 :RTO002: 2 39.248396 0.000000 34991.572229 35030.820625 :RTO003: 3 15.201153 0.000000 304.050062 319.251215 :RTO004: 4 321.201128 0.000000 350518.815302 350840.016430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416881 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4272121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212437 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002459 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001153 :DIS : CHARGE DISTANCE ( 0.0007349 for atom 1 spin 1) 0.0003443 :BIG check (qbig,qrms,qtot) 0.245D-03 0.294D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10632 DISTAN 0.0003020 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0004472 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0292 Expected 0.3787 Next 0.2171 All 1.0151 :INFO : Bounds 0.404D-01 0.200D+00 0.461D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 1.029 PRED 0.379 NEXT 0.217 :INFO : DMIXM and Projections 0.404D-01 0.217D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.198D-03 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.483D-02 |PRATT|= 0.783D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4270250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212923 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.972 0.000 0.000 159.972 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.256 0.000 0.000 121.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.972 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.256 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.972000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.256000000 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 = 0.55061E+00 :EFG001: EFG = 0.90505 *10**21 V / m**2 V20 TOT/SRF= 0.78380 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45252 0.00000 0.00000 -0.45252 0.00000 0.00000 0.00000 -0.45252 0.00000 0.00000 -0.45252 0.00000 0.00000 0.00000 0.90505 0.00000 0.00000 0.90505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84070 *10**21 V / m**2 V20 TOT/SRF= -1.59409 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 -1.84070 0.00000 0.00000 -1.84070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63972E+00 :EFG003: EFG = 1.08149 *10**21 V / m**2 V20 TOT/SRF= 0.93660 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54075 0.00000 0.00000 -0.54075 0.00000 0.00000 0.00000 -0.54075 0.00000 0.00000 -0.54075 0.00000 0.00000 0.00000 1.08149 0.00000 0.00000 1.08149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90411E-01 :EFG004: EFG = 3.52064 *10**21 V / m**2 V20 TOT/SRF= 3.04897 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76032 0.00000 0.00000 -1.76032 0.00000 0.00000 0.00000 -1.76032 0.00000 0.00000 -1.76032 0.00000 0.00000 0.00000 3.52064 0.00000 0.00000 3.52064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.802 0.000 0.000 741.802 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.084 0.000 0.000 883.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559228E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654308E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214694E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214694E-02 :DEN : DENSITY INTEGRALS = -19163.411068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19869 -0.29165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63561 0.19869 -0.83429 v5,v5c,v5x -1.05201 -0.29165 -0.76036 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33459 0.96946 -0.63487 v5,v5c,v5x 0.33459 0.96946 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485317 -3.3485317 -3.3444294 -3.3444294 -3.3390237 :EIG00006: -3.3381528 -1.9687201 -1.9684778 -1.9679360 -1.9679360 :EIG00011: -1.9678786 -1.9678786 -1.9677248 -1.9677049 -1.9669090 :EIG00016: -1.9668633 -1.7308809 -1.7142135 -0.7937698 -0.6956500 :EIG00021: -0.5446609 -0.5446609 -0.5182994 -0.5096012 -0.5096012 :EIG00026: -0.4252648 -0.2545761 -0.1730004 0.2470393 0.2821490 :EIG00031: 0.2866822 0.3044405 0.3044405 0.3370332 0.3370332 :EIG00036: 0.3427544 0.3915793 0.4126784 0.4126784 0.4140918 :EIG00041: 0.4140918 0.4889918 0.5267340 0.5284199 0.5550046 :EIG00046: 0.5550046 0.5691829 0.6799153 0.7538198 0.7538198 :EIG00051: 0.7580970 0.7837052 0.8340527 0.8351383 0.8365536 :EIG00056: 0.8486313 0.8486313 0.8575916 0.8575916 0.8594423 :EIG00061: 0.8626170 0.8673344 0.8673344 0.8746990 0.8832644 :EIG00066: 0.8832644 0.9006784 0.9363653 0.9635806 0.9932428 :EIG00071: 1.0111861 1.0593513 1.0801661 1.0869782 1.0869782 :EIG00076: 1.1079264 1.1079264 1.1831331 1.2508969 1.2508969 :EIG00081: 1.2674874 1.3573644 1.4377716 1.4617569 1.4617569 :EIG00086: 1.5262269 1.5314502 1.5702876 1.5761175 1.5761175 :EIG00091: 1.6789774 1.6789774 1.6920322 1.7607136 1.8687430 :EIG00096: 1.9083801 1.9083801 1.9482852 1.9675641 1.9675641 :EIG00101: 1.9687970 1.9910189 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369261 0.421952 2.00000000 :BAN00039: 39 0.378171 0.438714 2.00000000 :BAN00040: 40 0.401759 0.440466 2.00000000 :BAN00041: 41 0.414092 0.457320 2.00000000 :BAN00042: 42 0.439731 0.493359 2.00000000 :BAN00043: 43 0.450675 0.526737 2.00000000 :BAN00044: 44 0.460222 0.546159 1.98170573 :BAN00045: 45 0.493440 0.556586 1.93467807 :BAN00046: 46 0.495542 0.556586 1.90568498 :BAN00047: 47 0.513972 0.657261 0.09533365 :BAN00048: 48 0.516999 0.681745 0.08259757 :BAN00049: 49 0.592448 0.753820 0.00000000 :BAN00050: 50 0.592919 0.753820 0.00000000 :BAN00051: 51 0.743372 0.835828 0.00000000 :BAN00052: 52 0.783705 0.837190 0.00000000 :BAN00053: 53 0.822519 0.842543 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1900 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1175 0.4808 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.865858 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604210.0174 0.0102 0.5402 1.0641 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5914 0.3955 0.0566 0.4676 0.0098 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.791950 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214483 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499187 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.517151 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849592572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244837543 Ry :2S 001: 2S -59.168393501 Ry :2PP001: 2P* -50.870675359 Ry :2P 001: 2P -49.953246723 Ry :3S 001: 3S -5.837534273 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.934 0.000 0.000 -581.934 :1S 002: 1S -860.072796882 Ry :2S 002: 2S -108.205148690 Ry :2PP002: 2P* -96.561715177 Ry :2P 002: 2P -93.874429278 Ry :3S 002: 3S -12.961902306 Ry :3PP002: 3P* -9.050860029 Ry :3P 002: 3P -8.681807230 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544779943 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.968 0.000 0.000 -761.968 :1S 004: 1S -2844.675098229 Ry :2S 004: 2S -451.659278551 Ry :2PP004: 2P* -425.873584289 Ry :2P 004: 2P -395.508232301 Ry :3S 004: 3S -95.664095910 Ry :3PP004: 3P* -84.798138272 Ry :3P 004: 3P -78.879650494 Ry :3DD004: 3D* -59.857818484 Ry :3D 004: 3D -58.591659090 Ry :4S 004: 4S -18.369967999 Ry :4PP004: 4P* -14.373158055 Ry :4P 004: 4P -13.115394913 Ry :4DD004: 4D* -6.566975635 Ry :4D 004: 4D -6.348860361 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871130 0.000000 14883.128195 14888.999325 :RTO002: 2 39.249652 0.000000 34991.573081 35030.822733 :RTO003: 3 15.200915 0.000000 304.050000 319.250915 :RTO004: 4 321.200036 0.000000 350518.812363 350840.012399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213844 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4270250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212923 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000710 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000821 :DIS : CHARGE DISTANCE ( 0.0007617 for atom 1 spin 1) 0.0003467 :BIG check (qbig,qrms,qtot) 0.254D-03 0.319D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10633 DISTAN 0.0002802 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003931 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9037 Expected 0.2171 Next 0.2491 All 0.8822 :INFO : Bounds 0.458D-01 0.200D+00 0.402D+00 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 0.904 PRED 0.217 NEXT 0.249 :INFO : DMIXM and Projections 0.458D-01 0.249D+00 :DIRP : |BROYD|= 0.351D-03 |PRATT|= 0.204D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.757D-03 |PRATT|= 0.782D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4267204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.868 0.000 0.000 159.868 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.116 0.000 0.000 121.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.868 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.116000000 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 = 0.55059E+00 :EFG001: EFG = 0.90717 *10**21 V / m**2 V20 TOT/SRF= 0.78563 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45358 0.00000 0.00000 -0.45358 0.00000 0.00000 0.00000 -0.45358 0.00000 0.00000 -0.45358 0.00000 0.00000 0.00000 0.90717 0.00000 0.00000 0.90717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.83966 *10**21 V / m**2 V20 TOT/SRF= -1.59319 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91983 0.00000 0.00000 0.91983 0.00000 0.00000 0.00000 0.91983 0.00000 0.00000 0.91983 0.00000 0.00000 0.00000 -1.83966 0.00000 0.00000 -1.83966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63973E+00 :EFG003: EFG = 1.08069 *10**21 V / m**2 V20 TOT/SRF= 0.93590 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54034 0.00000 0.00000 -0.54034 0.00000 0.00000 0.00000 -0.54034 0.00000 0.00000 -0.54034 0.00000 0.00000 0.00000 1.08069 0.00000 0.00000 1.08069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90414E-01 :EFG004: EFG = 3.51872 *10**21 V / m**2 V20 TOT/SRF= 3.04730 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75936 0.00000 0.00000 -1.75936 0.00000 0.00000 0.00000 -1.75936 0.00000 0.00000 -1.75936 0.00000 0.00000 0.00000 3.51872 0.00000 0.00000 3.51872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.482 0.000 0.000 741.482 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 882.490 0.000 0.000 882.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654257E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214703E-02 :DEN : DENSITY INTEGRALS = -19163.416753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19871 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19871 -0.83429 v5,v5c,v5x -1.05200 -0.29164 -0.76035 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96944 -0.63487 v5,v5c,v5x 0.33457 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485347 -3.3485347 -3.3444324 -3.3444324 -3.3390250 :EIG00006: -3.3381541 -1.9687125 -1.9684702 -1.9679288 -1.9679288 :EIG00011: -1.9678714 -1.9678714 -1.9677172 -1.9676973 -1.9669019 :EIG00016: -1.9668561 -1.7308620 -1.7141947 -0.7937479 -0.6956232 :EIG00021: -0.5446459 -0.5446459 -0.5182857 -0.5095864 -0.5095864 :EIG00026: -0.4252487 -0.2545812 -0.1730075 0.2470485 0.2821401 :EIG00031: 0.2867022 0.3044599 0.3044599 0.3370285 0.3370285 :EIG00036: 0.3427546 0.3915733 0.4126719 0.4126719 0.4141133 :EIG00041: 0.4141133 0.4889862 0.5267295 0.5284135 0.5549988 :EIG00046: 0.5549988 0.5691781 0.6799135 0.7538146 0.7538146 :EIG00051: 0.7581006 0.7837170 0.8340482 0.8351672 0.8365524 :EIG00056: 0.8486599 0.8486599 0.8576186 0.8576186 0.8594688 :EIG00061: 0.8626383 0.8673640 0.8673640 0.8747269 0.8832952 :EIG00066: 0.8832952 0.9006852 0.9363879 0.9635899 0.9932568 :EIG00071: 1.0111958 1.0593511 1.0801704 1.0869786 1.0869786 :EIG00076: 1.1079332 1.1079332 1.1831347 1.2508995 1.2508995 :EIG00081: 1.2674929 1.3573623 1.4377648 1.4617552 1.4617552 :EIG00086: 1.5262194 1.5314481 1.5702782 1.5761120 1.5761120 :EIG00091: 1.6789813 1.6789813 1.6920244 1.7607099 1.8687390 :EIG00096: 1.9083750 1.9083750 1.9482847 1.9675613 1.9675613 :EIG00101: 1.9687966 1.9910255 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369258 0.421944 2.00000000 :BAN00039: 39 0.378179 0.438708 2.00000000 :BAN00040: 40 0.401781 0.440460 2.00000000 :BAN00041: 41 0.414113 0.457314 2.00000000 :BAN00042: 42 0.439726 0.493355 2.00000000 :BAN00043: 43 0.450670 0.526732 2.00000000 :BAN00044: 44 0.460220 0.546154 1.98170482 :BAN00045: 45 0.493436 0.556581 1.93467686 :BAN00046: 46 0.495537 0.556581 1.90568317 :BAN00047: 47 0.513965 0.657256 0.09533560 :BAN00048: 48 0.516993 0.681743 0.08259954 :BAN00049: 49 0.592444 0.753815 0.00000000 :BAN00050: 50 0.592915 0.753815 0.00000000 :BAN00051: 51 0.743368 0.835852 0.00000000 :BAN00052: 52 0.783717 0.837218 0.00000000 :BAN00053: 53 0.822538 0.842571 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1900 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1175 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.866261 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0641 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5914 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.792124 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214807 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499172 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.516544 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849049779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244830461 Ry :2S 001: 2S -59.168391337 Ry :2PP001: 2P* -50.870672566 Ry :2P 001: 2P -49.953243986 Ry :3S 001: 3S -5.837536259 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.716 0.000 0.000 -581.716 :1S 002: 1S -860.072775381 Ry :2S 002: 2S -108.205132097 Ry :2PP002: 2P* -96.561697772 Ry :2P 002: 2P -93.874411981 Ry :3S 002: 3S -12.961893982 Ry :3PP002: 3P* -9.050851795 Ry :3P 002: 3P -8.681799151 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544728884 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.438 0.000 0.000 -761.438 :1S 004: 1S -2844.675043925 Ry :2S 004: 2S -451.659224509 Ry :2PP004: 2P* -425.873530135 Ry :2P 004: 2P -395.508178184 Ry :3S 004: 3S -95.664044232 Ry :3PP004: 3P* -84.798086452 Ry :3P 004: 3P -78.879598885 Ry :3DD004: 3D* -59.857766393 Ry :3D 004: 3D -58.591607062 Ry :4S 004: 4S -18.369925586 Ry :4PP004: 4P* -14.373116254 Ry :4P 004: 4P -13.115353889 Ry :4DD004: 4D* -6.566936348 Ry :4D 004: 4D -6.348821347 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871164 0.000000 14883.127922 14888.999086 :RTO002: 2 39.249467 0.000000 34991.572851 35030.822317 :RTO003: 3 15.200807 0.000000 304.049978 319.250785 :RTO004: 4 321.198893 0.000000 350518.811057 350840.009950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213253 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4267204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000398 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0007462 for atom 1 spin 1) 0.0003179 :BIG check (qbig,qrms,qtot) 0.249D-03 0.306D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10619 DISTAN 0.0002827 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003825 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9911 Expected 0.2491 Next 0.2589 All 0.9754 :INFO : Bounds 0.469D-01 0.200D+00 0.386D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.016 RED 0.991 PRED 0.249 NEXT 0.259 :INFO : DMIXM and Projections 0.469D-01 0.259D+00 :DIRP : |BROYD|= 0.487D-04 |PRATT|= 0.206D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.781D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4267712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.766 0.000 0.000 159.766 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.052 0.000 0.000 121.052 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.766 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.052 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.766000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.052000000 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 = 0.55059E+00 :EFG001: EFG = 0.90702 *10**21 V / m**2 V20 TOT/SRF= 0.78550 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45351 0.00000 0.00000 -0.45351 0.00000 0.00000 0.00000 -0.45351 0.00000 0.00000 -0.45351 0.00000 0.00000 0.00000 0.90702 0.00000 0.00000 0.90702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.83983 *10**21 V / m**2 V20 TOT/SRF= -1.59334 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91991 0.00000 0.00000 0.91991 0.00000 0.00000 0.00000 0.91991 0.00000 0.00000 0.91991 0.00000 0.00000 0.00000 -1.83983 0.00000 0.00000 -1.83983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63973E+00 :EFG003: EFG = 1.08076 *10**21 V / m**2 V20 TOT/SRF= 0.93596 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54038 0.00000 0.00000 -0.54038 0.00000 0.00000 0.00000 -0.54038 0.00000 0.00000 -0.54038 0.00000 0.00000 0.00000 1.08076 0.00000 0.00000 1.08076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90414E-01 :EFG004: EFG = 3.51886 *10**21 V / m**2 V20 TOT/SRF= 3.04743 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75943 0.00000 0.00000 -1.75943 0.00000 0.00000 0.00000 -1.75943 0.00000 0.00000 -1.75943 0.00000 0.00000 0.00000 3.51886 0.00000 0.00000 3.51886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.469 0.000 0.000 741.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.483 0.000 0.000 882.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214706E-02 :DEN : DENSITY INTEGRALS = -19163.415820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19871 -0.29165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19871 -0.83429 v5,v5c,v5x -1.05200 -0.29165 -0.76035 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33458 0.96944 -0.63487 v5,v5c,v5x 0.33458 0.96944 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485351 -3.3485351 -3.3444329 -3.3444329 -3.3390253 :EIG00006: -3.3381545 -1.9687157 -1.9684734 -1.9679319 -1.9679319 :EIG00011: -1.9678745 -1.9678745 -1.9677204 -1.9677005 -1.9669050 :EIG00016: -1.9668593 -1.7308648 -1.7141976 -0.7937483 -0.6956230 :EIG00021: -0.5446478 -0.5446478 -0.5182877 -0.5095885 -0.5095885 :EIG00026: -0.4252500 -0.2545807 -0.1730071 0.2470489 0.2821410 :EIG00031: 0.2867024 0.3044599 0.3044599 0.3370290 0.3370290 :EIG00036: 0.3427552 0.3915735 0.4126726 0.4126726 0.4141134 :EIG00041: 0.4141134 0.4889866 0.5267294 0.5284140 0.5549992 :EIG00046: 0.5549992 0.5691779 0.6799140 0.7538149 0.7538149 :EIG00051: 0.7580998 0.7837151 0.8340486 0.8351630 0.8365526 :EIG00056: 0.8486554 0.8486554 0.8576143 0.8576143 0.8594644 :EIG00061: 0.8626347 0.8673592 0.8673592 0.8747225 0.8832904 :EIG00066: 0.8832904 0.9006843 0.9363845 0.9635888 0.9932549 :EIG00071: 1.0111946 1.0593514 1.0801705 1.0869788 1.0869788 :EIG00076: 1.1079327 1.1079327 1.1831352 1.2508995 1.2508995 :EIG00081: 1.2674930 1.3573626 1.4377655 1.4617555 1.4617555 :EIG00086: 1.5262201 1.5314485 1.5702793 1.5761129 1.5761129 :EIG00091: 1.6789816 1.6789816 1.6920256 1.7607103 1.8687400 :EIG00096: 1.9083758 1.9083758 1.9482848 1.9675620 1.9675620 :EIG00101: 1.9687969 1.9910251 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369258 0.421945 2.00000000 :BAN00039: 39 0.378179 0.438708 2.00000000 :BAN00040: 40 0.401781 0.440460 2.00000000 :BAN00041: 41 0.414113 0.457315 2.00000000 :BAN00042: 42 0.439726 0.493355 2.00000000 :BAN00043: 43 0.450671 0.526732 2.00000000 :BAN00044: 44 0.460220 0.546155 1.98170546 :BAN00045: 45 0.493436 0.556582 1.93467839 :BAN00046: 46 0.495537 0.556582 1.90568497 :BAN00047: 47 0.513965 0.657256 0.09533644 :BAN00048: 48 0.516994 0.681744 0.08259990 :BAN00049: 49 0.592444 0.753815 0.00000000 :BAN00050: 50 0.592915 0.753815 0.00000000 :BAN00051: 51 0.743368 0.835849 0.00000000 :BAN00052: 52 0.783715 0.837214 0.00000000 :BAN00053: 53 0.822535 0.842566 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1900 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1175 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.866299 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0641 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5914 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.792095 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214786 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499179 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.516561 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999994 :SUM : SUM OF EIGENVALUES = -81.849136074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244831923 Ry :2S 001: 2S -59.168392834 Ry :2PP001: 2P* -50.870674077 Ry :2P 001: 2P -49.953245496 Ry :3S 001: 3S -5.837536755 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.708 0.000 0.000 -581.708 :1S 002: 1S -860.072782185 Ry :2S 002: 2S -108.205137843 Ry :2PP002: 2P* -96.561703704 Ry :2P 002: 2P -93.874417888 Ry :3S 002: 3S -12.961897417 Ry :3PP002: 3P* -9.050855200 Ry :3P 002: 3P -8.681802510 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544727692 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.432 0.000 0.000 -761.432 :1S 004: 1S -2844.675050755 Ry :2S 004: 2S -451.659231736 Ry :2PP004: 2P* -425.873537288 Ry :2P 004: 2P -395.508185364 Ry :3S 004: 3S -95.664051846 Ry :3PP004: 3P* -84.798094052 Ry :3P 004: 3P -78.879606487 Ry :3DD004: 3D* -59.857773972 Ry :3D 004: 3D -58.591614645 Ry :4S 004: 4S -18.369932304 Ry :4PP004: 4P* -14.373122878 Ry :4P 004: 4P -13.115360403 Ry :4DD004: 4D* -6.566942593 Ry :4D 004: 4D -6.348827553 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871157 0.000000 14883.127954 14888.999111 :RTO002: 2 39.249519 0.000000 34991.572921 35030.822440 :RTO003: 3 15.200805 0.000000 304.049976 319.250781 :RTO004: 4 321.199142 0.000000 350518.811130 350840.010271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271322 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213227 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4267712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000589 :DIS : CHARGE DISTANCE ( 0.0007503 for atom 1 spin 1) 0.0003236 :BIG check (qbig,qrms,qtot) 0.250D-03 0.309D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10623 DISTAN 0.0002831 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003842 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.0028 Expected 0.2589 Next 0.2138 All 1.0041 :INFO : Bounds 0.467D-01 0.200D+00 0.468D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 1.003 PRED 0.259 NEXT 0.214 :INFO : DMIXM and Projections 0.467D-01 0.214D+00 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.202D-03 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.779D-03 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214472 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.761 0.000 0.000 159.761 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.051 0.000 0.000 121.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.761 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.051 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.051000000 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 = 0.55057E+00 :EFG001: EFG = 0.90436 *10**21 V / m**2 V20 TOT/SRF= 0.78320 -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 -0.45218 0.00000 0.00000 -0.45218 0.00000 0.00000 0.00000 -0.45218 0.00000 0.00000 -0.45218 0.00000 0.00000 0.00000 0.90436 0.00000 0.00000 0.90436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83500 *10**21 V / m**2 V20 TOT/SRF= -1.58916 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91750 0.00000 0.00000 0.91750 0.00000 0.00000 0.00000 0.91750 0.00000 0.00000 0.91750 0.00000 0.00000 0.00000 -1.83500 0.00000 0.00000 -1.83500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.07917 *10**21 V / m**2 V20 TOT/SRF= 0.93459 -0.09367 V22 TOT/SRF= 0.00000 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 1.07917 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 = 0.90389E-01 :EFG004: EFG = 3.51716 *10**21 V / m**2 V20 TOT/SRF= 3.04595 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75858 0.00000 0.00000 -1.75858 0.00000 0.00000 0.00000 -1.75858 0.00000 0.00000 -1.75858 0.00000 0.00000 0.00000 3.51716 0.00000 0.00000 3.51716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.477 0.000 0.000 741.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.458 0.000 0.000 883.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654563E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :DEN : DENSITY INTEGRALS = -19163.434269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63553 0.19875 -0.83428 v5,v5c,v5x -1.05192 -0.29158 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63484 v5,v5c,v5x 0.33451 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485378 -3.3485378 -3.3444355 -3.3444355 -3.3390226 :EIG00006: -3.3381518 -1.9686259 -1.9683835 -1.9678426 -1.9678426 :EIG00011: -1.9677852 -1.9677852 -1.9676306 -1.9676107 -1.9668159 :EIG00016: -1.9667702 -1.7308206 -1.7141516 -0.7937321 -0.6956105 :EIG00021: -0.5446246 -0.5446246 -0.5182592 -0.5095626 -0.5095626 :EIG00026: -0.4252270 -0.2545774 -0.1730063 0.2470415 0.2821243 :EIG00031: 0.2867034 0.3044665 0.3044665 0.3370219 0.3370219 :EIG00036: 0.3427470 0.3915678 0.4126671 0.4126671 0.4141235 :EIG00041: 0.4141235 0.4889783 0.5267252 0.5284010 0.5549909 :EIG00046: 0.5549909 0.5691743 0.6799016 0.7538078 0.7538078 :EIG00051: 0.7581054 0.7837462 0.8340399 0.8352393 0.8365481 :EIG00056: 0.8487361 0.8487361 0.8576963 0.8576963 0.8595462 :EIG00061: 0.8627029 0.8674504 0.8674504 0.8748044 0.8833789 :EIG00066: 0.8833789 0.9006836 0.9364508 0.9635969 0.9932898 :EIG00071: 1.0111981 1.0593434 1.0801651 1.0869712 1.0869712 :EIG00076: 1.1079388 1.1079388 1.1831157 1.2508977 1.2508977 :EIG00081: 1.2674887 1.3573513 1.4377467 1.4617437 1.4617437 :EIG00086: 1.5262065 1.5314246 1.5702608 1.5760917 1.5760917 :EIG00091: 1.6789703 1.6789703 1.6920093 1.7606931 1.8687151 :EIG00096: 1.9083571 1.9083571 1.9482693 1.9675415 1.9675415 :EIG00101: 1.9687838 1.9910236 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369249 0.421932 2.00000000 :BAN00039: 39 0.378179 0.438699 2.00000000 :BAN00040: 40 0.401791 0.440449 2.00000000 :BAN00041: 41 0.414124 0.457309 2.00000000 :BAN00042: 42 0.439717 0.493348 2.00000000 :BAN00043: 43 0.450661 0.526728 2.00000000 :BAN00044: 44 0.460212 0.546144 1.98170264 :BAN00045: 45 0.493431 0.556574 1.93466249 :BAN00046: 46 0.495531 0.556574 1.90567779 :BAN00047: 47 0.513952 0.657245 0.09534523 :BAN00048: 48 0.516984 0.681732 0.08261185 :BAN00049: 49 0.592441 0.753808 0.00000000 :BAN00050: 50 0.592912 0.753808 0.00000000 :BAN00051: 51 0.743363 0.835915 0.00000000 :BAN00052: 52 0.783746 0.837289 0.00000000 :BAN00053: 53 0.822590 0.842641 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03969 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1899 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1174 0.4808 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.868050 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.792900 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.215373 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2739 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.516348 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846953054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244864304 Ry :2S 001: 2S -59.168408676 Ry :2PP001: 2P* -50.870692109 Ry :2P 001: 2P -49.953263330 Ry :3S 001: 3S -5.837537296 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.837 0.000 0.000 -581.837 :1S 002: 1S -860.072626880 Ry :2S 002: 2S -108.205002211 Ry :2PP002: 2P* -96.561564768 Ry :2P 002: 2P -93.874279392 Ry :3S 002: 3S -12.961801913 Ry :3PP002: 3P* -9.050760418 Ry :3P 002: 3P -8.681708610 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544686612 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.305 0.000 0.000 -762.305 :1S 004: 1S -2844.674939334 Ry :2S 004: 2S -451.659104941 Ry :2PP004: 2P* -425.873413541 Ry :2P 004: 2P -395.508060527 Ry :3S 004: 3S -95.663905107 Ry :3PP004: 3P* -84.797948190 Ry :3P 004: 3P -78.879460034 Ry :3DD004: 3D* -59.857629490 Ry :3D 004: 3D -58.591469893 Ry :4S 004: 4S -18.369797778 Ry :4PP004: 4P* -14.372990465 Ry :4P 004: 4P -13.115230356 Ry :4DD004: 4D* -6.566818653 Ry :4D 004: 4D -6.348704488 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871186 0.000000 14883.128191 14888.999378 :RTO002: 2 39.247882 0.000000 34991.571616 35030.819498 :RTO003: 3 15.200624 0.000000 304.049981 319.250605 :RTO004: 4 321.193721 0.000000 350518.811172 350840.004893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212667 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214472 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001488 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002143 :DIS : CHARGE DISTANCE ( 0.0008163 for atom 1 spin 1) 0.0003439 :BIG check (qbig,qrms,qtot) 0.272D-03 0.311D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10498 DISTAN 0.0002750 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003576 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9513 Expected 0.2138 Next 0.2319 All 0.9337 :INFO : Bounds 0.501D-01 0.200D+00 0.431D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 0.951 PRED 0.214 NEXT 0.232 :INFO : DMIXM and Projections 0.501D-01 0.232D+00 :DIRP : |BROYD|= 0.851D-03 |PRATT|= 0.216D-03 ANGLE= 71.0 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.781D-03 ANGLE= 92.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4262002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213590 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.640 0.000 0.000 159.640 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.153 0.000 0.000 121.153 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.640 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.153 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.640000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.153000000 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 = 0.55061E+00 :EFG001: EFG = 0.90042 *10**21 V / m**2 V20 TOT/SRF= 0.77978 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45021 0.00000 0.00000 -0.45021 0.00000 0.00000 0.00000 -0.45021 0.00000 0.00000 -0.45021 0.00000 0.00000 0.00000 0.90042 0.00000 0.00000 0.90042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83792 *10**21 V / m**2 V20 TOT/SRF= -1.59168 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 -1.83792 0.00000 0.00000 -1.83792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63969E+00 :EFG003: EFG = 1.08093 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08093 0.00000 0.00000 1.08093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90385E-01 :EFG004: EFG = 3.52059 *10**21 V / m**2 V20 TOT/SRF= 3.04892 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76029 0.00000 0.00000 -1.76029 0.00000 0.00000 0.00000 -1.76029 0.00000 0.00000 -1.76029 0.00000 0.00000 0.00000 3.52059 0.00000 0.00000 3.52059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.101 0.000 0.000 742.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4024344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214769E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214769E-02 :DEN : DENSITY INTEGRALS = -19163.416761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19869 -0.29160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63560 0.19869 -0.83429 v5,v5c,v5x -1.05197 -0.29160 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96940 -0.63485 v5,v5c,v5x 0.33455 0.96940 -0.63485 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485405 -3.3485405 -3.3444383 -3.3444383 -3.3390271 :EIG00006: -3.3381562 -1.9686624 -1.9684200 -1.9678784 -1.9678784 :EIG00011: -1.9678210 -1.9678210 -1.9676672 -1.9676473 -1.9668514 :EIG00016: -1.9668057 -1.7308738 -1.7142051 -0.7937815 -0.6956679 :EIG00021: -0.5446647 -0.5446647 -0.5182977 -0.5096030 -0.5096030 :EIG00026: -0.4252679 -0.2545671 -0.1729914 0.2470231 0.2821449 :EIG00031: 0.2866616 0.3044242 0.3044242 0.3370305 0.3370305 :EIG00036: 0.3427459 0.3915749 0.4126799 0.4126799 0.4140763 :EIG00041: 0.4140763 0.4889875 0.5267278 0.5284134 0.5550003 :EIG00046: 0.5550003 0.5691761 0.6799066 0.7538167 0.7538167 :EIG00051: 0.7580933 0.7837112 0.8340472 0.8351568 0.8365501 :EIG00056: 0.8486532 0.8486532 0.8576169 0.8576169 0.8594673 :EIG00061: 0.8626388 0.8673632 0.8673632 0.8747231 0.8832895 :EIG00066: 0.8832895 0.9006660 0.9363844 0.9635725 0.9932502 :EIG00071: 1.0111735 1.0593437 1.0801561 1.0869701 1.0869701 :EIG00076: 1.1079209 1.1079209 1.1831147 1.2508910 1.2508910 :EIG00081: 1.2674768 1.3573568 1.4377640 1.4617476 1.4617476 :EIG00086: 1.5262226 1.5314316 1.5702839 1.5761055 1.5761055 :EIG00091: 1.6789627 1.6789627 1.6920283 1.7607027 1.8687277 :EIG00096: 1.9083700 1.9083700 1.9482716 1.9675501 1.9675501 :EIG00101: 1.9687851 1.9910067 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369255 0.421944 2.00000000 :BAN00039: 39 0.378160 0.438709 2.00000000 :BAN00040: 40 0.401743 0.440461 2.00000000 :BAN00041: 41 0.414076 0.457315 2.00000000 :BAN00042: 42 0.439726 0.493356 2.00000000 :BAN00043: 43 0.450669 0.526730 2.00000000 :BAN00044: 44 0.460216 0.546153 1.98170403 :BAN00045: 45 0.493435 0.556582 1.93467149 :BAN00046: 46 0.495537 0.556582 1.90567920 :BAN00047: 47 0.513963 0.657254 0.09534089 :BAN00048: 48 0.516992 0.681737 0.08260439 :BAN00049: 49 0.592444 0.753817 0.00000000 :BAN00050: 50 0.592915 0.753817 0.00000000 :BAN00051: 51 0.743369 0.835844 0.00000000 :BAN00052: 52 0.783711 0.837209 0.00000000 :BAN00053: 53 0.822534 0.842562 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03970 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1900 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1175 0.4808 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.867575 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.792085 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 1.4813 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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214624 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499151 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.517524 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848833550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244886715 Ry :2S 001: 2S -59.168426090 Ry :2PP001: 2P* -50.870710298 Ry :2P 001: 2P -49.953281449 Ry :3S 001: 3S -5.837542183 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.242 0.000 0.000 -582.242 :1S 002: 1S -860.072712255 Ry :2S 002: 2S -108.205072082 Ry :2PP002: 2P* -96.561637286 Ry :2P 002: 2P -93.874351560 Ry :3S 002: 3S -12.961841482 Ry :3PP002: 3P* -9.050799598 Ry :3P 002: 3P -8.681747190 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544796506 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.174 0.000 0.000 -763.174 :1S 004: 1S -2844.675090050 Ry :2S 004: 2S -451.659257438 Ry :2PP004: 2P* -425.873565808 Ry :2P 004: 2P -395.508212882 Ry :3S 004: 3S -95.664055270 Ry :3PP004: 3P* -84.798098551 Ry :3P 004: 3P -78.879609979 Ry :3DD004: 3D* -59.857780263 Ry :3D 004: 3D -58.591620561 Ry :4S 004: 4S -18.369923241 Ry :4PP004: 4P* -14.373114082 Ry :4P 004: 4P -13.115351679 Ry :4DD004: 4D* -6.566934705 Ry :4D 004: 4D -6.348819735 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871099 0.000000 14883.128807 14888.999906 :RTO002: 2 39.248571 0.000000 34991.572526 35030.821098 :RTO003: 3 15.200866 0.000000 304.050021 319.250887 :RTO004: 4 321.197441 0.000000 350518.814255 350840.011695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4184167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213875 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4262002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213590 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000550 :DIS : CHARGE DISTANCE ( 0.0008608 for atom 1 spin 1) 0.0003151 :BIG check (qbig,qrms,qtot) 0.287D-03 0.324D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10549 DISTAN 0.0002616 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003702 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.9942 Expected 0.2319 Next 0.1868 All 1.0294 :INFO : Bounds 0.486D-01 0.200D+00 0.535D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.994 PRED 0.232 NEXT 0.187 :INFO : DMIXM and Projections 0.486D-01 0.187D+00 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.196D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.739D-03 |PRATT|= 0.780D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4261789 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.859 0.000 0.000 159.859 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.273 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.859 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.859000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.273000000 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 = 0.55059E+00 :EFG001: EFG = 0.90292 *10**21 V / m**2 V20 TOT/SRF= 0.78195 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45146 0.00000 0.00000 -0.45146 0.00000 0.00000 0.00000 -0.45146 0.00000 0.00000 -0.45146 0.00000 0.00000 0.00000 0.90292 0.00000 0.00000 0.90292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.83764 *10**21 V / m**2 V20 TOT/SRF= -1.59144 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91882 0.00000 0.00000 0.91882 0.00000 0.00000 0.00000 0.91882 0.00000 0.00000 0.91882 0.00000 0.00000 0.00000 -1.83764 0.00000 0.00000 -1.83764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.08085 *10**21 V / m**2 V20 TOT/SRF= 0.93604 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54042 0.00000 0.00000 -0.54042 0.00000 0.00000 0.00000 -0.54042 0.00000 0.00000 -0.54042 0.00000 0.00000 0.00000 1.08085 0.00000 0.00000 1.08085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90397E-01 :EFG004: EFG = 3.51961 *10**21 V / m**2 V20 TOT/SRF= 3.04807 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75980 0.00000 0.00000 -1.75980 0.00000 0.00000 0.00000 -1.75980 0.00000 0.00000 -1.75980 0.00000 0.00000 0.00000 3.51961 0.00000 0.00000 3.51961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.680 0.000 0.000 742.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.980 0.000 0.000 883.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654619E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214763E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214763E-02 :DEN : DENSITY INTEGRALS = -19163.417199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19871 -0.29161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19871 -0.83429 v5,v5c,v5x -1.05198 -0.29161 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96940 -0.63485 v5,v5c,v5x 0.33455 0.96940 -0.63485 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485500 -3.3485500 -3.3444477 -3.3444477 -3.3390450 :EIG00006: -3.3381742 -1.9686778 -1.9684354 -1.9678933 -1.9678933 :EIG00011: -1.9678359 -1.9678359 -1.9676825 -1.9676627 -1.9668662 :EIG00016: -1.9668204 -1.7308601 -1.7141916 -0.7937706 -0.6956569 :EIG00021: -0.5446514 -0.5446514 -0.5182864 -0.5095899 -0.5095899 :EIG00026: -0.4252585 -0.2545819 -0.1730057 0.2470271 0.2821341 :EIG00031: 0.2866724 0.3044345 0.3044345 0.3370172 0.3370172 :EIG00036: 0.3427403 0.3915623 0.4126644 0.4126644 0.4140845 :EIG00041: 0.4140845 0.4889727 0.5267177 0.5284023 0.5549855 :EIG00046: 0.5549855 0.5691661 0.6799038 0.7538064 0.7538064 :EIG00051: 0.7580956 0.7837178 0.8340382 0.8351730 0.8365457 :EIG00056: 0.8486679 0.8486679 0.8576298 0.8576298 0.8594809 :EIG00061: 0.8626479 0.8673770 0.8673770 0.8747368 0.8833045 :EIG00066: 0.8833045 0.9006766 0.9363930 0.9635818 0.9932545 :EIG00071: 1.0111857 1.0593397 1.0801590 1.0869690 1.0869690 :EIG00076: 1.1079243 1.1079243 1.1831179 1.2508904 1.2508904 :EIG00081: 1.2674778 1.3573542 1.4377586 1.4617468 1.4617468 :EIG00086: 1.5262109 1.5314353 1.5702718 1.5760995 1.5760995 :EIG00091: 1.6789659 1.6789659 1.6920150 1.7607010 1.8687239 :EIG00096: 1.9083647 1.9083647 1.9482743 1.9675487 1.9675487 :EIG00101: 1.9687860 1.9910112 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369247 0.421935 2.00000000 :BAN00039: 39 0.378160 0.438695 2.00000000 :BAN00040: 40 0.401752 0.440446 2.00000000 :BAN00041: 41 0.414085 0.457301 2.00000000 :BAN00042: 42 0.439712 0.493341 2.00000000 :BAN00043: 43 0.450659 0.526720 2.00000000 :BAN00044: 44 0.460207 0.546143 1.98170468 :BAN00045: 45 0.493422 0.556568 1.93468270 :BAN00046: 46 0.495524 0.556568 1.90568277 :BAN00047: 47 0.513954 0.657246 0.09533590 :BAN00048: 48 0.516980 0.681733 0.08259394 :BAN00049: 49 0.592432 0.753806 0.00000000 :BAN00050: 50 0.592903 0.753806 0.00000000 :BAN00051: 51 0.743360 0.835857 0.00000000 :BAN00052: 52 0.783718 0.837224 0.00000000 :BAN00053: 53 0.822544 0.842577 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03969 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1901 0.0261 2.1188 4.3056 0.0000 1.2993 1.2724 1.1696 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1176 0.4808 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.864399 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.791623 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 1.4813 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 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214714 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499122 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7715 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.517651 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849291436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244887137 Ry :2S 001: 2S -59.168429668 Ry :2PP001: 2P* -50.870713352 Ry :2P 001: 2P -49.953284551 Ry :3S 001: 3S -5.837554015 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.588 0.000 0.000 -582.588 :1S 002: 1S -860.072720092 Ry :2S 002: 2S -108.205081596 Ry :2PP002: 2P* -96.561646431 Ry :2P 002: 2P -93.874360754 Ry :3S 002: 3S -12.961856475 Ry :3PP002: 3P* -9.050814602 Ry :3P 002: 3P -8.681762282 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544796089 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 -2844.675076255 Ry :2S 004: 2S -451.659242923 Ry :2PP004: 2P* -425.873551427 Ry :2P 004: 2P -395.508198452 Ry :3S 004: 3S -95.664039814 Ry :3PP004: 3P* -84.798083142 Ry :3P 004: 3P -78.879594529 Ry :3DD004: 3D* -59.857764922 Ry :3D 004: 3D -58.591605205 Ry :4S 004: 4S -18.369907457 Ry :4PP004: 4P* -14.373098334 Ry :4P 004: 4P -13.115335962 Ry :4DD004: 4D* -6.566919090 Ry :4D 004: 4D -6.348804134 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871170 0.000000 14883.128630 14888.999800 :RTO002: 2 39.248824 0.000000 34991.572385 35030.821208 :RTO003: 3 15.200893 0.000000 304.050034 319.250927 :RTO004: 4 321.197100 0.000000 350518.814381 350840.011481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270732 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213865 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4261789 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003192 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0008387 for atom 1 spin 1) 0.0003243 :BIG check (qbig,qrms,qtot) 0.280D-03 0.319D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10543 DISTAN 0.0002575 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003570 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9743 Expected 0.1868 Next 0.1765 All 0.9655 :INFO : Bounds 0.504D-01 0.200D+00 0.567D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.974 PRED 0.187 NEXT 0.176 :INFO : DMIXM and Projections 0.504D-01 0.176D+00 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.197D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.821D-03 |PRATT|= 0.779D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4261628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213671 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.092 0.000 0.000 160.092 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.204 0.000 0.000 121.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.092 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.204 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.204000000 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 = 0.55056E+00 :EFG001: EFG = 0.90288 *10**21 V / m**2 V20 TOT/SRF= 0.78192 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45144 0.00000 0.00000 -0.45144 0.00000 0.00000 0.00000 -0.45144 0.00000 0.00000 -0.45144 0.00000 0.00000 0.00000 0.90288 0.00000 0.00000 0.90288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83753 *10**21 V / m**2 V20 TOT/SRF= -1.59135 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91876 0.00000 0.00000 0.91876 0.00000 0.00000 0.00000 0.91876 0.00000 0.00000 0.91876 0.00000 0.00000 0.00000 -1.83753 0.00000 0.00000 -1.83753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63973E+00 :EFG003: EFG = 1.08177 *10**21 V / m**2 V20 TOT/SRF= 0.93684 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54089 0.00000 0.00000 -0.54089 0.00000 0.00000 0.00000 -0.54089 0.00000 0.00000 -0.54089 0.00000 0.00000 0.00000 1.08177 0.00000 0.00000 1.08177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90412E-01 :EFG004: EFG = 3.52143 *10**21 V / m**2 V20 TOT/SRF= 3.04965 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76071 0.00000 0.00000 -1.76071 0.00000 0.00000 0.00000 -1.76071 0.00000 0.00000 -1.76071 0.00000 0.00000 0.00000 3.52143 0.00000 0.00000 3.52143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.017 0.000 0.000 744.017 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 883.680 0.000 0.000 883.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559679E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654816E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :DEN : DENSITY INTEGRALS = -19163.417669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19874 -0.29163 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63555 0.19874 -0.83429 v5,v5c,v5x -1.05201 -0.29163 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96940 -0.63485 v5,v5c,v5x 0.33454 0.96940 -0.63485 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485541 -3.3485541 -3.3444518 -3.3444518 -3.3390649 :EIG00006: -3.3381940 -1.9686950 -1.9684526 -1.9679090 -1.9679090 :EIG00011: -1.9678516 -1.9678516 -1.9676997 -1.9676798 -1.9668815 :EIG00016: -1.9668357 -1.7308437 -1.7141756 -0.7937502 -0.6956338 :EIG00021: -0.5446345 -0.5446345 -0.5182721 -0.5095739 -0.5095739 :EIG00026: -0.4252446 -0.2546037 -0.1730264 0.2470368 0.2821217 :EIG00031: 0.2866920 0.3044544 0.3044544 0.3370011 0.3370011 :EIG00036: 0.3427371 0.3915513 0.4126441 0.4126441 0.4141030 :EIG00041: 0.4141030 0.4889543 0.5267122 0.5283900 0.5549684 :EIG00046: 0.5549684 0.5691612 0.6799028 0.7537948 0.7537948 :EIG00051: 0.7580983 0.7837242 0.8340285 0.8351925 0.8365395 :EIG00056: 0.8486838 0.8486838 0.8576439 0.8576439 0.8594960 :EIG00061: 0.8626574 0.8673920 0.8673920 0.8747528 0.8833205 :EIG00066: 0.8833205 0.9006910 0.9364020 0.9635947 0.9932573 :EIG00071: 1.0112016 1.0593344 1.0801647 1.0869683 1.0869683 :EIG00076: 1.1079287 1.1079287 1.1831240 1.2508910 1.2508910 :EIG00081: 1.2674789 1.3573507 1.4377518 1.4617470 1.4617470 :EIG00086: 1.5261949 1.5314427 1.5702531 1.5760925 1.5760925 :EIG00091: 1.6789730 1.6789730 1.6919979 1.7606974 1.8687189 :EIG00096: 1.9083570 1.9083570 1.9482774 1.9675485 1.9675485 :EIG00101: 1.9687887 1.9910192 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369240 0.421921 2.00000000 :BAN00039: 39 0.378166 0.438680 2.00000000 :BAN00040: 40 0.401771 0.440429 2.00000000 :BAN00041: 41 0.414103 0.457289 2.00000000 :BAN00042: 42 0.439696 0.493322 2.00000000 :BAN00043: 43 0.450649 0.526715 2.00000000 :BAN00044: 44 0.460201 0.546133 1.98170616 :BAN00045: 45 0.493413 0.556551 1.93469565 :BAN00046: 46 0.495511 0.556551 1.90568992 :BAN00047: 47 0.513947 0.657238 0.09532883 :BAN00048: 48 0.516968 0.681731 0.08257944 :BAN00049: 49 0.592422 0.753795 0.00000000 :BAN00050: 50 0.592893 0.753795 0.00000000 :BAN00051: 51 0.743351 0.835873 0.00000000 :BAN00052: 52 0.783724 0.837242 0.00000000 :BAN00053: 53 0.822554 0.842594 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03967 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1901 0.0261 2.1188 4.3056 0.0000 1.2994 1.2723 1.1695 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3056 0.0725 -0.2228 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: 0.3078 0.3807 0.3621 0.3957 6.1176 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.859035 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0174 0.0102 0.5402 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4676 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.791008 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 1.4813 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 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214712 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.518547 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849591193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244892362 Ry :2S 001: 2S -59.168424917 Ry :2PP001: 2P* -50.870709486 Ry :2P 001: 2P -49.953280612 Ry :3S 001: 3S -5.837562211 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.433 0.000 0.000 -583.433 :1S 002: 1S -860.072716614 Ry :2S 002: 2S -108.205081356 Ry :2PP002: 2P* -96.561645370 Ry :2P 002: 2P -93.874359802 Ry :3S 002: 3S -12.961871977 Ry :3PP002: 3P* -9.050830242 Ry :3P 002: 3P -8.681778226 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544784037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.589 0.000 0.000 -762.589 :1S 004: 1S -2844.675076968 Ry :2S 004: 2S -451.659239926 Ry :2PP004: 2P* -425.873549224 Ry :2P 004: 2P -395.508195968 Ry :3S 004: 3S -95.664030089 Ry :3PP004: 3P* -84.798073748 Ry :3P 004: 3P -78.879584806 Ry :3DD004: 3D* -59.857756095 Ry :3D 004: 3D -58.591596259 Ry :4S 004: 4S -18.369892151 Ry :4PP004: 4P* -14.373082962 Ry :4P 004: 4P -13.115320432 Ry :4DD004: 4D* -6.566903388 Ry :4D 004: 4D -6.348788388 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871276 0.000000 14883.128638 14888.999914 :RTO002: 2 39.249215 0.000000 34991.571875 35030.821090 :RTO003: 3 15.200900 0.000000 304.050054 319.250954 :RTO004: 4 321.196934 0.000000 350518.815715 350840.012649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213654 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4261628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213671 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967414 :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 = 0.0003565 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000635 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001127 :DIS : CHARGE DISTANCE ( 0.0007805 for atom 1 spin 1) 0.0003283 :BIG check (qbig,qrms,qtot) 0.260D-03 0.307D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10527 DISTAN 0.0002542 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.9860 Expected 0.1765 Next 0.7490 All 0.9847 :INFO : Bounds 0.512D-01 0.200D+00 0.134D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 0.986 PRED 0.176 NEXT 0.749 :INFO : DMIXM and Projections 0.512D-01 0.749D+00 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.196D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.907D-02 |PRATT|= 0.779D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214436 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474743 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.584 0.000 0.000 160.584 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.091 0.000 0.000 121.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.584 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.584000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.091000000 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 = 0.55042E+00 :EFG001: EFG = 0.92272 *10**21 V / m**2 V20 TOT/SRF= 0.79910 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46136 0.00000 0.00000 -0.46136 0.00000 0.00000 0.00000 -0.46136 0.00000 0.00000 -0.46136 0.00000 0.00000 0.00000 0.92272 0.00000 0.00000 0.92272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34421E+00 :EFG002: EFG = -1.83051 *10**21 V / m**2 V20 TOT/SRF= -1.58527 -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 0.91525 0.00000 0.00000 0.91525 0.00000 0.00000 0.00000 0.91525 0.00000 0.00000 0.91525 0.00000 0.00000 0.00000 -1.83051 0.00000 0.00000 -1.83051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63979E+00 :EFG003: EFG = 1.07710 *10**21 V / m**2 V20 TOT/SRF= 0.93279 -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 -0.53855 0.00000 0.00000 -0.53855 0.00000 0.00000 0.00000 -0.53855 0.00000 0.00000 -0.53855 0.00000 0.00000 0.00000 1.07710 0.00000 0.00000 1.07710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90457E-01 :EFG004: EFG = 3.50326 *10**21 V / m**2 V20 TOT/SRF= 3.03391 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75163 0.00000 0.00000 -1.75163 0.00000 0.00000 0.00000 -1.75163 0.00000 0.00000 -1.75163 0.00000 0.00000 0.00000 3.50326 0.00000 0.00000 3.50326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.520 0.000 0.000 745.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 880.307 0.000 0.000 880.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654512E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214764E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214764E-02 :DEN : DENSITY INTEGRALS = -19163.436960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29163 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63542 0.19886 -0.83428 v5,v5c,v5x -1.05198 -0.29163 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96930 -0.63483 v5,v5c,v5x 0.33447 0.96930 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3486076 -3.3486076 -3.3445051 -3.3445051 -3.3391327 :EIG00006: -3.3382619 -1.9687066 -1.9684642 -1.9679204 -1.9679204 :EIG00011: -1.9678630 -1.9678630 -1.9677112 -1.9676913 -1.9668924 :EIG00016: -1.9668467 -1.7307366 -1.7140682 -0.7936770 -0.6955607 :EIG00021: -0.5445445 -0.5445445 -0.5181907 -0.5094834 -0.5094834 :EIG00026: -0.4251751 -0.2546758 -0.1730999 0.2470556 0.2820521 :EIG00031: 0.2867570 0.3045158 0.3045158 0.3369301 0.3369301 :EIG00036: 0.3427016 0.3914740 0.4125620 0.4125620 0.4141581 :EIG00041: 0.4141581 0.4888876 0.5266528 0.5283322 0.5548900 :EIG00046: 0.5548900 0.5690963 0.6798760 0.7537368 0.7537368 :EIG00051: 0.7581175 0.7837845 0.8339751 0.8353384 0.8365129 :EIG00056: 0.8488271 0.8488271 0.8577755 0.8577755 0.8596288 :EIG00061: 0.8627578 0.8675356 0.8675356 0.8748886 0.8834714 :EIG00066: 0.8834714 0.9007451 0.9365016 0.9636501 0.9933129 :EIG00071: 1.0112701 1.0593105 1.0801776 1.0869563 1.0869563 :EIG00076: 1.1079532 1.1079532 1.1831290 1.2508850 1.2508850 :EIG00081: 1.2674864 1.3573318 1.4377109 1.4617310 1.4617310 :EIG00086: 1.5261212 1.5314382 1.5701749 1.5760424 1.5760424 :EIG00091: 1.6789811 1.6789811 1.6919150 1.7606793 1.8686812 :EIG00096: 1.9083137 1.9083137 1.9482832 1.9675244 1.9675244 :EIG00101: 1.9687802 1.9910425 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369193 0.421848 2.00000000 :BAN00039: 39 0.378168 0.438608 2.00000000 :BAN00040: 40 0.401830 0.440345 2.00000000 :BAN00041: 41 0.414158 0.457214 2.00000000 :BAN00042: 42 0.439618 0.493257 2.00000000 :BAN00043: 43 0.450588 0.526655 2.00000000 :BAN00044: 44 0.460154 0.546083 1.98169883 :BAN00045: 45 0.493346 0.556474 1.93474158 :BAN00046: 46 0.495440 0.556474 1.90568431 :BAN00047: 47 0.513887 0.657191 0.09532161 :BAN00048: 48 0.516900 0.681702 0.08255367 :BAN00049: 49 0.592357 0.753737 0.00000000 :BAN00050: 50 0.592827 0.753737 0.00000000 :BAN00051: 51 0.743302 0.835994 0.00000000 :BAN00052: 52 0.783785 0.837383 0.00000000 :BAN00053: 53 0.822646 0.842731 0.00000000 Energy to separate low and high energystates: 0.16745 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03961 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63295 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4244 6.1902 0.0261 2.1188 4.3056 0.0000 1.2994 1.2722 1.1695 2.4491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3056 0.0725 -0.2229 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: 0.3078 0.3807 0.3622 0.3957 6.1177 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.851134 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604210.0174 0.0102 0.5402 1.0641 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1961 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3914 1.5913 0.3955 0.0566 0.4675 0.0098 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.788954 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 4.4963 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 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.216128 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498897 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6795 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3258 0.1567 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.516417 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.850073971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.207352132 = 26.1822575345 sum_i Sigma_oo(i)*n(i)/2= 81.9719145805 *n/2= 81.9664755808 :EORB -0.699578304902 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244846348 Ry :2S 001: 2S -59.168430411 Ry :2PP001: 2P* -50.870708139 Ry :2P 001: 2P -49.953279874 Ry :3S 001: 3S -5.837617509 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.234 0.000 0.000 -584.234 :1S 002: 1S -860.072639797 Ry :2S 002: 2S -108.205033058 Ry :2PP002: 2P* -96.561592072 Ry :2P 002: 2P -93.874307163 Ry :3S 002: 3S -12.961878987 Ry :3PP002: 3P* -9.050837634 Ry :3P 002: 3P -8.681786575 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544725852 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.545 0.000 0.000 -759.545 :1S 004: 1S -2844.674868706 Ry :2S 004: 2S -451.659026065 Ry :2PP004: 2P* -425.873336173 Ry :2P 004: 2P -395.507982609 Ry :3S 004: 3S -95.663815502 Ry :3PP004: 3P* -84.797859121 Ry :3P 004: 3P -78.879370457 Ry :3DD004: 3D* -59.857541201 Ry :3D 004: 3D -58.591381422 Ry :4S 004: 4S -18.369701122 Ry :4PP004: 4P* -14.372893924 Ry :4P 004: 4P -13.115133820 Ry :4DD004: 4D* -6.566722450 Ry :4D 004: 4D -6.348608312 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871666 0.000000 14883.126532 14888.998198 :RTO002: 2 39.249137 0.000000 34991.570466 35030.819603 :RTO003: 3 15.200871 0.000000 304.050089 319.250960 :RTO004: 4 321.191105 0.000000 350518.812582 350840.003687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4184752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213022 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214436 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004555 :DIS : CHARGE DISTANCE ( 0.0006814 for atom 1 spin 1) 0.0003766 :BIG check (qbig,qrms,qtot) 0.227D-03 0.305D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10434 DISTAN 0.0002686 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002300 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.8787 Expected 0.7490 Next 0.9097 All 0.6847 :INFO : Bounds 0.747D-01 0.200D+00 0.110D+00 0.747D-01 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.879 PRED 0.749 NEXT 0.910 :INFO : DMIXM and Projections 0.747D-01 0.910D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.291D-03 ANGLE= 75.3 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.777D-03 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213984 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.286 0.000 0.000 161.286 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.762 0.000 0.000 120.762 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.286 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.762 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.762000000 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 = 0.55042E+00 :EFG001: EFG = 0.91532 *10**21 V / m**2 V20 TOT/SRF= 0.79269 -0.03477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45766 0.00000 0.00000 -0.45766 0.00000 0.00000 0.00000 -0.45766 0.00000 0.00000 -0.45766 0.00000 0.00000 0.00000 0.91532 0.00000 0.00000 0.91532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34425E+00 :EFG002: EFG = -1.82964 *10**21 V / m**2 V20 TOT/SRF= -1.58451 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91482 0.00000 0.00000 0.91482 0.00000 0.00000 0.00000 0.91482 0.00000 0.00000 0.91482 0.00000 0.00000 0.00000 -1.82964 0.00000 0.00000 -1.82964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63978E+00 :EFG003: EFG = 1.07662 *10**21 V / m**2 V20 TOT/SRF= 0.93238 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53831 0.00000 0.00000 -0.53831 0.00000 0.00000 0.00000 -0.53831 0.00000 0.00000 -0.53831 0.00000 0.00000 0.00000 1.07662 0.00000 0.00000 1.07662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90453E-01 :EFG004: EFG = 3.49976 *10**21 V / m**2 V20 TOT/SRF= 3.03088 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74988 0.00000 0.00000 -1.74988 0.00000 0.00000 0.00000 -1.74988 0.00000 0.00000 -1.74988 0.00000 0.00000 0.00000 3.49976 0.00000 0.00000 3.49976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.763 0.000 0.000 744.763 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 880.617 0.000 0.000 880.617 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557644E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557644E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214754E-02 :DEN : DENSITY INTEGRALS = -19163.434737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19882 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63546 0.19882 -0.83428 v5,v5c,v5x -1.05200 -0.29166 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63483 v5,v5c,v5x 0.33449 0.96932 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3486122 -3.3486122 -3.3445097 -3.3445097 -3.3390821 :EIG00006: -3.3382112 -1.9686642 -1.9684218 -1.9678798 -1.9678798 :EIG00011: -1.9678224 -1.9678224 -1.9676688 -1.9676489 -1.9668522 :EIG00016: -1.9668065 -1.7307662 -1.7140979 -0.7936984 -0.6955823 :EIG00021: -0.5445664 -0.5445664 -0.5182141 -0.5095055 -0.5095055 :EIG00026: -0.4251953 -0.2546562 -0.1730720 0.2470501 0.2820742 :EIG00031: 0.2867429 0.3044979 0.3044979 0.3369498 0.3369498 :EIG00036: 0.3426987 0.3914634 0.4125832 0.4125832 0.4141408 :EIG00041: 0.4141408 0.4889238 0.5266425 0.5283644 0.5549100 :EIG00046: 0.5549100 0.5690824 0.6798846 0.7537605 0.7537605 :EIG00051: 0.7581194 0.7837712 0.8339795 0.8352939 0.8365191 :EIG00056: 0.8487854 0.8487854 0.8577346 0.8577346 0.8595873 :EIG00061: 0.8627252 0.8674900 0.8674900 0.8748468 0.8834268 :EIG00066: 0.8834268 0.9007355 0.9364701 0.9636373 0.9933005 :EIG00071: 1.0112568 1.0593143 1.0801799 1.0869556 1.0869556 :EIG00076: 1.1079454 1.1079454 1.1831343 1.2508868 1.2508868 :EIG00081: 1.2674885 1.3573383 1.4377305 1.4617333 1.4617333 :EIG00086: 1.5261337 1.5314408 1.5701940 1.5760481 1.5760481 :EIG00091: 1.6789821 1.6789821 1.6919261 1.7606900 1.8686901 :EIG00096: 1.9083216 1.9083216 1.9482905 1.9675338 1.9675338 :EIG00101: 1.9687803 1.9910316 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369203 0.421862 2.00000000 :BAN00039: 39 0.378161 0.438628 2.00000000 :BAN00040: 40 0.401812 0.440363 2.00000000 :BAN00041: 41 0.414141 0.457215 2.00000000 :BAN00042: 42 0.439630 0.493293 2.00000000 :BAN00043: 43 0.450607 0.526645 2.00000000 :BAN00044: 44 0.460171 0.546111 1.98167921 :BAN00045: 45 0.493346 0.556494 1.93474415 :BAN00046: 46 0.495454 0.556494 1.90563095 :BAN00047: 47 0.513888 0.657209 0.09534908 :BAN00048: 48 0.516912 0.681710 0.08259661 :BAN00049: 49 0.592364 0.753761 0.00000000 :BAN00050: 50 0.592834 0.753761 0.00000000 :BAN00051: 51 0.743323 0.835957 0.00000000 :BAN00052: 52 0.783771 0.837341 0.00000000 :BAN00053: 53 0.822620 0.842690 0.00000000 Energy to separate low and high energystates: 0.16746 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03963 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1928 0.0261 2.1186 4.3055 0.0000 1.2952 1.2702 1.1708 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3056 0.0725 -0.2229 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: 0.3078 0.3807 0.3618 0.3955 6.1203 0.4806 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.863743 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1960 0.0129 -0.3709 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3911 1.5906 0.3953 0.0566 0.4675 0.0099 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -1.801886 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421203 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.214003 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.506385 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.852048638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244790936 Ry :2S 001: 2S -59.168394743 Ry :2PP001: 2P* -50.870669810 Ry :2P 001: 2P -49.953241783 Ry :3S 001: 3S -5.837602880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.625 0.000 0.000 -583.625 :1S 002: 1S -860.072592463 Ry :2S 002: 2S -108.204989543 Ry :2PP002: 2P* -96.561548043 Ry :2P 002: 2P -93.874263201 Ry :3S 002: 3S -12.961837406 Ry :3PP002: 3P* -9.050796040 Ry :3P 002: 3P -8.681744993 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544743429 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.721 0.000 0.000 -759.721 :1S 004: 1S -2844.674915425 Ry :2S 004: 2S -451.659079173 Ry :2PP004: 2P* -425.873387934 Ry :2P 004: 2P -395.508034848 Ry :3S 004: 3S -95.663878650 Ry :3PP004: 3P* -84.797921812 Ry :3P 004: 3P -78.879433513 Ry :3DD004: 3D* -59.857603107 Ry :3D 004: 3D -58.591443479 Ry :4S 004: 4S -18.369762863 Ry :4PP004: 4P* -14.372954950 Ry :4P 004: 4P -13.115194090 Ry :4DD004: 4D* -6.566780603 Ry :4D 004: 4D -6.348666168 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871352 0.000000 14883.125699 14888.997051 :RTO002: 2 39.246280 0.000000 34991.570441 35030.816721 :RTO003: 3 15.200870 0.000000 304.050065 319.250935 :RTO004: 4 321.191422 0.000000 350518.811630 350840.003052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212029 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213984 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005349 :DIS : CHARGE DISTANCE ( 0.0016572 for atom 1 spin 1) 0.0007154 :BIG check (qbig,qrms,qtot) 0.552D-03 0.644D-03 0.715D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10475 DISTAN 0.0002425 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0005915 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.9272 Expected 0.9097 Next 0.3692 All 2.4025 :INFO : Bounds 0.374D-01 0.200D+00 0.271D+00 0.374D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.927 PRED 0.910 NEXT 0.369 :INFO : DMIXM and Projections 0.374D-01 0.369D+00 :DIRP : |BROYD|= 0.963D-03 |PRATT|= 0.134D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.474D-02 |PRATT|= 0.936D-03 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.138 0.000 0.000 161.138 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.896 0.000 0.000 120.896 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.138 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.896 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.138000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.896000000 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 = 0.55046E+00 :EFG001: EFG = 0.91601 *10**21 V / m**2 V20 TOT/SRF= 0.79329 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45801 0.00000 0.00000 -0.45801 0.00000 0.00000 0.00000 -0.45801 0.00000 0.00000 -0.45801 0.00000 0.00000 0.00000 0.91601 0.00000 0.00000 0.91601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34426E+00 :EFG002: EFG = -1.83210 *10**21 V / m**2 V20 TOT/SRF= -1.58665 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91605 0.00000 0.00000 0.91605 0.00000 0.00000 0.00000 0.91605 0.00000 0.00000 0.91605 0.00000 0.00000 0.00000 -1.83210 0.00000 0.00000 -1.83210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63978E+00 :EFG003: EFG = 1.07729 *10**21 V / m**2 V20 TOT/SRF= 0.93296 -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 -0.53864 0.00000 0.00000 -0.53864 0.00000 0.00000 0.00000 -0.53864 0.00000 0.00000 -0.53864 0.00000 0.00000 0.00000 1.07729 0.00000 0.00000 1.07729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90447E-01 :EFG004: EFG = 3.50501 *10**21 V / m**2 V20 TOT/SRF= 3.03543 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75250 0.00000 0.00000 -1.75250 0.00000 0.00000 0.00000 -1.75250 0.00000 0.00000 -1.75250 0.00000 0.00000 0.00000 3.50501 0.00000 0.00000 3.50501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.330 0.000 0.000 743.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 880.321 0.000 0.000 880.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557852E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557852E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654143E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654143E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214720E-02 :DEN : DENSITY INTEGRALS = -19163.440105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19882 -0.29165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63546 0.19882 -0.83428 v5,v5c,v5x -1.05197 -0.29165 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3485544 -3.3485544 -3.3444518 -3.3444518 -3.3390353 :EIG00006: -3.3381644 -1.9686740 -1.9684317 -1.9678901 -1.9678901 :EIG00011: -1.9678327 -1.9678327 -1.9676786 -1.9676588 -1.9668628 :EIG00016: -1.9668171 -1.7307653 -1.7140974 -0.7936827 -0.6955583 :EIG00021: -0.5445664 -0.5445664 -0.5182134 -0.5095061 -0.5095061 :EIG00026: -0.4251868 -0.2546403 -0.1730635 0.2470657 0.2820885 :EIG00031: 0.2867580 0.3045142 0.3045142 0.3369807 0.3369807 :EIG00036: 0.3427279 0.3915177 0.4126113 0.4126113 0.4141651 :EIG00041: 0.4141651 0.4889564 0.5266959 0.5283876 0.5549496 :EIG00046: 0.5549496 0.5691412 0.6798942 0.7537818 0.7537818 :EIG00051: 0.7581247 0.7837742 0.8340093 0.8353014 0.8365300 :EIG00056: 0.8487926 0.8487926 0.8577420 0.8577420 0.8595937 :EIG00061: 0.8627335 0.8674986 0.8674986 0.8748546 0.8834357 :EIG00066: 0.8834357 0.9007326 0.9364834 0.9636395 0.9933100 :EIG00071: 1.0112550 1.0593317 1.0801842 1.0869669 1.0869669 :EIG00076: 1.1079542 1.1079542 1.1831399 1.2508972 1.2508972 :EIG00081: 1.2675002 1.3573457 1.4377331 1.4617414 1.4617414 :EIG00086: 1.5261584 1.5314432 1.5702080 1.5760672 1.5760672 :EIG00091: 1.6789901 1.6789901 1.6919507 1.7606944 1.8687026 :EIG00096: 1.9083349 1.9083349 1.9482906 1.9675414 1.9675414 :EIG00101: 1.9687880 1.9910467 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369226 0.421888 2.00000000 :BAN00039: 39 0.378186 0.438666 2.00000000 :BAN00040: 40 0.401834 0.440405 2.00000000 :BAN00041: 41 0.414165 0.457267 2.00000000 :BAN00042: 42 0.439673 0.493327 2.00000000 :BAN00043: 43 0.450637 0.526699 2.00000000 :BAN00044: 44 0.460197 0.546132 1.98168802 :BAN00045: 45 0.493397 0.556533 1.93470326 :BAN00046: 46 0.495499 0.556533 1.90565482 :BAN00047: 47 0.513924 0.657229 0.09534520 :BAN00048: 48 0.516954 0.681723 0.08260869 :BAN00049: 49 0.592411 0.753782 0.00000000 :BAN00050: 50 0.592882 0.753782 0.00000000 :BAN00051: 51 0.743342 0.835965 0.00000000 :BAN00052: 52 0.783774 0.837348 0.00000000 :BAN00053: 53 0.822626 0.842697 0.00000000 Energy to separate low and high energystates: 0.16748 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03966 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63262 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1925 0.0261 2.1186 4.3055 0.0000 1.2952 1.2701 1.1708 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3055 0.0725 -0.2229 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: 0.3078 0.3807 0.3618 0.3956 6.1200 0.4806 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.862204 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1126 -0.1960 0.0129 -0.3710 9.9608 -1.9677 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3911 1.5907 0.3953 0.0566 0.4675 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.804568 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421139 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.213997 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.505781 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.850422669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244741411 Ry :2S 001: 2S -59.168334699 Ry :2PP001: 2P* -50.870610941 Ry :2P 001: 2P -49.953182815 Ry :3S 001: 3S -5.837547669 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.751 0.000 0.000 -582.751 :1S 002: 1S -860.072617921 Ry :2S 002: 2S -108.205010013 Ry :2PP002: 2P* -96.561569357 Ry :2P 002: 2P -93.874284403 Ry :3S 002: 3S -12.961848551 Ry :3PP002: 3P* -9.050807093 Ry :3P 002: 3P -8.681755876 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544672954 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.501 0.000 0.000 -759.501 :1S 004: 1S -2844.674862663 Ry :2S 004: 2S -451.659033461 Ry :2PP004: 2P* -425.873340816 Ry :2P 004: 2P -395.507988234 Ry :3S 004: 3S -95.663844880 Ry :3PP004: 3P* -84.797887424 Ry :3P 004: 3P -78.879399789 Ry :3DD004: 3D* -59.857567727 Ry :3D 004: 3D -58.591408324 Ry :4S 004: 4S -18.369744932 Ry :4PP004: 4P* -14.372937590 Ry :4P 004: 4P -13.115177573 Ry :4DD004: 4D* -6.566765705 Ry :4D 004: 4D -6.348651548 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.871174 0.000000 14883.125728 14888.996902 :RTO002: 2 39.246480 0.000000 34991.570670 35030.817150 :RTO003: 3 15.200712 0.000000 304.050013 319.250725 :RTO004: 4 321.191507 0.000000 350518.809156 350840.000664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211387 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004662 :DIS : CHARGE DISTANCE ( 0.0013689 for atom 1 spin 1) 0.0006039 :BIG check (qbig,qrms,qtot) 0.456D-03 0.533D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10509 DISTAN 0.0001960 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004674 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.7993 Expected 0.3692 Next 0.4540 All 0.7905 :INFO : Bounds 0.473D-01 0.200D+00 0.220D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 0.799 PRED 0.369 NEXT 0.454 :INFO : DMIXM and Projections 0.473D-01 0.454D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.140D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.936D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268124 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.579 0.000 0.000 160.579 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.820 0.000 0.000 120.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.579 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.820000000 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 = 0.55052E+00 :EFG001: EFG = 0.91483 *10**21 V / m**2 V20 TOT/SRF= 0.79227 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45742 0.00000 0.00000 -0.45742 0.00000 0.00000 0.00000 -0.45742 0.00000 0.00000 -0.45742 0.00000 0.00000 0.00000 0.91483 0.00000 0.00000 0.91483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.83512 *10**21 V / m**2 V20 TOT/SRF= -1.58926 -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 0.91756 0.00000 0.00000 0.91756 0.00000 0.00000 0.00000 0.91756 0.00000 0.00000 0.91756 0.00000 0.00000 0.00000 -1.83512 0.00000 0.00000 -1.83512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63975E+00 :EFG003: EFG = 1.07811 *10**21 V / m**2 V20 TOT/SRF= 0.93367 -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 -0.53906 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 1.07811 0.00000 0.00000 1.07811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90421E-01 :EFG004: EFG = 3.51141 *10**21 V / m**2 V20 TOT/SRF= 3.04097 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75571 0.00000 0.00000 -1.75571 0.00000 0.00000 0.00000 -1.75571 0.00000 0.00000 -1.75571 0.00000 0.00000 0.00000 3.51141 0.00000 0.00000 3.51141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.111 0.000 0.000 742.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 880.998 0.000 0.000 880.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654273E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :DEN : DENSITY INTEGRALS = -19163.443316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19879 -0.29160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63549 0.19879 -0.83428 v5,v5c,v5x -1.05191 -0.29160 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63484 v5,v5c,v5x 0.33451 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3484595 -3.3484595 -3.3443567 -3.3443567 -3.3389557 :EIG00006: -3.3380847 -1.9686794 -1.9684370 -1.9678956 -1.9678956 :EIG00011: -1.9678382 -1.9678382 -1.9676841 -1.9676643 -1.9668686 :EIG00016: -1.9668229 -1.7307824 -1.7141140 -0.7937026 -0.6955799 :EIG00021: -0.5445869 -0.5445869 -0.5182280 -0.5095259 -0.5095259 :EIG00026: -0.4251999 -0.2546139 -0.1730458 0.2470615 0.2821152 :EIG00031: 0.2867341 0.3044950 0.3044950 0.3370296 0.3370296 :EIG00036: 0.3427632 0.3916076 0.4126583 0.4126583 0.4141547 :EIG00041: 0.4141547 0.4890174 0.5267853 0.5284318 0.5550156 :EIG00046: 0.5550156 0.5692384 0.6798997 0.7538161 0.7538161 :EIG00051: 0.7581257 0.7837659 0.8340555 0.8352875 0.8365402 :EIG00056: 0.8487806 0.8487806 0.8577335 0.8577335 0.8595842 :EIG00061: 0.8627307 0.8674912 0.8674912 0.8748449 0.8834254 :EIG00066: 0.8834254 0.9007119 0.9364855 0.9636251 0.9933090 :EIG00071: 1.0112328 1.0593511 1.0801751 1.0869742 1.0869742 :EIG00076: 1.1079520 1.1079520 1.1831322 1.2509004 1.2509004 :EIG00081: 1.2675005 1.3573521 1.4377374 1.4617459 1.4617459 :EIG00086: 1.5261977 1.5314342 1.5702313 1.5760915 1.5760915 :EIG00091: 1.6789830 1.6789830 1.6919874 1.7606986 1.8687126 :EIG00096: 1.9083503 1.9083503 1.9482828 1.9675433 1.9675433 :EIG00101: 1.9687883 1.9910516 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369258 0.421930 2.00000000 :BAN00039: 39 0.378200 0.438732 2.00000000 :BAN00040: 40 0.401820 0.440475 2.00000000 :BAN00041: 41 0.414155 0.457352 2.00000000 :BAN00042: 42 0.439744 0.493389 2.00000000 :BAN00043: 43 0.450685 0.526788 2.00000000 :BAN00044: 44 0.460234 0.546168 1.98169880 :BAN00045: 45 0.493482 0.556597 1.93463640 :BAN00046: 46 0.495573 0.556597 1.90568750 :BAN00047: 47 0.513984 0.657263 0.09534245 :BAN00048: 48 0.517024 0.681735 0.08263486 :BAN00049: 49 0.592492 0.753816 0.00000000 :BAN00050: 50 0.592962 0.753816 0.00000000 :BAN00051: 51 0.743374 0.835956 0.00000000 :BAN00052: 52 0.783766 0.837335 0.00000000 :BAN00053: 53 0.822621 0.842685 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03972 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1919 0.0261 2.1186 4.3055 0.0000 1.2952 1.2700 1.1707 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3055 0.0725 -0.2228 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: 0.3078 0.3807 0.3618 0.3956 6.1195 0.4807 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.860258 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3911 1.5909 0.3953 0.0566 0.4676 0.0099 0.4765 :VZZ002: EFG INSIDE SPHERE 2 = -1.808618 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421163 :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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5859 0.0298 -0.6591 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213745 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498825 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.505355 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848585696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244675755 Ry :2S 001: 2S -59.168248102 Ry :2PP001: 2P* -50.870526902 Ry :2P 001: 2P -49.953098553 Ry :3S 001: 3S -5.837456842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.105 0.000 0.000 -582.105 :1S 002: 1S -860.072648067 Ry :2S 002: 2S -108.205032088 Ry :2PP002: 2P* -96.561592831 Ry :2P 002: 2P -93.874307693 Ry :3S 002: 3S -12.961855294 Ry :3PP002: 3P* -9.050813736 Ry :3P 002: 3P -8.681762258 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544678692 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.132 0.000 0.000 -760.132 :1S 004: 1S -2844.674856771 Ry :2S 004: 2S -451.659028439 Ry :2PP004: 2P* -425.873335692 Ry :2P 004: 2P -395.507983152 Ry :3S 004: 3S -95.663840759 Ry :3PP004: 3P* -84.797883234 Ry :3P 004: 3P -78.879395712 Ry :3DD004: 3D* -59.857563471 Ry :3D 004: 3D -58.591404096 Ry :4S 004: 4S -18.369746724 Ry :4PP004: 4P* -14.372939796 Ry :4P 004: 4P -13.115180299 Ry :4DD004: 4D* -6.566769650 Ry :4D 004: 4D -6.348655680 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870817 0.000000 14883.126100 14888.996917 :RTO002: 2 39.246542 0.000000 34991.571065 35030.817606 :RTO003: 3 15.200669 0.000000 304.050000 319.250669 :RTO004: 4 321.191352 0.000000 350518.808656 350840.000008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211633 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268124 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004180 :DIS : CHARGE DISTANCE ( 0.0008948 for atom 1 spin 1) 0.0004306 :BIG check (qbig,qrms,qtot) 0.298D-03 0.364D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10520 DISTAN 0.0001507 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003093 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.7175 Expected 0.4540 Next 0.4740 All 0.6646 :INFO : Bounds 0.711D-01 0.200D+00 0.211D+00 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 3.983 RED 0.717 PRED 0.454 NEXT 0.474 :INFO : DMIXM and Projections 0.711D-01 0.474D+00 :DIRP : |BROYD|= 0.172D-02 |PRATT|= 0.165D-03 ANGLE= 51.1 DEGREES :DIRB : |BROYD|= 0.865D-02 |PRATT|= 0.937D-03 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213925 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.006 0.000 0.000 160.006 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.866 0.000 0.000 120.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.006 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.006000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.866000000 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 = 0.55069E+00 :EFG001: EFG = 0.89382 *10**21 V / m**2 V20 TOT/SRF= 0.77407 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44691 0.00000 0.00000 -0.44691 0.00000 0.00000 0.00000 -0.44691 0.00000 0.00000 -0.44691 0.00000 0.00000 0.00000 0.89382 0.00000 0.00000 0.89382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.84183 *10**21 V / m**2 V20 TOT/SRF= -1.59507 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92091 0.00000 0.00000 0.92091 0.00000 0.00000 0.00000 0.92091 0.00000 0.00000 0.92091 0.00000 0.00000 0.00000 -1.84183 0.00000 0.00000 -1.84183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07897 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90329E-01 :EFG004: EFG = 3.51991 *10**21 V / m**2 V20 TOT/SRF= 3.04833 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75996 0.00000 0.00000 -1.75996 0.00000 0.00000 0.00000 -1.75996 0.00000 0.00000 -1.75996 0.00000 0.00000 0.00000 3.51991 0.00000 0.00000 3.51991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.279 0.000 0.000 739.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4032812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654387E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214699E-02 :DEN : DENSITY INTEGRALS = -19163.434475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19863 -0.83428 v5,v5c,v5x -1.05180 -0.29150 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483017 -3.3483017 -3.3441989 -3.3441989 -3.3387348 :EIG00006: -3.3378638 -1.9686199 -1.9683775 -1.9678386 -1.9678386 :EIG00011: -1.9677812 -1.9677812 -1.9676252 -1.9676053 -1.9668123 :EIG00016: -1.9667666 -1.7308994 -1.7142293 -0.7938282 -0.6957209 :EIG00021: -0.5447010 -0.5447010 -0.5183246 -0.5096370 -0.5096370 :EIG00026: -0.4252947 -0.2545176 -0.1729542 0.2470085 0.2822068 :EIG00031: 0.2866082 0.3043765 0.3043765 0.3371590 0.3371590 :EIG00036: 0.3428145 0.3917675 0.4127935 0.4127935 0.4140523 :EIG00041: 0.4140523 0.4891931 0.5269321 0.5285652 0.5551774 :EIG00046: 0.5551774 0.5693964 0.6799122 0.7539166 0.7539166 :EIG00051: 0.7581101 0.7837033 0.8341453 0.8351432 0.8365635 :EIG00056: 0.8486469 0.8486469 0.8576144 0.8576144 0.8594617 :EIG00061: 0.8626439 0.8673651 0.8673651 0.8747191 0.8832891 :EIG00066: 0.8832891 0.9006226 0.9364069 0.9635443 0.9932631 :EIG00071: 1.0111302 1.0593875 1.0801386 1.0869748 1.0869748 :EIG00076: 1.1079130 1.1079130 1.1830988 1.2508931 1.2508931 :EIG00081: 1.2674830 1.3573640 1.4377735 1.4617465 1.4617465 :EIG00086: 1.5263007 1.5313995 1.5703214 1.5761455 1.5761455 :EIG00091: 1.6789434 1.6789434 1.6920860 1.7607150 1.8687384 :EIG00096: 1.9083911 1.9083911 1.9482606 1.9675476 1.9675476 :EIG00101: 1.9687729 1.9910143 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369329 0.421909 2.00000000 :BAN00039: 39 0.378187 0.438892 2.00000000 :BAN00040: 40 0.401709 0.440644 2.00000000 :BAN00041: 41 0.414052 0.457519 2.00000000 :BAN00042: 42 0.439904 0.493566 2.00000000 :BAN00043: 43 0.450804 0.526935 2.00000000 :BAN00044: 44 0.460275 0.546279 1.98168936 :BAN00045: 45 0.493643 0.556753 1.93450063 :BAN00046: 46 0.495737 0.556753 1.90566238 :BAN00047: 47 0.514099 0.657349 0.09538686 :BAN00048: 48 0.517177 0.681759 0.08276078 :BAN00049: 49 0.592652 0.753917 0.00000000 :BAN00050: 50 0.593122 0.753917 0.00000000 :BAN00051: 51 0.743462 0.835840 0.00000000 :BAN00052: 52 0.783703 0.837198 0.00000000 :BAN00053: 53 0.822536 0.842554 0.00000000 Energy to separate low and high energystates: 0.16760 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03986 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4241 6.1910 0.0261 2.1186 4.3054 0.0000 1.2949 1.2701 1.1707 2.4552 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3053 0.0725 -0.2228 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: 0.3078 0.3808 0.3618 0.3956 6.1185 0.4808 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.885013 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603910.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5911 0.3954 0.0566 0.4677 0.0098 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.815349 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 1.4813 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 -0.6976 0.1706 -0.5860 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212704 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2739 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.504567 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845295049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244591310 Ry :2S 001: 2S -59.168121268 Ry :2PP001: 2P* -50.870406010 Ry :2P 001: 2P -49.952977127 Ry :3S 001: 3S -5.837278904 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.538 0.000 0.000 -580.538 :1S 002: 1S -860.072661425 Ry :2S 002: 2S -108.205026158 Ry :2PP002: 2P* -96.561590636 Ry :2P 002: 2P -93.874305005 Ry :3S 002: 3S -12.961800141 Ry :3PP002: 3P* -9.050758296 Ry :3P 002: 3P -8.681705961 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544822029 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 -2844.675040618 Ry :2S 004: 2S -451.659209414 Ry :2PP004: 2P* -425.873517451 Ry :2P 004: 2P -395.508164643 Ry :3S 004: 3S -95.664012492 Ry :3PP004: 3P* -84.798055453 Ry :3P 004: 3P -78.879567345 Ry :3DD004: 3D* -59.857736607 Ry :3D 004: 3D -58.591577040 Ry :4S 004: 4S -18.369900125 Ry :4PP004: 4P* -14.373092222 Ry :4P 004: 4P -13.115331424 Ry :4DD004: 4D* -6.566918052 Ry :4D 004: 4D -6.348803649 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870022 0.000000 14883.127439 14888.997461 :RTO002: 2 39.245553 0.000000 34991.572435 35030.817988 :RTO003: 3 15.200770 0.000000 304.049996 319.250766 :RTO004: 4 321.194329 0.000000 350518.811258 350840.005586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267792 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213481 :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= 12.4254296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213925 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001860 :DIS : CHARGE DISTANCE ( 0.0003927 for atom 1 spin 1) 0.0001937 :BIG check (qbig,qrms,qtot) 0.131D-03 0.164D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10551 DISTAN 0.0001231 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0001330 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.6527 Expected 0.4740 Next 0.5945 All 0.4466 :INFO : Bounds 0.142D+00 0.200D+00 0.168D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 3.923 RED 0.653 PRED 0.474 NEXT 0.594 :INFO : DMIXM and Projections 0.142D+00 0.594D+00 :DIRP : |BROYD|= 0.705D-03 |PRATT|= 0.266D-03 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.836D-03 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213911 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.741 0.000 0.000 158.741 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 0.000 158.741 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 158.741000000 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 -------- --------- :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 = 0.55064E+00 :EFG001: EFG = 0.86667 *10**21 V / m**2 V20 TOT/SRF= 0.75056 -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 -0.43333 0.00000 0.00000 -0.43333 0.00000 0.00000 0.00000 -0.43333 0.00000 0.00000 -0.43333 0.00000 0.00000 0.00000 0.86667 0.00000 0.00000 0.86667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84474 *10**21 V / m**2 V20 TOT/SRF= -1.59759 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92237 0.00000 0.00000 0.92237 0.00000 0.00000 0.00000 0.92237 0.00000 0.00000 0.92237 0.00000 0.00000 0.00000 -1.84474 0.00000 0.00000 -1.84474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08036 *10**21 V / m**2 V20 TOT/SRF= 0.93562 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 1.08036 0.00000 0.00000 1.08036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90335E-01 :EFG004: EFG = 3.52098 *10**21 V / m**2 V20 TOT/SRF= 3.04926 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76049 0.00000 0.00000 -1.76049 0.00000 0.00000 0.00000 -1.76049 0.00000 0.00000 -1.76049 0.00000 0.00000 0.00000 3.52098 0.00000 0.00000 3.52098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.305 0.000 0.000 742.305 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.160 0.000 0.000 885.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555946E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654714E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214847E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214847E-02 :DEN : DENSITY INTEGRALS = -19163.426866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19865 -0.29161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19865 -0.83428 v5,v5c,v5x -1.05190 -0.29161 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483409 -3.3483409 -3.3442379 -3.3442379 -3.3386779 :EIG00006: -3.3378068 -1.9685846 -1.9683422 -1.9678015 -1.9678015 :EIG00011: -1.9677441 -1.9677441 -1.9675904 -1.9675705 -1.9667743 :EIG00016: -1.9667286 -1.7309206 -1.7142516 -0.7938255 -0.6957122 :EIG00021: -0.5447123 -0.5447123 -0.5183403 -0.5096502 -0.5096502 :EIG00026: -0.4253055 -0.2545394 -0.1729598 0.2470071 0.2822090 :EIG00031: 0.2866173 0.3043826 0.3043826 0.3371589 0.3371589 :EIG00036: 0.3427873 0.3917107 0.4127839 0.4127839 0.4140588 :EIG00041: 0.4140588 0.4892215 0.5268773 0.5285961 0.5551749 :EIG00046: 0.5551749 0.5693438 0.6799149 0.7539279 0.7539279 :EIG00051: 0.7581095 0.7836876 0.8341096 0.8351055 0.8365509 :EIG00056: 0.8486042 0.8486042 0.8575722 0.8575722 0.8594208 :EIG00061: 0.8626050 0.8673178 0.8673178 0.8746794 0.8832430 :EIG00066: 0.8832430 0.9006242 0.9363706 0.9635399 0.9932451 :EIG00071: 1.0111286 1.0593777 1.0801476 1.0869602 1.0869602 :EIG00076: 1.1078999 1.1078999 1.1831071 1.2508889 1.2508889 :EIG00081: 1.2674843 1.3573483 1.4377785 1.4617388 1.4617388 :EIG00086: 1.5262784 1.5314071 1.5703092 1.5761323 1.5761323 :EIG00091: 1.6789499 1.6789499 1.6920553 1.7607130 1.8687328 :EIG00096: 1.9083791 1.9083791 1.9482683 1.9675514 1.9675514 :EIG00101: 1.9687670 1.9909996 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369319 0.421912 2.00000000 :BAN00039: 39 0.378175 0.438895 2.00000000 :BAN00040: 40 0.401712 0.440639 2.00000000 :BAN00041: 41 0.414059 0.457487 2.00000000 :BAN00042: 42 0.439890 0.493595 2.00000000 :BAN00043: 43 0.450813 0.526880 2.00000000 :BAN00044: 44 0.460274 0.546307 1.98164555 :BAN00045: 45 0.493609 0.556749 1.93451614 :BAN00046: 46 0.495732 0.556749 1.90554660 :BAN00047: 47 0.514065 0.657353 0.09544520 :BAN00048: 48 0.517165 0.681758 0.08284651 :BAN00049: 49 0.592632 0.753928 0.00000000 :BAN00050: 50 0.593102 0.753928 0.00000000 :BAN00051: 51 0.743473 0.835805 0.00000000 :BAN00052: 52 0.783688 0.837160 0.00000000 :BAN00053: 53 0.822508 0.842516 0.00000000 Energy to separate low and high energystates: 0.16759 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03986 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63282 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 43.057440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.954612.713528.0420 0.2918 5.4133 7.3002 0.0000 7.2616 2.6048 1.778116.3975 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3053 0.0725 -0.2228 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: 1.8673 0.3741 6.6513 0.3641 27.9696 0.3974 0.2857 0.3784 :VZZ001: EFG INSIDE SPHERE 1 = -542.762498 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 25.673847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.761412.132611.6574 0.1057 5.9726 6.1599 0.0000 2.4074 2.1238 2.8866 4.2396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.6487 0.4226 12.1197 0.3663 1.6966 0.3688 0.1054 0.3846 :VZZ002: EFG INSIDE SPHERE 2 = -410.037299 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 21.588326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.459317.9542 0.7357 0.3624 7.326810.6274 0.0000 0.4077 0.0374 0.1007 0.1899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.6021 0.3644 17.7836 0.3519 0.7058 0.3816 0.3535 0.3670 :VZZ003: EFG INSIDE SPHERE 3 = -91.652155 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 66.248803 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0172 5.935620.111138.1411 2.0385 3.8972 0.0000 5.8659 6.3690 2.3337 5.5424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.1651 0.3668 1.1641 0.3646 20.0912 0.3673 38.1350 0.3859 :VZZ004: EFG INSIDE SPHERE 4 = -114.767031 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.056661 :SUM : SUM OF EIGENVALUES = -81.845096334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244662640 Ry :2S 001: 2S -59.168142431 Ry :2PP001: 2P* -50.870433189 Ry :2P 001: 2P -49.953003777 Ry :3S 001: 3S -5.837284063 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.363 0.000 0.000 -582.363 :1S 002: 1S -860.072569548 Ry :2S 002: 2S -108.204946610 Ry :2PP002: 2P* -96.561508567 Ry :2P 002: 2P -93.874223272 Ry :3S 002: 3S -12.961760670 Ry :3PP002: 3P* -9.050719267 Ry :3P 002: 3P -8.681667729 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544838068 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.785 0.000 0.000 -763.785 :1S 004: 1S -2844.675188974 Ry :2S 004: 2S -451.659344949 Ry :2PP004: 2P* -425.873655733 Ry :2P 004: 2P -395.508301951 Ry :3S 004: 3S -95.664122936 Ry :3PP004: 3P* -84.798167188 Ry :3P 004: 3P -78.879677663 Ry :3DD004: 3D* -59.857850535 Ry :3D 004: 3D -58.591690487 Ry :4S 004: 4S -18.369974828 Ry :4PP004: 4P* -14.373165440 Ry :4P 004: 4P -13.115402540 Ry :4DD004: 4D* -6.566984948 Ry :4D 004: 4D -6.348869834 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 34.378648 0.000000 14883.128147 14917.506794 :RTO002: 2 66.911650 0.000000 34991.571142 35058.482791 :RTO003: 3 23.183523 0.000000 304.050032 327.233555 :RTO004: 4 354.568458 0.000000 350518.817007 350873.385465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 117.4416173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.0565955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 43.6730868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 23.5883259 :NTO004: TOTAL CHARGE IN SPHERE 4 = 112.2462923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 586.57022 0.42280 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213911 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 21.1234740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 12.1286577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 11.3554804 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 41.0108370 :DIS : CHARGE DISTANCE (41.0108370 for atom 4 spin 1) 21.4046123 :BIG check (qbig,qrms,qtot) 0.137D+02 0.173D+02 0.214D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10526 DISTAN 10.2385151 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 10.1150102 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction ******** Expected 0.5945 Next 0.0001 All ******** :INFO : Bounds 0.711D-01 0.200D+00 0.100D+03 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED ******** PRED 0.594 NEXT 0.000 :INFO : DMIXM and Projections 0.711D-01 0.659D-04 :DIRP : |BROYD|= 0.214D-02 |PRATT|= 0.109D+02 ANGLE= 68.9 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.320D+02 ANGLE= 80.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479066 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.942 0.000 0.000 159.942 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 0.000 159.942 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 159.942000000 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 -------- --------- :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 = 0.55050E+00 :EFG001: EFG = 0.89880 *10**21 V / m**2 V20 TOT/SRF= 0.77839 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44940 0.00000 0.00000 -0.44940 0.00000 0.00000 0.00000 -0.44940 0.00000 0.00000 -0.44940 0.00000 0.00000 0.00000 0.89880 0.00000 0.00000 0.89880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34425E+00 :EFG002: EFG = -1.83693 *10**21 V / m**2 V20 TOT/SRF= -1.59082 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91846 0.00000 0.00000 0.91846 0.00000 0.00000 0.00000 0.91846 0.00000 0.00000 0.91846 0.00000 0.00000 0.00000 -1.83693 0.00000 0.00000 -1.83693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63974E+00 :EFG003: EFG = 1.07901 *10**21 V / m**2 V20 TOT/SRF= 0.93445 -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 -0.53950 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 1.07901 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 = 0.90418E-01 :EFG004: EFG = 3.51294 *10**21 V / m**2 V20 TOT/SRF= 3.04229 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75647 0.00000 0.00000 -1.75647 0.00000 0.00000 0.00000 -1.75647 0.00000 0.00000 -1.75647 0.00000 0.00000 0.00000 3.51294 0.00000 0.00000 3.51294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 881.494 0.000 0.000 881.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215135E-02 :DEN : DENSITY INTEGRALS = -19163.461102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19880 -0.29157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63547 0.19880 -0.83427 v5,v5c,v5x -1.05190 -0.29157 -0.76033 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96930 -0.63482 v5,v5c,v5x 0.33448 0.96930 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483988 -3.3483988 -3.3442957 -3.3442957 -3.3388540 :EIG00006: -3.3379829 -1.9686864 -1.9684440 -1.9679021 -1.9679021 :EIG00011: -1.9678447 -1.9678447 -1.9676914 -1.9676716 -1.9668749 :EIG00016: -1.9668292 -1.7307317 -1.7140618 -0.7936940 -0.6955810 :EIG00021: -0.5445516 -0.5445516 -0.5181917 -0.5094878 -0.5094878 :EIG00026: -0.4251748 -0.2546251 -0.1730596 0.2470586 0.2821171 :EIG00031: 0.2867320 0.3044989 0.3044989 0.3370529 0.3370529 :EIG00036: 0.3427703 0.3916374 0.4126700 0.4126700 0.4141631 :EIG00041: 0.4141631 0.4890807 0.5268298 0.5284790 0.5550537 :EIG00046: 0.5550537 0.5692851 0.6798972 0.7538388 0.7538388 :EIG00051: 0.7581575 0.7838086 0.8340705 0.8353690 0.8365417 :EIG00056: 0.8488667 0.8488667 0.8578162 0.8578162 0.8596693 :EIG00061: 0.8628010 0.8675823 0.8675823 0.8749282 0.8835179 :EIG00066: 0.8835179 0.9007301 0.9365613 0.9636489 0.9933556 :EIG00071: 1.0112564 1.0593651 1.0801760 1.0869763 1.0869763 :EIG00076: 1.1079670 1.1079670 1.1831288 1.2509062 1.2509062 :EIG00081: 1.2675126 1.3573508 1.4377262 1.4617462 1.4617462 :EIG00086: 1.5261980 1.5314317 1.5702173 1.5760931 1.5760931 :EIG00091: 1.6789829 1.6789829 1.6919840 1.7607035 1.8687080 :EIG00096: 1.9083493 1.9083493 1.9482907 1.9675353 1.9675353 :EIG00101: 1.9687909 1.9910681 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369269 0.421937 2.00000000 :BAN00039: 39 0.378207 0.438777 2.00000000 :BAN00040: 40 0.401824 0.440515 2.00000000 :BAN00041: 41 0.414163 0.457393 2.00000000 :BAN00042: 42 0.439781 0.493455 2.00000000 :BAN00043: 43 0.450717 0.526833 2.00000000 :BAN00044: 44 0.460235 0.546206 1.98167940 :BAN00045: 45 0.493530 0.556633 1.93459672 :BAN00046: 46 0.495622 0.556633 1.90565287 :BAN00047: 47 0.514008 0.657286 0.09536929 :BAN00048: 48 0.517068 0.681736 0.08270172 :BAN00049: 49 0.592544 0.753839 0.00000000 :BAN00050: 50 0.593014 0.753839 0.00000000 :BAN00051: 51 0.743399 0.836030 0.00000000 :BAN00052: 52 0.783809 0.837416 0.00000000 :BAN00053: 53 0.822685 0.842765 0.00000000 Energy to separate low and high energystates: 0.16751 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03976 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1914 0.0261 2.1186 4.3055 0.0000 1.2950 1.2700 1.1707 2.4557 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3054 0.0725 -0.2229 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: 0.3078 0.3807 0.3619 0.3956 6.1189 0.4808 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.873578 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603910.0174 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5910 0.3953 0.0566 0.4676 0.0099 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.811147 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421220 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.213741 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6795 3.3656 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7713 -0.5223 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2739 0.3279 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.505698 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846566807 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244552899 Ry :2S 001: 2S -59.168122233 Ry :2PP001: 2P* -50.870400567 Ry :2P 001: 2P -49.952972274 Ry :3S 001: 3S -5.837378403 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.685 0.000 0.000 -582.685 :1S 002: 1S -860.072654069 Ry :2S 002: 2S -108.205037621 Ry :2PP002: 2P* -96.561598507 Ry :2P 002: 2P -93.874313353 Ry :3S 002: 3S -12.961860925 Ry :3PP002: 3P* -9.050819546 Ry :3P 002: 3P -8.681768143 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544673526 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.645 0.000 0.000 -760.645 :1S 004: 1S -2844.674708043 Ry :2S 004: 2S -451.658874539 Ry :2PP004: 2P* -425.873182801 Ry :2P 004: 2P -395.507829902 Ry :3S 004: 3S -95.663682675 Ry :3PP004: 3P* -84.797725252 Ry :3P 004: 3P -78.879237888 Ry :3DD004: 3D* -59.857405635 Ry :3D 004: 3D -58.591246261 Ry :4S 004: 4S -18.369612621 Ry :4PP004: 4P* -14.372807864 Ry :4P 004: 4P -13.115050985 Ry :4DD004: 4D* -6.566646501 Ry :4D 004: 4D -6.348533468 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870787 0.000000 14883.125292 14888.996078 :RTO002: 2 39.246611 0.000000 34991.570952 35030.817563 :RTO003: 3 15.200666 0.000000 304.049999 319.250665 :RTO004: 4 321.186923 0.000000 350518.806573 350839.993496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426265 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212204 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001011 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005810 :DIS : CHARGE DISTANCE ( 0.0005810 for atom 4 spin 1) 0.0003179 :BIG check (qbig,qrms,qtot) 0.194D-03 0.262D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10481 DISTAN 0.0001573 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002668 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.2851 All 0.0000 :INFO : Bounds 0.142D+00 0.200D+00 0.351D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.000 PRED 0.000 NEXT 0.285 :INFO : DMIXM and Projections 0.142D+00 0.285D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.337D-03 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.761D-02 |PRATT|= 0.163D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213968 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.190 0.000 0.000 160.190 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.849 0.000 0.000 120.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.190 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.849 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.849000000 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 = 0.55059E+00 :EFG001: EFG = 0.86846 *10**21 V / m**2 V20 TOT/SRF= 0.75211 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43423 0.00000 0.00000 -0.43423 0.00000 0.00000 0.00000 -0.43423 0.00000 0.00000 -0.43423 0.00000 0.00000 0.00000 0.86846 0.00000 0.00000 0.86846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84388 *10**21 V / m**2 V20 TOT/SRF= -1.59685 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92194 0.00000 0.00000 0.92194 0.00000 0.00000 0.00000 0.92194 0.00000 0.00000 0.92194 0.00000 0.00000 0.00000 -1.84388 0.00000 0.00000 -1.84388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63966E+00 :EFG003: EFG = 1.07983 *10**21 V / m**2 V20 TOT/SRF= 0.93516 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90361E-01 :EFG004: EFG = 3.51751 *10**21 V / m**2 V20 TOT/SRF= 3.04625 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75875 0.00000 0.00000 -1.75875 0.00000 0.00000 0.00000 -1.75875 0.00000 0.00000 -1.75875 0.00000 0.00000 0.00000 3.51751 0.00000 0.00000 3.51751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.173 0.000 0.000 742.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.191 0.000 0.000 884.191 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654543E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654543E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215070E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215070E-02 :DEN : DENSITY INTEGRALS = -19163.436818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19868 -0.29163 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63560 0.19868 -0.83428 v5,v5c,v5x -1.05192 -0.29163 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483908 -3.3483908 -3.3442879 -3.3442879 -3.3387221 :EIG00006: -3.3378510 -1.9686007 -1.9683584 -1.9678180 -1.9678180 :EIG00011: -1.9677606 -1.9677606 -1.9676064 -1.9675865 -1.9667909 :EIG00016: -1.9667452 -1.7308658 -1.7141965 -0.7937868 -0.6956728 :EIG00021: -0.5446645 -0.5446645 -0.5182976 -0.5096018 -0.5096018 :EIG00026: -0.4252668 -0.2545596 -0.1729803 0.2470207 0.2821839 :EIG00031: 0.2866533 0.3044175 0.3044175 0.3371278 0.3371278 :EIG00036: 0.3427709 0.3916592 0.4127517 0.4127517 0.4140894 :EIG00041: 0.4140894 0.4891837 0.5268292 0.5285656 0.5551343 :EIG00046: 0.5551343 0.5692905 0.6799123 0.7539049 0.7539049 :EIG00051: 0.7581275 0.7837275 0.8340860 0.8351815 0.8365515 :EIG00056: 0.8486816 0.8486816 0.8576435 0.8576435 0.8594936 :EIG00061: 0.8626624 0.8673942 0.8673942 0.8747516 0.8833237 :EIG00066: 0.8833237 0.9006577 0.9364269 0.9635731 0.9932831 :EIG00071: 1.0111685 1.0593753 1.0801596 1.0869647 1.0869647 :EIG00076: 1.1079211 1.1079211 1.1831159 1.2508967 1.2508967 :EIG00081: 1.2674988 1.3573483 1.4377672 1.4617415 1.4617415 :EIG00086: 1.5262528 1.5314175 1.5702889 1.5761201 1.5761201 :EIG00091: 1.6789625 1.6789625 1.6920337 1.7607137 1.8687296 :EIG00096: 1.9083733 1.9083733 1.9482802 1.9675493 1.9675493 :EIG00101: 1.9687760 1.9910158 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369299 0.421946 2.00000000 :BAN00039: 39 0.378179 0.438855 2.00000000 :BAN00040: 40 0.401745 0.440596 2.00000000 :BAN00041: 41 0.414089 0.457439 2.00000000 :BAN00042: 42 0.439848 0.493557 2.00000000 :BAN00043: 43 0.450782 0.526832 2.00000000 :BAN00044: 44 0.460263 0.546282 1.98164180 :BAN00045: 45 0.493561 0.556710 1.93455096 :BAN00046: 46 0.495688 0.556710 1.90553708 :BAN00047: 47 0.514029 0.657331 0.09544205 :BAN00048: 48 0.517123 0.681752 0.08282811 :BAN00049: 49 0.592587 0.753905 0.00000000 :BAN00050: 50 0.593057 0.753905 0.00000000 :BAN00051: 51 0.743454 0.835870 0.00000000 :BAN00052: 52 0.783727 0.837234 0.00000000 :BAN00053: 53 0.822561 0.842589 0.00000000 Energy to separate low and high energystates: 0.16756 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03982 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1913 0.0261 2.1186 4.3055 0.0000 1.2947 1.2705 1.1710 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3078 0.3808 0.3618 0.3956 6.1188 0.4808 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.914204 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5910 0.3953 0.0566 0.4677 0.0098 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.811670 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212806 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.506450 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845618852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244659992 Ry :2S 001: 2S -59.168167247 Ry :2PP001: 2P* -50.870454418 Ry :2P 001: 2P -49.953025326 Ry :3S 001: 3S -5.837331904 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.221 0.000 0.000 -582.221 :1S 002: 1S -860.072587470 Ry :2S 002: 2S -108.204965883 Ry :2PP002: 2P* -96.561527771 Ry :2P 002: 2P -93.874242485 Ry :3S 002: 3S -12.961776808 Ry :3PP002: 3P* -9.050735389 Ry :3P 002: 3P -8.681683786 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544775834 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 -2844.675039446 Ry :2S 004: 2S -451.659200470 Ry :2PP004: 2P* -425.873510104 Ry :2P 004: 2P -395.508156727 Ry :3S 004: 3S -95.663990785 Ry :3PP004: 3P* -84.798034371 Ry :3P 004: 3P -78.879545657 Ry :3DD004: 3D* -59.857716555 Ry :3D 004: 3D -58.591556768 Ry :4S 004: 4S -18.369868936 Ry :4PP004: 4P* -14.373060968 Ry :4P 004: 4P -13.115299952 Ry :4DD004: 4D* -6.566886349 Ry :4D 004: 4D -6.348771883 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870496 0.000000 14883.127391 14888.997887 :RTO002: 2 39.245575 0.000000 34991.571250 35030.816825 :RTO003: 3 15.200749 0.000000 304.049999 319.250748 :RTO004: 4 321.194021 0.000000 350518.813108 350840.007129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212942 :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= 12.4252825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213968 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000797 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002283 :DIS : CHARGE DISTANCE ( 0.0003263 for atom 1 spin 1) 0.0002022 :BIG check (qbig,qrms,qtot) 0.109D-03 0.156D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10531 DISTAN 0.0000664 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0000949 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.3903 Expected 0.2851 Next 0.3700 All 0.3587 :INFO : Bounds 0.284D+00 0.200D+00 0.270D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.892 RED 0.390 PRED 0.285 NEXT 0.370 :INFO : DMIXM and Projections 0.200D+00 0.370D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.200D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.820D-03 ANGLE= 84.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268813 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214263 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.952 0.000 0.000 159.952 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.260 0.000 0.000 121.260 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.952 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.260 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.952000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.260000000 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 = 0.55053E+00 :EFG001: EFG = 0.85604 *10**21 V / m**2 V20 TOT/SRF= 0.74135 -0.03491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42802 0.00000 0.00000 -0.42802 0.00000 0.00000 0.00000 -0.42802 0.00000 0.00000 -0.42802 0.00000 0.00000 0.00000 0.85604 0.00000 0.00000 0.85604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84578 *10**21 V / m**2 V20 TOT/SRF= -1.59849 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92289 0.00000 0.00000 0.92289 0.00000 0.00000 0.00000 0.92289 0.00000 0.00000 0.92289 0.00000 0.00000 0.00000 -1.84578 0.00000 0.00000 -1.84578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63968E+00 :EFG003: EFG = 1.08074 *10**21 V / m**2 V20 TOT/SRF= 0.93595 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 1.08074 0.00000 0.00000 1.08074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90377E-01 :EFG004: EFG = 3.51702 *10**21 V / m**2 V20 TOT/SRF= 3.04583 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75851 0.00000 0.00000 -1.75851 0.00000 0.00000 0.00000 -1.75851 0.00000 0.00000 -1.75851 0.00000 0.00000 0.00000 3.51702 0.00000 0.00000 3.51702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.093 0.000 0.000 744.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.049 0.000 0.000 884.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215447E-02 :DEN : DENSITY INTEGRALS = -19163.447509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19873 -0.29167 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63554 0.19873 -0.83427 v5,v5c,v5x -1.05196 -0.29167 -0.76030 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63481 v5,v5c,v5x 0.33449 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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483934 -3.3483934 -3.3442903 -3.3442903 -3.3386823 :EIG00006: -3.3378111 -1.9685915 -1.9683491 -1.9678065 -1.9678065 :EIG00011: -1.9677490 -1.9677490 -1.9675974 -1.9675775 -1.9667785 :EIG00016: -1.9667328 -1.7308193 -1.7141498 -0.7937578 -0.6956452 :EIG00021: -0.5446255 -0.5446255 -0.5182625 -0.5095623 -0.5095623 :EIG00026: -0.4252376 -0.2545919 -0.1730075 0.2470272 0.2821674 :EIG00031: 0.2866771 0.3044431 0.3044431 0.3371179 0.3371179 :EIG00036: 0.3427561 0.3916312 0.4127304 0.4127304 0.4141152 :EIG00041: 0.4141152 0.4891988 0.5268128 0.5285795 0.5551270 :EIG00046: 0.5551270 0.5692755 0.6799081 0.7539036 0.7539036 :EIG00051: 0.7581481 0.7837594 0.8340659 0.8352474 0.8365426 :EIG00056: 0.8487465 0.8487465 0.8577038 0.8577038 0.8595563 :EIG00061: 0.8627095 0.8674596 0.8674596 0.8748146 0.8833921 :EIG00066: 0.8833921 0.9006850 0.9364769 0.9636009 0.9933140 :EIG00071: 1.0112008 1.0593727 1.0801689 1.0869597 1.0869597 :EIG00076: 1.1079321 1.1079321 1.1831214 1.2508991 1.2508991 :EIG00081: 1.2675085 1.3573374 1.4377542 1.4617379 1.4617379 :EIG00086: 1.5262253 1.5314231 1.5702574 1.5761044 1.5761044 :EIG00091: 1.6789710 1.6789710 1.6920000 1.7607108 1.8687175 :EIG00096: 1.9083587 1.9083587 1.9482898 1.9675436 1.9675436 :EIG00101: 1.9687763 1.9910274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369289 0.421969 2.00000000 :BAN00039: 39 0.378181 0.438854 2.00000000 :BAN00040: 40 0.401769 0.440587 2.00000000 :BAN00041: 41 0.414115 0.457424 2.00000000 :BAN00042: 42 0.439836 0.493573 2.00000000 :BAN00043: 43 0.450783 0.526816 2.00000000 :BAN00044: 44 0.460254 0.546293 1.98161750 :BAN00045: 45 0.493551 0.556702 1.93455501 :BAN00046: 46 0.495686 0.556702 1.90548255 :BAN00047: 47 0.514011 0.657330 0.09546980 :BAN00048: 48 0.517118 0.681747 0.08287515 :BAN00049: 49 0.592584 0.753904 0.00000000 :BAN00050: 50 0.593054 0.753904 0.00000000 :BAN00051: 51 0.743456 0.835927 0.00000000 :BAN00052: 52 0.783759 0.837298 0.00000000 :BAN00053: 53 0.822607 0.842651 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03982 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 45.054007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.158511.541032.0606 0.2533 3.1183 8.4227 0.0000 2.921510.5424 5.987112.6097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 1.0712 0.4054 5.4788 0.3704 31.9881 0.3933 0.2471 0.3823 :VZZ001: EFG INSIDE SPHERE 1 = 299.128813 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 18.209663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.6113 4.850811.6474 0.0878 1.0075 3.8433 0.0000 2.1472 2.1398 2.3576 5.0029 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.4987 0.4537 4.8379 0.3869 1.6866 0.3739 0.0874 0.3985 :VZZ002: EFG INSIDE SPHERE 2 = 124.217871 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 47.549487 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.134244.4845 0.6156 0.268715.781728.7028 0.0000 0.0612 0.0429 0.0939 0.4176 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2771 0.3879 44.3139 0.3576 0.5857 0.3987 0.2598 0.3682 :VZZ003: EFG INSIDE SPHERE 3 = -77.142312 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 66.018188 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.5806 7.025714.864341.4688 2.3882 4.6375 0.0000 0.4869 7.4962 0.7096 6.1714 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.7285 0.3748 2.2544 0.3646 14.8445 0.3779 41.4627 0.3786 :VZZ004: EFG INSIDE SPHERE 4 = -135.234963 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.055642 :SUM : SUM OF EIGENVALUES = -81.844644115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244659231 Ry :2S 001: 2S -59.168137861 Ry :2PP001: 2P* -50.870428050 Ry :2P 001: 2P -49.952998701 Ry :3S 001: 3S -5.837316945 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.416 0.000 0.000 -583.416 :1S 002: 1S -860.072524231 Ry :2S 002: 2S -108.204915575 Ry :2PP002: 2P* -96.561474963 Ry :2P 002: 2P -93.874190011 Ry :3S 002: 3S -12.961763011 Ry :3PP002: 3P* -9.050722008 Ry :3P 002: 3P -8.681671128 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544755178 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.894 0.000 0.000 -762.894 :1S 004: 1S -2844.674968946 Ry :2S 004: 2S -451.659120682 Ry :2PP004: 2P* -425.873432178 Ry :2P 004: 2P -395.508078136 Ry :3S 004: 3S -95.663898144 Ry :3PP004: 3P* -84.797942310 Ry :3P 004: 3P -78.879453163 Ry :3DD004: 3D* -59.857625429 Ry :3D 004: 3D -58.591465456 Ry :4S 004: 4S -18.369780358 Ry :4PP004: 4P* -14.372973444 Ry :4P 004: 4P -13.115213577 Ry :4DD004: 4D* -6.566802956 Ry :4D 004: 4D -6.348688905 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 19.289295 0.000000 14883.127272 14902.416567 :RTO002: 2 59.468128 0.000000 34991.570078 35051.038206 :RTO003: 3 18.826446 0.000000 304.050018 322.876464 :RTO004: 4 514.309603 0.000000 350518.813641 351033.123244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 91.7569050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 57.0531626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 36.2089024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 49.5494873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 112.0156766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 601.41136 0.41236 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268813 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214263 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 22.6386834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.1185805 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 31.2141422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 40.9233133 :DIS : CHARGE DISTANCE (40.9233133 for atom 4 spin 1) 24.9736799 :BIG check (qbig,qrms,qtot) 0.136D+02 0.200D+02 0.250D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10486 DISTAN 16.2547467 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 12.1010575 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction ******** Expected 0.3700 Next 0.0001 All ******** :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.717 RED ******** PRED 0.370 NEXT 0.000 :INFO : DMIXM and Projections 0.100D+00 0.925D-04 :DIRP : |BROYD|= 0.179D-02 |PRATT|= 0.234D+02 ANGLE= 68.7 DEGREES :DIRB : |BROYD|= 0.693D-02 |PRATT|= 0.559D+02 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4226588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214851 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.677 0.000 0.000 160.677 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.155 0.000 0.000 121.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.677 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.155 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.677000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.155000000 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 = 0.55051E+00 :EFG001: EFG = 0.88607 *10**21 V / m**2 V20 TOT/SRF= 0.76736 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44304 0.00000 0.00000 -0.44304 0.00000 0.00000 0.00000 -0.44304 0.00000 0.00000 -0.44304 0.00000 0.00000 0.00000 0.88607 0.00000 0.00000 0.88607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34419E+00 :EFG002: EFG = -1.84263 *10**21 V / m**2 V20 TOT/SRF= -1.59577 -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 0.92132 0.00000 0.00000 0.92132 0.00000 0.00000 0.00000 0.92132 0.00000 0.00000 0.92132 0.00000 0.00000 0.00000 -1.84263 0.00000 0.00000 -1.84263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.07777 *10**21 V / m**2 V20 TOT/SRF= 0.93337 -0.09354 V22 TOT/SRF= 0.00000 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 = 0.90407E-01 :EFG004: EFG = 3.50967 *10**21 V / m**2 V20 TOT/SRF= 3.03946 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75483 0.00000 0.00000 -1.75483 0.00000 0.00000 0.00000 -1.75483 0.00000 0.00000 -1.75483 0.00000 0.00000 0.00000 3.50967 0.00000 0.00000 3.50967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.694 0.000 0.000 741.694 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 880.284 0.000 0.000 880.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654420E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654420E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215837E-02 :DEN : DENSITY INTEGRALS = -19163.519877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19880 -0.29144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63546 0.19880 -0.83426 v5,v5c,v5x -1.05174 -0.29144 -0.76030 :VZERY:v0,v0c,v0x -0.75288 0.00000 -0.75288 v5,v5c,v5x -0.75288 0.00000 -0.75288 :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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3481290 -3.3481290 -3.3440249 -3.3440249 -3.3385333 :EIG00006: -3.3376619 -1.9686783 -1.9684359 -1.9678940 -1.9678940 :EIG00011: -1.9678366 -1.9678366 -1.9676839 -1.9676640 -1.9668670 :EIG00016: -1.9668213 -1.7305901 -1.7139155 -0.7936892 -0.6956101 :EIG00021: -0.5444572 -0.5444572 -0.5180887 -0.5093856 -0.5093856 :EIG00026: -0.4251074 -0.2546235 -0.1730796 0.2470512 0.2821413 :EIG00031: 0.2867046 0.3044900 0.3044900 0.3371550 0.3371550 :EIG00036: 0.3428311 0.3918229 0.4127433 0.4127433 0.4141712 :EIG00041: 0.4141712 0.4892885 0.5270543 0.5286285 0.5552150 :EIG00046: 0.5552150 0.5695209 0.6798908 0.7539230 0.7539230 :EIG00051: 0.7582418 0.7839206 0.8341675 0.8356005 0.8365597 :EIG00056: 0.8491119 0.8491119 0.8580512 0.8580512 0.8599070 :EIG00061: 0.8630040 0.8678436 0.8678436 0.8751638 0.8837831 :EIG00066: 0.8837831 0.9007672 0.9367837 0.9637120 0.9934865 :EIG00071: 1.0113132 1.0594227 1.0801711 1.0869952 1.0869952 :EIG00076: 1.1080147 1.1080147 1.1831193 1.2509250 1.2509250 :EIG00081: 1.2675440 1.3573606 1.4377016 1.4617559 1.4617559 :EIG00086: 1.5262400 1.5314173 1.5702000 1.5761193 1.5761193 :EIG00091: 1.6789777 1.6789777 1.6920096 1.7607208 1.8687045 :EIG00096: 1.9083597 1.9083597 1.9483050 1.9675178 1.9675178 :EIG00101: 1.9687999 1.9911302 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369328 0.421997 2.00000000 :BAN00039: 39 0.378243 0.438954 2.00000000 :BAN00040: 40 0.401822 0.440683 2.00000000 :BAN00041: 41 0.414171 0.457594 2.00000000 :BAN00042: 42 0.439946 0.493669 2.00000000 :BAN00043: 43 0.450842 0.527057 2.00000000 :BAN00044: 44 0.460239 0.546325 1.98165846 :BAN00045: 45 0.493748 0.556787 1.93442270 :BAN00046: 46 0.495823 0.556787 1.90564475 :BAN00047: 47 0.514140 0.657375 0.09540930 :BAN00048: 48 0.517252 0.681747 0.08286480 :BAN00049: 49 0.592764 0.753923 0.00000000 :BAN00050: 50 0.593233 0.753923 0.00000000 :BAN00051: 51 0.743490 0.836240 0.00000000 :BAN00052: 52 0.783921 0.837647 0.00000000 :BAN00053: 53 0.822864 0.842993 0.00000000 Energy to separate low and high energystates: 0.16752 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03991 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4242 6.1894 0.0261 2.1187 4.3055 0.0000 1.2946 1.2698 1.1705 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3051 0.0724 -0.2229 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: 0.3078 0.3808 0.3619 0.3957 6.1169 0.4809 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.892818 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604410.0175 0.0102 0.5404 1.0641 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3713 9.9608 -1.9677 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5916 0.3954 0.0566 0.4678 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.822037 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 1.4813 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 -0.6975 0.1707 -0.5858 0.0298 -0.6589 0.0089 -0.6933 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.214204 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498577 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3840 0.1627 1.6795 3.3656 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7062 4.7711 -0.5222 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2740 0.3280 0.3642 0.3259 0.1566 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.501900 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838500521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244112441 Ry :2S 001: 2S -59.167695295 Ry :2PP001: 2P* -50.869969973 Ry :2P 001: 2P -49.952542042 Ry :3S 001: 3S -5.837079495 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.144 0.000 0.000 -582.144 :1S 002: 1S -860.072601635 Ry :2S 002: 2S -108.204998699 Ry :2PP002: 2P* -96.561557288 Ry :2P 002: 2P -93.874272439 Ry :3S 002: 3S -12.961849428 Ry :3PP002: 3P* -9.050808481 Ry :3P 002: 3P -8.681757656 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544696252 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.668 0.000 0.000 -759.668 :1S 004: 1S -2844.674209984 Ry :2S 004: 2S -451.658377081 Ry :2PP004: 2P* -425.872684876 Ry :2P 004: 2P -395.507332132 Ry :3S 004: 3S -95.663202097 Ry :3PP004: 3P* -84.797243548 Ry :3P 004: 3P -78.878758041 Ry :3DD004: 3D* -59.856921885 Ry :3D 004: 3D -58.590763023 Ry :4S 004: 4S -18.369224417 Ry :4PP004: 4P* -14.372426121 Ry :4P 004: 4P -13.114677372 Ry :4DD004: 4D* -6.566291207 Ry :4D 004: 4D -6.348181037 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870350 0.000000 14883.122205 14888.992556 :RTO002: 2 39.246411 0.000000 34991.570053 35030.816464 :RTO003: 3 15.200759 0.000000 304.049989 319.250748 :RTO004: 4 321.174247 0.000000 350518.795314 350839.969561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4206230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0406427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214596 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4226588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214851 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010558 :DIS : CHARGE DISTANCE ( 0.0017971 for atom 1 spin 1) 0.0008113 :BIG check (qbig,qrms,qtot) 0.599D-03 0.747D-03 0.811D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10446 DISTAN 0.0002602 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0005607 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.0737 All 0.0000 :INFO : Bounds 0.200D+00 0.200D+00 0.136D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 0.000 PRED 0.000 NEXT 0.074 :INFO : DMIXM and Projections 0.200D+00 0.737D-01 :DIRP : |BROYD|= 0.214D-02 |PRATT|= 0.790D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.846D-02 |PRATT|= 0.477D-02 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268578 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.550 0.000 0.000 159.550 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.616 0.000 0.000 120.616 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.550 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.616 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.616000000 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 = 0.55055E+00 :EFG001: EFG = 0.85736 *10**21 V / m**2 V20 TOT/SRF= 0.74250 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42868 0.00000 0.00000 -0.42868 0.00000 0.00000 0.00000 -0.42868 0.00000 0.00000 -0.42868 0.00000 0.00000 0.00000 0.85736 0.00000 0.00000 0.85736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84714 *10**21 V / m**2 V20 TOT/SRF= -1.59967 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92357 0.00000 0.00000 0.92357 0.00000 0.00000 0.00000 0.92357 0.00000 0.00000 0.92357 0.00000 0.00000 0.00000 -1.84714 0.00000 0.00000 -1.84714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.08056 *10**21 V / m**2 V20 TOT/SRF= 0.93579 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 1.08056 0.00000 0.00000 1.08056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90371E-01 :EFG004: EFG = 3.51746 *10**21 V / m**2 V20 TOT/SRF= 3.04621 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75873 0.00000 0.00000 -1.75873 0.00000 0.00000 0.00000 -1.75873 0.00000 0.00000 -1.75873 0.00000 0.00000 0.00000 3.51746 0.00000 0.00000 3.51746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.254 0.000 0.000 743.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.046 0.000 0.000 884.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555599E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555599E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654664E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654664E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215375E-02 :DEN : DENSITY INTEGRALS = -19163.445695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19870 -0.83428 v5,v5c,v5x -1.05195 -0.29166 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483749 -3.3483749 -3.3442718 -3.3442718 -3.3386636 :EIG00006: -3.3377924 -1.9685879 -1.9683455 -1.9678035 -1.9678035 :EIG00011: -1.9677461 -1.9677461 -1.9675938 -1.9675739 -1.9667758 :EIG00016: -1.9667300 -1.7308358 -1.7141663 -0.7937712 -0.6956591 :EIG00021: -0.5446396 -0.5446396 -0.5182747 -0.5095765 -0.5095765 :EIG00026: -0.4252482 -0.2545753 -0.1729927 0.2470249 0.2821811 :EIG00031: 0.2866655 0.3044315 0.3044315 0.3371349 0.3371349 :EIG00036: 0.3427664 0.3916540 0.4127496 0.4127496 0.4141053 :EIG00041: 0.4141053 0.4892157 0.5268319 0.5285924 0.5551472 :EIG00046: 0.5551472 0.5692957 0.6799126 0.7539161 0.7539161 :EIG00051: 0.7581453 0.7837498 0.8340806 0.8352251 0.8365493 :EIG00056: 0.8487250 0.8487250 0.8576837 0.8576837 0.8595352 :EIG00061: 0.8626946 0.8674379 0.8674379 0.8747935 0.8833697 :EIG00066: 0.8833697 0.9006751 0.9364631 0.9635923 0.9933068 :EIG00071: 1.0111895 1.0593801 1.0801668 1.0869637 1.0869637 :EIG00076: 1.1079298 1.1079298 1.1831215 1.2509008 1.2509008 :EIG00081: 1.2675089 1.3573426 1.4377621 1.4617417 1.4617417 :EIG00086: 1.5262428 1.5314231 1.5702741 1.5761157 1.5761157 :EIG00091: 1.6789697 1.6789697 1.6920181 1.7607153 1.8687259 :EIG00096: 1.9083683 1.9083683 1.9482891 1.9675485 1.9675485 :EIG00101: 1.9687783 1.9910260 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369300 0.421958 2.00000000 :BAN00039: 39 0.378183 0.438872 2.00000000 :BAN00040: 40 0.401758 0.440608 2.00000000 :BAN00041: 41 0.414105 0.457446 2.00000000 :BAN00042: 42 0.439857 0.493590 2.00000000 :BAN00043: 43 0.450797 0.526835 2.00000000 :BAN00044: 44 0.460262 0.546304 1.98162112 :BAN00045: 45 0.493571 0.556722 1.93453946 :BAN00046: 46 0.495706 0.556722 1.90548984 :BAN00047: 47 0.514028 0.657341 0.09546908 :BAN00048: 48 0.517137 0.681753 0.08288050 :BAN00049: 49 0.592602 0.753916 0.00000000 :BAN00050: 50 0.593072 0.753916 0.00000000 :BAN00051: 51 0.743467 0.835909 0.00000000 :BAN00052: 52 0.783750 0.837277 0.00000000 :BAN00053: 53 0.822593 0.842630 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03984 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63279 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4241 6.1910 0.0261 2.1186 4.3055 0.0000 1.2946 1.2706 1.1710 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3078 0.3808 0.3619 0.3956 6.1186 0.4808 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.927453 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603910.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5910 0.3953 0.0566 0.4677 0.0099 0.4766 :VZZ002: EFG INSIDE SPHERE 2 = -1.811962 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212811 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498970 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.506981 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844279953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2249948617 = 26.1839697775 sum_i Sigma_oo(i)*n(i)/2= 81.982675417 *n/2= 81.9974615432 :EORB -0.701539724126 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244648498 Ry :2S 001: 2S -59.168127939 Ry :2PP001: 2P* -50.870418202 Ry :2P 001: 2P -49.952988844 Ry :3S 001: 3S -5.837298922 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.884 0.000 0.000 -582.884 :1S 002: 1S -860.072533591 Ry :2S 002: 2S -108.204921818 Ry :2PP002: 2P* -96.561481792 Ry :2P 002: 2P -93.874196762 Ry :3S 002: 3S -12.961760715 Ry :3PP002: 3P* -9.050719595 Ry :3P 002: 3P -8.681668539 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544764635 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.872 0.000 0.000 -762.872 :1S 004: 1S -2844.674984900 Ry :2S 004: 2S -451.659140925 Ry :2PP004: 2P* -425.873451557 Ry :2P 004: 2P -395.508097824 Ry :3S 004: 3S -95.663924823 Ry :3PP004: 3P* -84.797968684 Ry :3P 004: 3P -78.879479803 Ry :3DD004: 3D* -59.857651307 Ry :3D 004: 3D -58.591491437 Ry :4S 004: 4S -18.369808575 Ry :4PP004: 4P* -14.373001403 Ry :4P 004: 4P -13.115241295 Ry :4DD004: 4D* -6.566829920 Ry :4D 004: 4D -6.348715783 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870586 0.000000 14883.127368 14888.997954 :RTO002: 2 39.245579 0.000000 34991.570351 35030.815930 :RTO003: 3 15.200759 0.000000 304.050004 319.250764 :RTO004: 4 321.192329 0.000000 350518.812940 350840.005269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4181675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213103 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268578 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000700 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002978 :DIS : CHARGE DISTANCE ( 0.0002978 for atom 4 spin 1) 0.0001555 :BIG check (qbig,qrms,qtot) 0.993D-04 0.126D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10519 DISTAN 0.0000666 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0000740 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.2036 Expected 0.0737 Next 0.1659 All 0.1366 :INFO : Bounds 0.400D+00 0.200D+00 0.603D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.204 PRED 0.074 NEXT 0.166 :INFO : DMIXM and Projections 0.200D+00 0.166D+00 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.195D-03 ANGLE= 90.8 DEGREES :DIRB : |BROYD|= 0.846D-03 |PRATT|= 0.651D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214057 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.370 0.000 0.000 160.370 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.174 0.000 0.000 121.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.370 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.174 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.370000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.174000000 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 = 0.55055E+00 :EFG001: EFG = 0.85895 *10**21 V / m**2 V20 TOT/SRF= 0.74387 -0.03489 V22 TOT/SRF= 0.00000 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 0.85895 0.00000 0.00000 0.85895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84918 *10**21 V / m**2 V20 TOT/SRF= -1.60144 -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 0.92459 0.00000 0.00000 0.92459 0.00000 0.00000 0.00000 0.92459 0.00000 0.00000 0.92459 0.00000 0.00000 0.00000 -1.84918 0.00000 0.00000 -1.84918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.08169 *10**21 V / m**2 V20 TOT/SRF= 0.93677 -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 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 1.08169 0.00000 0.00000 1.08169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90369E-01 :EFG004: EFG = 3.51862 *10**21 V / m**2 V20 TOT/SRF= 3.04722 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75931 0.00000 0.00000 -1.75931 0.00000 0.00000 0.00000 -1.75931 0.00000 0.00000 -1.75931 0.00000 0.00000 0.00000 3.51862 0.00000 0.00000 3.51862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.684 0.000 0.000 743.684 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 884.541 0.000 0.000 884.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555392E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215585E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215585E-02 :DEN : DENSITY INTEGRALS = -19163.446269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63557 0.19870 -0.83428 v5,v5c,v5x -1.05194 -0.29165 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96930 -0.63481 v5,v5c,v5x 0.33450 0.96930 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483559 -3.3483559 -3.3442527 -3.3442527 -3.3386534 :EIG00006: -3.3377822 -1.9685811 -1.9683387 -1.9677943 -1.9677943 :EIG00011: -1.9677369 -1.9677369 -1.9675871 -1.9675672 -1.9667658 :EIG00016: -1.9667201 -1.7308357 -1.7141661 -0.7937739 -0.6956633 :EIG00021: -0.5446403 -0.5446403 -0.5182748 -0.5095772 -0.5095772 :EIG00026: -0.4252496 -0.2545789 -0.1729955 0.2470239 0.2821831 :EIG00031: 0.2866609 0.3044291 0.3044291 0.3371379 0.3371379 :EIG00036: 0.3427700 0.3916674 0.4127504 0.4127504 0.4141035 :EIG00041: 0.4141035 0.4892239 0.5268492 0.5286000 0.5551532 :EIG00046: 0.5551532 0.5693142 0.6799127 0.7539191 0.7539191 :EIG00051: 0.7581457 0.7837488 0.8340854 0.8352265 0.8365469 :EIG00056: 0.8487256 0.8487256 0.8576847 0.8576847 0.8595365 :EIG00061: 0.8626952 0.8674392 0.8674392 0.8747953 0.8833703 :EIG00066: 0.8833703 0.9006747 0.9364643 0.9635928 0.9933055 :EIG00071: 1.0111890 1.0593799 1.0801653 1.0869626 1.0869626 :EIG00076: 1.1079278 1.1079278 1.1831204 1.2508997 1.2508997 :EIG00081: 1.2675064 1.3573406 1.4377617 1.4617419 1.4617419 :EIG00086: 1.5262416 1.5314228 1.5702683 1.5761146 1.5761146 :EIG00091: 1.6789690 1.6789690 1.6920158 1.7607143 1.8687228 :EIG00096: 1.9083657 1.9083657 1.9482879 1.9675476 1.9675476 :EIG00101: 1.9687768 1.9910268 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369304 0.421955 2.00000000 :BAN00039: 39 0.378184 0.438881 2.00000000 :BAN00040: 40 0.401755 0.440615 2.00000000 :BAN00041: 41 0.414104 0.457458 2.00000000 :BAN00042: 42 0.439864 0.493598 2.00000000 :BAN00043: 43 0.450804 0.526852 2.00000000 :BAN00044: 44 0.460263 0.546310 1.98162114 :BAN00045: 45 0.493585 0.556728 1.93453418 :BAN00046: 46 0.495717 0.556728 1.90549427 :BAN00047: 47 0.514037 0.657346 0.09546821 :BAN00048: 48 0.517147 0.681754 0.08288220 :BAN00049: 49 0.592616 0.753919 0.00000000 :BAN00050: 50 0.593086 0.753919 0.00000000 :BAN00051: 51 0.743470 0.835910 0.00000000 :BAN00052: 52 0.783749 0.837278 0.00000000 :BAN00053: 53 0.822593 0.842631 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03984 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1938 0.0261 2.1185 4.3054 0.0000 1.2964 1.2679 1.1718 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1213 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.791996 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5902 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.827766 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421218 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211274 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.495751 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846039949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244686083 Ry :2S 001: 2S -59.168131396 Ry :2PP001: 2P* -50.870425928 Ry :2P 001: 2P -49.952996192 Ry :3S 001: 3S -5.837282088 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.177 0.000 0.000 -583.177 :1S 002: 1S -860.072500366 Ry :2S 002: 2S -108.204894010 Ry :2PP002: 2P* -96.561452824 Ry :2P 002: 2P -93.874167948 Ry :3S 002: 3S -12.961751418 Ry :3PP002: 3P* -9.050710434 Ry :3P 002: 3P -8.681659720 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544777122 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.353 0.000 0.000 -763.353 :1S 004: 1S -2844.675001314 Ry :2S 004: 2S -451.659152314 Ry :2PP004: 2P* -425.873463974 Ry :2P 004: 2P -395.508109874 Ry :3S 004: 3S -95.663928067 Ry :3PP004: 3P* -84.797972325 Ry :3P 004: 3P -78.879483067 Ry :3DD004: 3D* -59.857655603 Ry :3D 004: 3D -58.591495595 Ry :4S 004: 4S -18.369806683 Ry :4PP004: 4P* -14.372999559 Ry :4P 004: 4P -13.115239420 Ry :4DD004: 4D* -6.566828144 Ry :4D 004: 4D -6.348714004 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869315 0.000000 14883.127999 14888.997314 :RTO002: 2 39.246353 0.000000 34991.569768 35030.816121 :RTO003: 3 15.200735 0.000000 304.050018 319.250753 :RTO004: 4 321.190528 0.000000 350518.814129 350840.004657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212182 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214057 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005167 :DIS : CHARGE DISTANCE ( 0.0017345 for atom 1 spin 1) 0.0008170 :BIG check (qbig,qrms,qtot) 0.578D-03 0.713D-03 0.817D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10507 DISTAN 0.0002078 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0004872 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 5.1504 Expected 0.1659 Next 0.0521 All 6.3490 :INFO : Bounds 0.100D+00 0.200D+00 0.192D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 5.150 PRED 0.166 NEXT 0.052 :INFO : DMIXM and Projections 0.100D+00 0.521D-01 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.304D-03 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.549D-03 |PRATT|= 0.206D-02 ANGLE= 102.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.507 0.000 0.000 160.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.188 0.000 0.000 121.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.188 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.188000000 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 = 0.55054E+00 :EFG001: EFG = 0.85823 *10**21 V / m**2 V20 TOT/SRF= 0.74325 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42912 0.00000 0.00000 -0.42912 0.00000 0.00000 0.00000 -0.42912 0.00000 0.00000 -0.42912 0.00000 0.00000 0.00000 0.85823 0.00000 0.00000 0.85823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84784 *10**21 V / m**2 V20 TOT/SRF= -1.60028 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92392 0.00000 0.00000 0.92392 0.00000 0.00000 0.00000 0.92392 0.00000 0.00000 0.92392 0.00000 0.00000 0.00000 -1.84784 0.00000 0.00000 -1.84784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63968E+00 :EFG003: EFG = 1.08091 *10**21 V / m**2 V20 TOT/SRF= 0.93609 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08091 0.00000 0.00000 1.08091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90374E-01 :EFG004: EFG = 3.51760 *10**21 V / m**2 V20 TOT/SRF= 3.04633 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75880 0.00000 0.00000 -1.75880 0.00000 0.00000 0.00000 -1.75880 0.00000 0.00000 -1.75880 0.00000 0.00000 0.00000 3.51760 0.00000 0.00000 3.51760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.488 0.000 0.000 743.488 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 884.043 0.000 0.000 884.043 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555548E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215445E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215445E-02 :DEN : DENSITY INTEGRALS = -19163.446885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19871 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63557 0.19871 -0.83428 v5,v5c,v5x -1.05195 -0.29166 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483697 -3.3483697 -3.3442665 -3.3442665 -3.3386613 :EIG00006: -3.3377901 -1.9685858 -1.9683434 -1.9678005 -1.9678005 :EIG00011: -1.9677431 -1.9677431 -1.9675917 -1.9675718 -1.9667725 :EIG00016: -1.9667268 -1.7308307 -1.7141612 -0.7937672 -0.6956551 :EIG00021: -0.5446351 -0.5446351 -0.5182706 -0.5095721 -0.5095721 :EIG00026: -0.4252447 -0.2545796 -0.1729966 0.2470269 0.2821796 :EIG00031: 0.2866687 0.3044353 0.3044353 0.3371338 0.3371338 :EIG00036: 0.3427669 0.3916558 0.4127469 0.4127469 0.4141092 :EIG00041: 0.4141092 0.4892164 0.5268358 0.5285935 0.5551469 :EIG00046: 0.5551469 0.5693001 0.6799127 0.7539158 0.7539158 :EIG00051: 0.7581470 0.7837524 0.8340805 0.8352322 0.8365481 :EIG00056: 0.8487314 0.8487314 0.8576896 0.8576896 0.8595413 :EIG00061: 0.8626991 0.8674443 0.8674443 0.8748000 0.8833764 :EIG00066: 0.8833764 0.9006785 0.9364680 0.9635960 0.9933091 :EIG00071: 1.0111936 1.0593798 1.0801680 1.0869636 1.0869636 :EIG00076: 1.1079310 1.1079310 1.1831228 1.2509012 1.2509012 :EIG00081: 1.2675094 1.3573416 1.4377609 1.4617420 1.4617420 :EIG00086: 1.5262399 1.5314245 1.5702693 1.5761141 1.5761141 :EIG00091: 1.6789713 1.6789713 1.6920142 1.7607148 1.8687243 :EIG00096: 1.9083664 1.9083664 1.9482899 1.9675485 1.9675485 :EIG00101: 1.9687786 1.9910285 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369300 0.421962 2.00000000 :BAN00039: 39 0.378185 0.438873 2.00000000 :BAN00040: 40 0.401762 0.440608 2.00000000 :BAN00041: 41 0.414109 0.457448 2.00000000 :BAN00042: 42 0.439857 0.493591 2.00000000 :BAN00043: 43 0.450798 0.526839 2.00000000 :BAN00044: 44 0.460262 0.546305 1.98162070 :BAN00045: 45 0.493573 0.556722 1.93453933 :BAN00046: 46 0.495707 0.556722 1.90549051 :BAN00047: 47 0.514029 0.657341 0.09546868 :BAN00048: 48 0.517139 0.681753 0.08288078 :BAN00049: 49 0.592605 0.753916 0.00000000 :BAN00050: 50 0.593075 0.753916 0.00000000 :BAN00051: 51 0.743467 0.835915 0.00000000 :BAN00052: 52 0.783752 0.837284 0.00000000 :BAN00053: 53 0.822597 0.842637 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03984 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1939 0.0261 2.1185 4.3054 0.0000 1.2964 1.2679 1.1718 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1214 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.793625 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5902 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.827790 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421202 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211429 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.495230 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846264476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244659412 Ry :2S 001: 2S -59.168127296 Ry :2PP001: 2P* -50.870418954 Ry :2P 001: 2P -49.952989473 Ry :3S 001: 3S -5.837294138 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.028 0.000 0.000 -583.028 :1S 002: 1S -860.072517032 Ry :2S 002: 2S -108.204908519 Ry :2PP002: 2P* -96.561467823 Ry :2P 002: 2P -93.874182882 Ry :3S 002: 3S -12.961757473 Ry :3PP002: 3P* -9.050716427 Ry :3P 002: 3P -8.681665556 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544762926 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.889 0.000 0.000 -762.889 :1S 004: 1S -2844.674980697 Ry :2S 004: 2S -451.659135214 Ry :2PP004: 2P* -425.873446148 Ry :2P 004: 2P -395.508092307 Ry :3S 004: 3S -95.663916905 Ry :3PP004: 3P* -84.797960870 Ry :3P 004: 3P -78.879471900 Ry :3DD004: 3D* -59.857643660 Ry :3D 004: 3D -58.591483756 Ry :4S 004: 4S -18.369800240 Ry :4PP004: 4P* -14.372993156 Ry :4P 004: 4P -13.115233133 Ry :4DD004: 4D* -6.566821994 Ry :4D 004: 4D -6.348707889 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869353 0.000000 14883.127513 14888.996865 :RTO002: 2 39.246367 0.000000 34991.570041 35030.816408 :RTO003: 3 15.200715 0.000000 304.050008 319.250724 :RTO004: 4 321.190485 0.000000 350518.813149 350840.003634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212020 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005183 :DIS : CHARGE DISTANCE ( 0.0018246 for atom 1 spin 1) 0.0008480 :BIG check (qbig,qrms,qtot) 0.608D-03 0.744D-03 0.848D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10515 DISTAN 0.0002109 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005046 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0254 Expected 0.0521 Next 0.0182 All 1.0353 :INFO : Bounds 0.966D-01 0.200D+00 0.551D+01 0.966D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 1.025 PRED 0.052 NEXT 0.018 :INFO : DMIXM and Projections 0.966D-01 0.182D-01 :DIRP : |BROYD|= 0.389D-03 |PRATT|= 0.299D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.207D-02 ANGLE= 78.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268543 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214035 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.460 0.000 0.000 160.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.154 0.000 0.000 121.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.154000000 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 = 0.55055E+00 :EFG001: EFG = 0.85725 *10**21 V / m**2 V20 TOT/SRF= 0.74240 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42863 0.00000 0.00000 -0.42863 0.00000 0.00000 0.00000 -0.42863 0.00000 0.00000 -0.42863 0.00000 0.00000 0.00000 0.85725 0.00000 0.00000 0.85725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84966 *10**21 V / m**2 V20 TOT/SRF= -1.60185 -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 0.92483 0.00000 0.00000 0.92483 0.00000 0.00000 0.00000 0.92483 0.00000 0.00000 0.92483 0.00000 0.00000 0.00000 -1.84966 0.00000 0.00000 -1.84966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63966E+00 :EFG003: EFG = 1.08205 *10**21 V / m**2 V20 TOT/SRF= 0.93708 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54102 0.00000 0.00000 -0.54102 0.00000 0.00000 0.00000 -0.54102 0.00000 0.00000 -0.54102 0.00000 0.00000 0.00000 1.08205 0.00000 0.00000 1.08205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90363E-01 :EFG004: EFG = 3.51936 *10**21 V / m**2 V20 TOT/SRF= 3.04786 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75968 0.00000 0.00000 -1.75968 0.00000 0.00000 0.00000 -1.75968 0.00000 0.00000 -1.75968 0.00000 0.00000 0.00000 3.51936 0.00000 0.00000 3.51936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.688 0.000 0.000 743.688 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 884.971 0.000 0.000 884.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654891E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654891E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215630E-02 :DEN : DENSITY INTEGRALS = -19163.443187 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19870 -0.83428 v5,v5c,v5x -1.05194 -0.29164 -0.76030 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96930 -0.63481 v5,v5c,v5x 0.33450 0.96930 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483592 -3.3483592 -3.3442560 -3.3442560 -3.3386523 :EIG00006: -3.3377811 -1.9685795 -1.9683371 -1.9677923 -1.9677923 :EIG00011: -1.9677349 -1.9677349 -1.9675856 -1.9675657 -1.9667637 :EIG00016: -1.9667180 -1.7308478 -1.7141783 -0.7937825 -0.6956720 :EIG00021: -0.5446508 -0.5446508 -0.5182844 -0.5095877 -0.5095877 :EIG00026: -0.4252583 -0.2545749 -0.1729907 0.2470198 0.2821871 :EIG00031: 0.2866531 0.3044215 0.3044215 0.3371403 0.3371403 :EIG00036: 0.3427690 0.3916670 0.4127540 0.4127540 0.4140960 :EIG00041: 0.4140960 0.4892269 0.5268472 0.5286028 0.5551552 :EIG00046: 0.5551552 0.5693120 0.6799130 0.7539207 0.7539207 :EIG00051: 0.7581419 0.7837412 0.8340854 0.8352097 0.8365467 :EIG00056: 0.8487089 0.8487089 0.8576694 0.8576694 0.8595209 :EIG00061: 0.8626827 0.8674225 0.8674225 0.8747796 0.8833526 :EIG00066: 0.8833526 0.9006680 0.9364516 0.9635856 0.9932979 :EIG00071: 1.0111807 1.0593792 1.0801626 1.0869609 1.0869609 :EIG00076: 1.1079230 1.1079230 1.1831180 1.2508978 1.2508978 :EIG00081: 1.2675035 1.3573400 1.4377643 1.4617410 1.4617410 :EIG00086: 1.5262437 1.5314209 1.5702723 1.5761155 1.5761155 :EIG00091: 1.6789661 1.6789661 1.6920193 1.7607144 1.8687234 :EIG00096: 1.9083668 1.9083668 1.9482861 1.9675476 1.9675476 :EIG00101: 1.9687750 1.9910212 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369305 0.421947 2.00000000 :BAN00039: 39 0.378181 0.438883 2.00000000 :BAN00040: 40 0.401748 0.440617 2.00000000 :BAN00041: 41 0.414096 0.457458 2.00000000 :BAN00042: 42 0.439866 0.493601 2.00000000 :BAN00043: 43 0.450806 0.526850 2.00000000 :BAN00044: 44 0.460264 0.546313 1.98161950 :BAN00045: 45 0.493584 0.556730 1.93453456 :BAN00046: 46 0.495717 0.556730 1.90548916 :BAN00047: 47 0.514037 0.657347 0.09547138 :BAN00048: 48 0.517148 0.681754 0.08288540 :BAN00049: 49 0.592615 0.753921 0.00000000 :BAN00050: 50 0.593086 0.753921 0.00000000 :BAN00051: 51 0.743471 0.835895 0.00000000 :BAN00052: 52 0.783741 0.837261 0.00000000 :BAN00053: 53 0.822582 0.842615 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03985 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1938 0.0261 2.1185 4.3054 0.0000 1.2964 1.2679 1.1718 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1213 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.793390 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5902 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.827500 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421224 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211154 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496074 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846252348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244710728 Ry :2S 001: 2S -59.168147102 Ry :2PP001: 2P* -50.870442892 Ry :2P 001: 2P -49.953013042 Ry :3S 001: 3S -5.837284429 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.194 0.000 0.000 -583.194 :1S 002: 1S -860.072504349 Ry :2S 002: 2S -108.204896220 Ry :2PP002: 2P* -96.561455354 Ry :2P 002: 2P -93.874170436 Ry :3S 002: 3S -12.961749890 Ry :3PP002: 3P* -9.050708871 Ry :3P 002: 3P -8.681658087 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544787809 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.730 0.000 0.000 -763.730 :1S 004: 1S -2844.675033666 Ry :2S 004: 2S -451.659183345 Ry :2PP004: 2P* -425.873495289 Ry :2P 004: 2P -395.508141088 Ry :3S 004: 3S -95.663956216 Ry :3PP004: 3P* -84.798000630 Ry :3P 004: 3P -78.879511188 Ry :3DD004: 3D* -59.857684172 Ry :3D 004: 3D -58.591524104 Ry :4S 004: 4S -18.369829333 Ry :4PP004: 4P* -14.373021937 Ry :4P 004: 4P -13.115261431 Ry :4DD004: 4D* -6.566849372 Ry :4D 004: 4D -6.348735104 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869286 0.000000 14883.128349 14888.997635 :RTO002: 2 39.246322 0.000000 34991.569873 35030.816195 :RTO003: 3 15.200742 0.000000 304.050020 319.250762 :RTO004: 4 321.191095 0.000000 350518.814957 350840.006052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212236 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268543 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214035 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004932 :DIS : CHARGE DISTANCE ( 0.0017567 for atom 1 spin 1) 0.0008174 :BIG check (qbig,qrms,qtot) 0.586D-03 0.719D-03 0.817D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10506 DISTAN 0.0002064 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0004917 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9766 Expected 0.0182 Next 0.0179 All 0.9745 :INFO : Bounds 0.991D-01 0.200D+00 0.558D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.977 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.991D-01 0.179D-01 :DIRP : |BROYD|= 0.415D-04 |PRATT|= 0.313D-03 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.207D-02 ANGLE= 111.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214048 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.494 0.000 0.000 160.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.241 0.000 0.000 121.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.241000000 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 = 0.55055E+00 :EFG001: EFG = 0.85886 *10**21 V / m**2 V20 TOT/SRF= 0.74379 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42943 0.00000 0.00000 -0.42943 0.00000 0.00000 0.00000 -0.42943 0.00000 0.00000 -0.42943 0.00000 0.00000 0.00000 0.85886 0.00000 0.00000 0.85886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84937 *10**21 V / m**2 V20 TOT/SRF= -1.60160 -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 0.92468 0.00000 0.00000 0.92468 0.00000 0.00000 0.00000 0.92468 0.00000 0.00000 0.92468 0.00000 0.00000 0.00000 -1.84937 0.00000 0.00000 -1.84937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.08200 *10**21 V / m**2 V20 TOT/SRF= 0.93704 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54100 0.00000 0.00000 -0.54100 0.00000 0.00000 0.00000 -0.54100 0.00000 0.00000 -0.54100 0.00000 0.00000 0.00000 1.08200 0.00000 0.00000 1.08200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90365E-01 :EFG004: EFG = 3.51939 *10**21 V / m**2 V20 TOT/SRF= 3.04788 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75969 0.00000 0.00000 -1.75969 0.00000 0.00000 0.00000 -1.75969 0.00000 0.00000 -1.75969 0.00000 0.00000 0.00000 3.51939 0.00000 0.00000 3.51939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.675 0.000 0.000 743.675 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 884.864 0.000 0.000 884.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654883E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654883E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215604E-02 :DEN : DENSITY INTEGRALS = -19163.443243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19870 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63558 0.19870 -0.83428 v5,v5c,v5x -1.05194 -0.29164 -0.76030 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483616 -3.3483616 -3.3442585 -3.3442585 -3.3386611 :EIG00006: -3.3377899 -1.9685820 -1.9683396 -1.9677948 -1.9677948 :EIG00011: -1.9677374 -1.9677374 -1.9675880 -1.9675681 -1.9667662 :EIG00016: -1.9667205 -1.7308457 -1.7141762 -0.7937794 -0.6956683 :EIG00021: -0.5446486 -0.5446486 -0.5182825 -0.5095856 -0.5095856 :EIG00026: -0.4252562 -0.2545764 -0.1729925 0.2470215 0.2821849 :EIG00031: 0.2866563 0.3044245 0.3044245 0.3371371 0.3371371 :EIG00036: 0.3427690 0.3916655 0.4127511 0.4127511 0.4140986 :EIG00041: 0.4140986 0.4892207 0.5268457 0.5285978 0.5551512 :EIG00046: 0.5551512 0.5693104 0.6799129 0.7539179 0.7539179 :EIG00051: 0.7581415 0.7837420 0.8340844 0.8352123 0.8365465 :EIG00056: 0.8487112 0.8487112 0.8576715 0.8576715 0.8595230 :EIG00061: 0.8626842 0.8674247 0.8674247 0.8747817 0.8833550 :EIG00066: 0.8833550 0.9006697 0.9364527 0.9635871 0.9932983 :EIG00071: 1.0111826 1.0593784 1.0801633 1.0869614 1.0869614 :EIG00076: 1.1079240 1.1079240 1.1831187 1.2508981 1.2508981 :EIG00081: 1.2675036 1.3573402 1.4377634 1.4617413 1.4617413 :EIG00086: 1.5262424 1.5314217 1.5702710 1.5761148 1.5761148 :EIG00091: 1.6789670 1.6789670 1.6920180 1.7607138 1.8687231 :EIG00096: 1.9083663 1.9083663 1.9482861 1.9675477 1.9675477 :EIG00101: 1.9687755 1.9910224 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369304 0.421950 2.00000000 :BAN00039: 39 0.378182 0.438879 2.00000000 :BAN00040: 40 0.401751 0.440613 2.00000000 :BAN00041: 41 0.414099 0.457455 2.00000000 :BAN00042: 42 0.439862 0.493595 2.00000000 :BAN00043: 43 0.450803 0.526848 2.00000000 :BAN00044: 44 0.460264 0.546308 1.98162192 :BAN00045: 45 0.493581 0.556726 1.93453740 :BAN00046: 46 0.495713 0.556726 1.90549508 :BAN00047: 47 0.514036 0.657345 0.09546749 :BAN00048: 48 0.517144 0.681754 0.08287811 :BAN00049: 49 0.592612 0.753918 0.00000000 :BAN00050: 50 0.593082 0.753918 0.00000000 :BAN00051: 51 0.743468 0.835897 0.00000000 :BAN00052: 52 0.783742 0.837264 0.00000000 :BAN00053: 53 0.822583 0.842618 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03984 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1938 0.0261 2.1185 4.3054 0.0000 1.2964 1.2679 1.1718 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1214 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.791323 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5902 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.827434 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421217 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211184 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498690 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496051 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846351858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244711832 Ry :2S 001: 2S -59.168150282 Ry :2PP001: 2P* -50.870445805 Ry :2P 001: 2P -49.953015979 Ry :3S 001: 3S -5.837289054 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.182 0.000 0.000 -583.182 :1S 002: 1S -860.072506540 Ry :2S 002: 2S -108.204898456 Ry :2PP002: 2P* -96.561457573 Ry :2P 002: 2P -93.874172657 Ry :3S 002: 3S -12.961752372 Ry :3PP002: 3P* -9.050711349 Ry :3P 002: 3P -8.681660567 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544783354 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.637 0.000 0.000 -763.637 :1S 004: 1S -2844.675029277 Ry :2S 004: 2S -451.659179414 Ry :2PP004: 2P* -425.873491265 Ry :2P 004: 2P -395.508137097 Ry :3S 004: 3S -95.663953055 Ry :3PP004: 3P* -84.797997430 Ry :3P 004: 3P -78.879508026 Ry :3DD004: 3D* -59.857680910 Ry :3D 004: 3D -58.591520856 Ry :4S 004: 4S -18.369826826 Ry :4PP004: 4P* -14.373019439 Ry :4P 004: 4P -13.115258953 Ry :4DD004: 4D* -6.566846923 Ry :4D 004: 4D -6.348732662 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869297 0.000000 14883.128315 14888.997612 :RTO002: 2 39.246355 0.000000 34991.569871 35030.816226 :RTO003: 3 15.200737 0.000000 304.050020 319.250756 :RTO004: 4 321.191070 0.000000 350518.814839 350840.005908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259044 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212169 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214048 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001413 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004959 :DIS : CHARGE DISTANCE ( 0.0017830 for atom 1 spin 1) 0.0008265 :BIG check (qbig,qrms,qtot) 0.594D-03 0.727D-03 0.826D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10507 DISTAN 0.0002078 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0004985 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0103 Expected 0.0179 Next 0.0610 All 1.0137 :INFO : Bounds 0.978D-01 0.200D+00 0.164D+01 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 4.144 RED 1.010 PRED 0.018 NEXT 0.061 :INFO : DMIXM and Projections 0.978D-01 0.610D-01 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.326D-03 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.207D-02 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214069 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.493 0.000 0.000 160.493 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.227 0.000 0.000 121.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.493 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.227000000 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 = 0.55054E+00 :EFG001: EFG = 0.86994 *10**21 V / m**2 V20 TOT/SRF= 0.75339 -0.03486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43497 0.00000 0.00000 -0.43497 0.00000 0.00000 0.00000 -0.43497 0.00000 0.00000 -0.43497 0.00000 0.00000 0.00000 0.86994 0.00000 0.00000 0.86994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84643 *10**21 V / m**2 V20 TOT/SRF= -1.59905 -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 0.92321 0.00000 0.00000 0.92321 0.00000 0.00000 0.00000 0.92321 0.00000 0.00000 0.92321 0.00000 0.00000 0.00000 -1.84643 0.00000 0.00000 -1.84643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63969E+00 :EFG003: EFG = 1.08156 *10**21 V / m**2 V20 TOT/SRF= 0.93666 -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 -0.54078 0.00000 0.00000 -0.54078 0.00000 0.00000 0.00000 -0.54078 0.00000 0.00000 -0.54078 0.00000 0.00000 0.00000 1.08156 0.00000 0.00000 1.08156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90377E-01 :EFG004: EFG = 3.51809 *10**21 V / m**2 V20 TOT/SRF= 3.04675 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75904 0.00000 0.00000 -1.75904 0.00000 0.00000 0.00000 -1.75904 0.00000 0.00000 -1.75904 0.00000 0.00000 0.00000 3.51809 0.00000 0.00000 3.51809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.787 0.000 0.000 743.787 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4029276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654788E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215356E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215356E-02 :DEN : DENSITY INTEGRALS = -19163.438093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19872 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63556 0.19872 -0.83428 v5,v5c,v5x -1.05196 -0.29166 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483941 -3.3483941 -3.3442910 -3.3442910 -3.3387306 :EIG00006: -3.3378595 -1.9685840 -1.9683416 -1.9677976 -1.9677976 :EIG00011: -1.9677402 -1.9677402 -1.9675898 -1.9675699 -1.9667693 :EIG00016: -1.9667235 -1.7308520 -1.7141833 -0.7937646 -0.6956464 :EIG00021: -0.5446488 -0.5446488 -0.5182859 -0.5095872 -0.5095872 :EIG00026: -0.4252541 -0.2545835 -0.1729977 0.2470320 0.2821731 :EIG00031: 0.2866757 0.3044400 0.3044400 0.3371131 0.3371131 :EIG00036: 0.3427643 0.3916423 0.4127308 0.4127308 0.4141110 :EIG00041: 0.4141110 0.4891725 0.5268205 0.5285618 0.5551179 :EIG00046: 0.5551179 0.5692833 0.6799137 0.7538985 0.7538985 :EIG00051: 0.7581307 0.7837325 0.8340720 0.8351968 0.8365427 :EIG00056: 0.8486929 0.8486929 0.8576528 0.8576528 0.8595040 :EIG00061: 0.8626667 0.8674035 0.8674035 0.8747638 0.8833346 :EIG00066: 0.8833346 0.9006737 0.9364315 0.9635871 0.9932846 :EIG00071: 1.0111856 1.0593677 1.0801683 1.0869613 1.0869613 :EIG00076: 1.1079229 1.1079229 1.1831245 1.2508976 1.2508976 :EIG00081: 1.2675006 1.3573407 1.4377640 1.4617412 1.4617412 :EIG00086: 1.5262322 1.5314267 1.5702657 1.5761080 1.5761080 :EIG00091: 1.6789728 1.6789728 1.6920069 1.7607098 1.8687213 :EIG00096: 1.9083614 1.9083614 1.9482849 1.9675509 1.9675509 :EIG00101: 1.9687762 1.9910220 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369293 0.421966 2.00000000 :BAN00039: 39 0.378184 0.438842 2.00000000 :BAN00040: 40 0.401766 0.440578 2.00000000 :BAN00041: 41 0.414111 0.457424 2.00000000 :BAN00042: 42 0.439830 0.493546 2.00000000 :BAN00043: 43 0.450777 0.526823 2.00000000 :BAN00044: 44 0.460262 0.546280 1.98163547 :BAN00045: 45 0.493550 0.556694 1.93456919 :BAN00046: 46 0.495678 0.556694 1.90552463 :BAN00047: 47 0.514019 0.657327 0.09544396 :BAN00048: 48 0.517113 0.681752 0.08282674 :BAN00049: 49 0.592577 0.753898 0.00000000 :BAN00050: 50 0.593048 0.753898 0.00000000 :BAN00051: 51 0.743449 0.835882 0.00000000 :BAN00052: 52 0.783732 0.837248 0.00000000 :BAN00053: 53 0.822568 0.842601 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03981 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1941 0.0261 2.1185 4.3054 0.0000 1.2965 1.2678 1.1718 2.4581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1217 0.4806 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.779380 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5901 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.825959 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421158 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211319 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496130 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847327222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244734870 Ry :2S 001: 2S -59.168189356 Ry :2PP001: 2P* -50.870482895 Ry :2P 001: 2P -49.953053243 Ry :3S 001: 3S -5.837334776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.181 0.000 0.000 -583.181 :1S 002: 1S -860.072500235 Ry :2S 002: 2S -108.204894606 Ry :2PP002: 2P* -96.561453223 Ry :2P 002: 2P -93.874168372 Ry :3S 002: 3S -12.961754787 Ry :3PP002: 3P* -9.050713767 Ry :3P 002: 3P -8.681663080 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544759308 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 -2844.675068085 Ry :2S 004: 2S -451.659220474 Ry :2PP004: 2P* -425.873531899 Ry :2P 004: 2P -395.508177885 Ry :3S 004: 3S -95.663996130 Ry :3PP004: 3P* -84.798040439 Ry :3P 004: 3P -78.879551011 Ry :3DD004: 3D* -59.857723825 Ry :3D 004: 3D -58.591563781 Ry :4S 004: 4S -18.369862030 Ry :4PP004: 4P* -14.373053878 Ry :4P 004: 4P -13.115292476 Ry :4DD004: 4D* -6.566878296 Ry :4D 004: 4D -6.348763708 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869425 0.000000 14883.128105 14888.997530 :RTO002: 2 39.246425 0.000000 34991.569714 35030.816139 :RTO003: 3 15.200701 0.000000 304.050019 319.250720 :RTO004: 4 321.192522 0.000000 350518.815495 350840.008018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211580 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214069 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001892 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004587 :DIS : CHARGE DISTANCE ( 0.0020737 for atom 1 spin 1) 0.0009154 :BIG check (qbig,qrms,qtot) 0.691D-03 0.824D-03 0.915D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10509 DISTAN 0.0002253 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005701 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.1144 Expected 0.0610 Next 0.0446 All 1.1420 :INFO : Bounds 0.856D-01 0.200D+00 0.224D+01 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 1.114 PRED 0.061 NEXT 0.045 :INFO : DMIXM and Projections 0.856D-01 0.446D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.315D-03 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.207D-02 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.606 0.000 0.000 160.606 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.183 0.000 0.000 121.183 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.606 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.183 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.183000000 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 = 0.55054E+00 :EFG001: EFG = 0.87203 *10**21 V / m**2 V20 TOT/SRF= 0.75520 -0.03486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43601 0.00000 0.00000 -0.43601 0.00000 0.00000 0.00000 -0.43601 0.00000 0.00000 -0.43601 0.00000 0.00000 0.00000 0.87203 0.00000 0.00000 0.87203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.84547 *10**21 V / m**2 V20 TOT/SRF= -1.59823 -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 0.92274 0.00000 0.00000 0.92274 0.00000 0.00000 0.00000 0.92274 0.00000 0.00000 0.92274 0.00000 0.00000 0.00000 -1.84547 0.00000 0.00000 -1.84547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63969E+00 :EFG003: EFG = 1.08157 *10**21 V / m**2 V20 TOT/SRF= 0.93667 -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 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 1.08157 0.00000 0.00000 1.08157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90376E-01 :EFG004: EFG = 3.51809 *10**21 V / m**2 V20 TOT/SRF= 3.04676 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75905 0.00000 0.00000 -1.75905 0.00000 0.00000 0.00000 -1.75905 0.00000 0.00000 -1.75905 0.00000 0.00000 0.00000 3.51809 0.00000 0.00000 3.51809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.718 0.000 0.000 743.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.379 0.000 0.000 884.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029449E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556121E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654777E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215300E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215300E-02 :DEN : DENSITY INTEGRALS = -19163.436608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19872 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63556 0.19872 -0.83428 v5,v5c,v5x -1.05196 -0.29166 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483951 -3.3483951 -3.3442920 -3.3442920 -3.3387391 :EIG00006: -3.3378680 -1.9685823 -1.9683399 -1.9677961 -1.9677961 :EIG00011: -1.9677387 -1.9677387 -1.9675881 -1.9675682 -1.9667680 :EIG00016: -1.9667222 -1.7308582 -1.7141897 -0.7937658 -0.6956464 :EIG00021: -0.5446534 -0.5446534 -0.5182908 -0.5095921 -0.5095921 :EIG00026: -0.4252576 -0.2545822 -0.1729957 0.2470325 0.2821735 :EIG00031: 0.2866757 0.3044393 0.3044393 0.3371117 0.3371117 :EIG00036: 0.3427650 0.3916424 0.4127305 0.4127305 0.4141101 :EIG00041: 0.4141101 0.4891677 0.5268208 0.5285584 0.5551155 :EIG00046: 0.5551155 0.5692832 0.6799144 0.7538976 0.7538976 :EIG00051: 0.7581278 0.7837280 0.8340726 0.8351873 0.8365422 :EIG00056: 0.8486833 0.8486833 0.8576437 0.8576437 0.8594949 :EIG00061: 0.8626591 0.8673936 0.8673936 0.8747548 0.8833244 :EIG00066: 0.8833244 0.9006714 0.9364232 0.9635837 0.9932794 :EIG00071: 1.0111822 1.0593658 1.0801680 1.0869609 1.0869609 :EIG00076: 1.1079208 1.1079208 1.1831245 1.2508970 1.2508970 :EIG00081: 1.2674989 1.3573414 1.4377656 1.4617408 1.4617408 :EIG00086: 1.5262331 1.5314263 1.5702670 1.5761078 1.5761078 :EIG00091: 1.6789726 1.6789726 1.6920070 1.7607095 1.8687213 :EIG00096: 1.9083612 1.9083612 1.9482838 1.9675515 1.9675515 :EIG00101: 1.9687754 1.9910201 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369294 0.421966 2.00000000 :BAN00039: 39 0.378184 0.438840 2.00000000 :BAN00040: 40 0.401765 0.440575 2.00000000 :BAN00041: 41 0.414110 0.457423 2.00000000 :BAN00042: 42 0.439828 0.493541 2.00000000 :BAN00043: 43 0.450775 0.526823 2.00000000 :BAN00044: 44 0.460262 0.546277 1.98163939 :BAN00045: 45 0.493549 0.556692 1.93457525 :BAN00046: 46 0.495675 0.556692 1.90553470 :BAN00047: 47 0.514020 0.657327 0.09544116 :BAN00048: 48 0.517111 0.681753 0.08281959 :BAN00049: 49 0.592575 0.753898 0.00000000 :BAN00050: 50 0.593046 0.753898 0.00000000 :BAN00051: 51 0.743448 0.835874 0.00000000 :BAN00052: 52 0.783728 0.837239 0.00000000 :BAN00053: 53 0.822562 0.842592 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03981 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 37.491476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.113913.499822.5344 0.2977 2.957510.5422 0.0000 2.4142 9.4686 3.5428 7.1088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 1.0266 0.3768 7.4375 0.3731 22.4619 0.4072 0.2916 0.3777 :VZZ001: EFG INSIDE SPHERE 1 = 479.995907 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 22.955600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.511710.002911.2810 0.1463 2.3524 7.6505 0.0000 2.0461 2.8187 2.2221 4.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3990 0.3895 9.9900 0.3755 1.3202 0.3781 0.1460 0.3830 :VZZ002: EFG INSIDE SPHERE 2 = 180.663815 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 46.339993 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.164642.8783 1.0956 0.1467 7.400535.4778 0.0000 0.5360 0.0305 0.0770 0.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.3074 0.3823 42.7077 0.3627 1.0658 0.3752 0.1377 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 498.796868 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 61.545639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.5123 8.264217.345233.3315 1.9354 6.3288 0.0000 6.2373 2.5498 1.8239 6.7342 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.6602 0.3708 3.4927 0.3648 17.3254 0.3724 33.3254 0.3871 :VZZ004: EFG INSIDE SPHERE 4 = 578.707919 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 110.075890 :SUM : SUM OF EIGENVALUES = -81.847444119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244734115 Ry :2S 001: 2S -59.168190878 Ry :2PP001: 2P* -50.870484114 Ry :2P 001: 2P -49.953054489 Ry :3S 001: 3S -5.837338355 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.125 0.000 0.000 -583.125 :1S 002: 1S -860.072499990 Ry :2S 002: 2S -108.204894039 Ry :2PP002: 2P* -96.561452713 Ry :2P 002: 2P -93.874167855 Ry :3S 002: 3S -12.961753364 Ry :3PP002: 3P* -9.050712328 Ry :3P 002: 3P -8.681661623 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544758465 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 -2844.675083643 Ry :2S 004: 2S -451.659236481 Ry :2PP004: 2P* -425.873547828 Ry :2P 004: 2P -395.508193842 Ry :3S 004: 3S -95.664012381 Ry :3PP004: 3P* -84.798056687 Ry :3P 004: 3P -78.879567240 Ry :3DD004: 3D* -59.857740073 Ry :3D 004: 3D -58.591580027 Ry :4S 004: 4S -18.369876066 Ry :4PP004: 4P* -14.373067717 Ry :4P 004: 4P -13.115306077 Ry :4DD004: 4D* -6.566891338 Ry :4D 004: 4D -6.348776664 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 17.714298 0.000000 14883.128060 14900.842358 :RTO002: 2 55.474365 0.000000 34991.569743 35047.044107 :RTO003: 3 19.277487 0.000000 304.050019 323.327507 :RTO004: 4 495.288091 0.000000 350518.815725 351014.103816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 130.1119889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 49.4906323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 40.9548390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 48.3399930 :NTO004: TOTAL CHARGE IN SPHERE 4 = 107.5431280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 622.76917 0.39822 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214087 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 17.1641951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 9.6506044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 30.6029146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 37.7102161 :DIS : CHARGE DISTANCE (37.7102161 for atom 4 spin 1) 23.7819825 :BIG check (qbig,qrms,qtot) 0.126D+02 0.185D+02 0.238D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10508 DISTAN 11.5196248 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 11.0214093 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction ******** Expected 0.0446 Next 0.0001 All ******** :INFO : Bounds 0.428D-01 0.200D+00 0.100D+03 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 4.090 RED ******** PRED 0.045 NEXT 0.000 :INFO : DMIXM and Projections 0.428D-01 0.792D-04 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.781D+01 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.213D+02 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.593 0.000 0.000 160.593 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.204 0.000 0.000 121.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.593 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.204 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.593000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.204000000 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 = 0.55044E+00 :EFG001: EFG = 0.86194 *10**21 V / m**2 V20 TOT/SRF= 0.74646 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43097 0.00000 0.00000 -0.43097 0.00000 0.00000 0.00000 -0.43097 0.00000 0.00000 -0.43097 0.00000 0.00000 0.00000 0.86194 0.00000 0.00000 0.86194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34420E+00 :EFG002: EFG = -1.84715 *10**21 V / m**2 V20 TOT/SRF= -1.59968 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92357 0.00000 0.00000 0.92357 0.00000 0.00000 0.00000 0.92357 0.00000 0.00000 0.92357 0.00000 0.00000 0.00000 -1.84715 0.00000 0.00000 -1.84715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63982E+00 :EFG003: EFG = 1.08504 *10**21 V / m**2 V20 TOT/SRF= 0.93967 -0.09353 V22 TOT/SRF= 0.00000 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 1.08504 0.00000 0.00000 1.08504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90439E-01 :EFG004: EFG = 3.52170 *10**21 V / m**2 V20 TOT/SRF= 3.04988 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76085 0.00000 0.00000 -1.76085 0.00000 0.00000 0.00000 -1.76085 0.00000 0.00000 -1.76085 0.00000 0.00000 0.00000 3.52170 0.00000 0.00000 3.52170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.615 0.000 0.000 743.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 879.398 0.000 0.000 879.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215804E-02 :DEN : DENSITY INTEGRALS = -19163.472845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19893 -0.29168 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63535 0.19893 -0.83427 v5,v5c,v5x -1.05198 -0.29168 -0.76029 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33446 0.96925 -0.63479 v5,v5c,v5x 0.33446 0.96925 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483480 -3.3483480 -3.3442445 -3.3442445 -3.3386506 :EIG00006: -3.3377793 -1.9686855 -1.9684431 -1.9678981 -1.9678981 :EIG00011: -1.9678407 -1.9678407 -1.9676916 -1.9676717 -1.9668696 :EIG00016: -1.9668239 -1.7306940 -1.7140272 -0.7935875 -0.6954365 :EIG00021: -0.5445119 -0.5445119 -0.5181629 -0.5094539 -0.5094539 :EIG00026: -0.4251194 -0.2546538 -0.1730876 0.2471156 0.2821196 :EIG00031: 0.2868372 0.3046067 0.3046067 0.3371033 0.3371033 :EIG00036: 0.3427853 0.3916411 0.4126900 0.4126900 0.4142933 :EIG00041: 0.4142933 0.4891954 0.5268417 0.5285698 0.5551171 :EIG00046: 0.5551171 0.5693099 0.6799093 0.7538802 0.7538802 :EIG00051: 0.7581844 0.7838297 0.8340592 0.8354266 0.8365382 :EIG00056: 0.8489106 0.8489106 0.8578546 0.8578546 0.8597055 :EIG00061: 0.8628258 0.8676241 0.8676241 0.8749742 0.8835671 :EIG00066: 0.8835671 0.9007543 0.9366096 0.9636840 0.9933945 :EIG00071: 1.0112893 1.0593923 1.0802107 1.0869773 1.0869773 :EIG00076: 1.1079888 1.1079888 1.1831650 1.2509258 1.2509258 :EIG00081: 1.2675598 1.3573320 1.4377126 1.4617476 1.4617476 :EIG00086: 1.5261821 1.5314449 1.5701879 1.5760945 1.5760945 :EIG00091: 1.6790225 1.6790225 1.6919594 1.7607026 1.8687140 :EIG00096: 1.9083420 1.9083420 1.9483101 1.9675484 1.9675484 :EIG00101: 1.9687984 1.9911045 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369291 0.421939 2.00000000 :BAN00039: 39 0.378265 0.438851 2.00000000 :BAN00040: 40 0.401943 0.440578 2.00000000 :BAN00041: 41 0.414293 0.457437 2.00000000 :BAN00042: 42 0.439834 0.493574 2.00000000 :BAN00043: 43 0.450782 0.526844 2.00000000 :BAN00044: 44 0.460252 0.546289 1.98161392 :BAN00045: 45 0.493572 0.556695 1.93452955 :BAN00046: 46 0.495697 0.556695 1.90549189 :BAN00047: 47 0.514008 0.657320 0.09547354 :BAN00048: 48 0.517123 0.681749 0.08289110 :BAN00049: 49 0.592603 0.753880 0.00000000 :BAN00050: 50 0.593073 0.753880 0.00000000 :BAN00051: 51 0.743439 0.836076 0.00000000 :BAN00052: 52 0.783830 0.837467 0.00000000 :BAN00053: 53 0.822717 0.842815 0.00000000 Energy to separate low and high energystates: 0.16750 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03982 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1935 0.0261 2.1185 4.3054 0.0000 1.2963 1.2677 1.1717 2.4577 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3053 0.0725 -0.2229 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: 0.3077 0.3807 0.3616 0.3956 6.1210 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.789871 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826930 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603210.0174 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.829272 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420827 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4958 0.0451 0.0128 1.4812 3.0146 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6973 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3252 0.3055 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212497 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1627 1.6795 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 -1.7063 4.7713 -0.5223 0.0198 -0.5692 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3257 0.1566 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494411 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844266965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244567442 Ry :2S 001: 2S -59.168043695 Ry :2PP001: 2P* -50.870333386 Ry :2P 001: 2P -49.952904096 Ry :3S 001: 3S -5.837270737 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.123 0.000 0.000 -583.123 :1S 002: 1S -860.072605921 Ry :2S 002: 2S -108.205000105 Ry :2PP002: 2P* -96.561558931 Ry :2P 002: 2P -93.874274053 Ry :3S 002: 3S -12.961855173 Ry :3PP002: 3P* -9.050814215 Ry :3P 002: 3P -8.681763470 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544436308 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.028 0.000 0.000 -759.028 :1S 004: 1S -2844.674688497 Ry :2S 004: 2S -451.658844528 Ry :2PP004: 2P* -425.873155017 Ry :2P 004: 2P -395.507801330 Ry :3S 004: 3S -95.663635125 Ry :3PP004: 3P* -84.797678529 Ry :3P 004: 3P -78.879190423 Ry :3DD004: 3D* -59.857360325 Ry :3D 004: 3D -58.591200666 Ry :4S 004: 4S -18.369558734 Ry :4PP004: 4P* -14.372754412 Ry :4P 004: 4P -13.114997878 Ry :4DD004: 4D* -6.566594642 Ry :4D 004: 4D -6.348481759 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869522 0.000000 14883.126159 14888.995681 :RTO002: 2 39.247716 0.000000 34991.569839 35030.817555 :RTO003: 3 15.200172 0.000000 304.049922 319.250094 :RTO004: 4 321.185698 0.000000 350518.808279 350839.993977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4208271 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006048 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007223 :DIS : CHARGE DISTANCE ( 0.0013882 for atom 1 spin 1) 0.0008510 :BIG check (qbig,qrms,qtot) 0.463D-03 0.641D-03 0.851D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10464 DISTAN 0.0002108 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004475 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.0443 All 0.0000 :INFO : Bounds 0.856D-01 0.200D+00 0.225D+01 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.434 RED 0.000 PRED 0.000 NEXT 0.044 :INFO : DMIXM and Projections 0.856D-01 0.443D-01 :DIRP : |BROYD|= 0.895D-03 |PRATT|= 0.310D-03 ANGLE= 76.3 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.164D-02 ANGLE= 80.8 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214344 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.492 0.000 0.000 160.492 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.370 0.000 0.000 120.370 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 0.000 160.492 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.370 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 160.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.370000000 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 = 0.55053E+00 :EFG001: EFG = 0.86533 *10**21 V / m**2 V20 TOT/SRF= 0.74940 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43267 0.00000 0.00000 -0.43267 0.00000 0.00000 0.00000 -0.43267 0.00000 0.00000 -0.43267 0.00000 0.00000 0.00000 0.86533 0.00000 0.00000 0.86533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84705 *10**21 V / m**2 V20 TOT/SRF= -1.59960 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92353 0.00000 0.00000 0.92353 0.00000 0.00000 0.00000 0.92353 0.00000 0.00000 0.92353 0.00000 0.00000 0.00000 -1.84705 0.00000 0.00000 -1.84705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63971E+00 :EFG003: EFG = 1.08306 *10**21 V / m**2 V20 TOT/SRF= 0.93796 -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 -0.54153 0.00000 0.00000 -0.54153 0.00000 0.00000 0.00000 -0.54153 0.00000 0.00000 -0.54153 0.00000 0.00000 0.00000 1.08306 0.00000 0.00000 1.08306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90382E-01 :EFG004: EFG = 3.52044 *10**21 V / m**2 V20 TOT/SRF= 3.04879 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76022 0.00000 0.00000 -1.76022 0.00000 0.00000 0.00000 -1.76022 0.00000 0.00000 -1.76022 0.00000 0.00000 0.00000 3.52044 0.00000 0.00000 3.52044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.700 0.000 0.000 743.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.855 0.000 0.000 883.855 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655064E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215480E-02 :DEN : DENSITY INTEGRALS = -19163.441043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19875 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63552 0.19875 -0.83428 v5,v5c,v5x -1.05196 -0.29166 -0.76030 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483876 -3.3483876 -3.3442845 -3.3442845 -3.3387083 :EIG00006: -3.3378371 -1.9686011 -1.9683587 -1.9678141 -1.9678141 :EIG00011: -1.9677567 -1.9677567 -1.9676071 -1.9675872 -1.9667856 :EIG00016: -1.9667398 -1.7308369 -1.7141688 -0.7937389 -0.6956134 :EIG00021: -0.5446354 -0.5446354 -0.5182744 -0.5095748 -0.5095748 :EIG00026: -0.4252383 -0.2545920 -0.1730087 0.2470444 0.2821683 :EIG00031: 0.2866993 0.3044651 0.3044651 0.3371162 0.3371162 :EIG00036: 0.3427678 0.3916423 0.4127288 0.4127288 0.4141398 :EIG00041: 0.4141398 0.4891839 0.5268228 0.5285693 0.5551224 :EIG00046: 0.5551224 0.5692867 0.6799137 0.7538986 0.7538986 :EIG00051: 0.7581366 0.7837415 0.8340697 0.8352198 0.8365417 :EIG00056: 0.8487133 0.8487133 0.8576719 0.8576719 0.8595228 :EIG00061: 0.8626812 0.8674245 0.8674245 0.8747843 0.8833567 :EIG00066: 0.8833567 0.9006809 0.9364498 0.9635969 0.9932964 :EIG00071: 1.0111952 1.0593722 1.0801739 1.0869624 1.0869624 :EIG00076: 1.1079298 1.1079298 1.1831305 1.2509010 1.2509010 :EIG00081: 1.2675094 1.3573382 1.4377573 1.4617414 1.4617414 :EIG00086: 1.5262257 1.5314281 1.5702558 1.5761070 1.5761070 :EIG00091: 1.6789798 1.6789798 1.6920022 1.7607085 1.8687211 :EIG00096: 1.9083591 1.9083591 1.9482879 1.9675510 1.9675510 :EIG00101: 1.9687783 1.9910317 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369295 0.421972 2.00000000 :BAN00039: 39 0.378197 0.438849 2.00000000 :BAN00040: 40 0.401793 0.440583 2.00000000 :BAN00041: 41 0.414140 0.457428 2.00000000 :BAN00042: 42 0.439835 0.493558 2.00000000 :BAN00043: 43 0.450782 0.526825 2.00000000 :BAN00044: 44 0.460262 0.546287 1.98162789 :BAN00045: 45 0.493555 0.556699 1.93455980 :BAN00046: 46 0.495685 0.556699 1.90550826 :BAN00047: 47 0.514017 0.657328 0.09545610 :BAN00048: 48 0.517117 0.681753 0.08284795 :BAN00049: 49 0.592584 0.753899 0.00000000 :BAN00050: 50 0.593054 0.753899 0.00000000 :BAN00051: 51 0.743450 0.835901 0.00000000 :BAN00052: 52 0.783741 0.837269 0.00000000 :BAN00053: 53 0.822583 0.842622 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03982 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1940 0.0261 2.1185 4.3054 0.0000 1.2964 1.2678 1.1718 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1215 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.784447 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5901 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.826361 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421093 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3255 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211379 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496265 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846880907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244731292 Ry :2S 001: 2S -59.168177660 Ry :2PP001: 2P* -50.870472163 Ry :2P 001: 2P -49.953042427 Ry :3S 001: 3S -5.837322323 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.152 0.000 0.000 -583.152 :1S 002: 1S -860.072525961 Ry :2S 002: 2S -108.204917845 Ry :2PP002: 2P* -96.561476951 Ry :2P 002: 2P -93.874192036 Ry :3S 002: 3S -12.961771775 Ry :3PP002: 3P* -9.050730727 Ry :3P 002: 3P -8.681679936 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544705986 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.769 0.000 0.000 -762.769 :1S 004: 1S -2844.675036419 Ry :2S 004: 2S -451.659187998 Ry :2PP004: 2P* -425.873499579 Ry :2P 004: 2P -395.508145509 Ry :3S 004: 3S -95.663963009 Ry :3PP004: 3P* -84.798007334 Ry :3P 004: 3P -78.879517933 Ry :3DD004: 3D* -59.857690744 Ry :3D 004: 3D -58.591530700 Ry :4S 004: 4S -18.369832937 Ry :4PP004: 4P* -14.373025161 Ry :4P 004: 4P -13.115264212 Ry :4DD004: 4D* -6.566851102 Ry :4D 004: 4D -6.348736677 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869405 0.000000 14883.128169 14888.997575 :RTO002: 2 39.246630 0.000000 34991.569882 35030.816512 :RTO003: 3 15.200599 0.000000 304.050004 319.250603 :RTO004: 4 321.192001 0.000000 350518.815157 350840.007158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214344 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002672 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004703 :DIS : CHARGE DISTANCE ( 0.0019440 for atom 1 spin 1) 0.0008951 :BIG check (qbig,qrms,qtot) 0.648D-03 0.781D-03 0.895D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10497 DISTAN 0.0002145 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005392 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.1152 Expected 0.0443 Next 0.0294 All 1.1987 :INFO : Bounds 0.714D-01 0.200D+00 0.340D+01 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 1.115 PRED 0.044 NEXT 0.029 :INFO : DMIXM and Projections 0.714D-01 0.294D-01 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.265D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.222D-03 |PRATT|= 0.164D-02 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214368 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.548 0.000 0.000 160.548 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.086 0.000 0.000 121.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.548 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.548000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.086000000 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 = 0.55053E+00 :EFG001: EFG = 0.86487 *10**21 V / m**2 V20 TOT/SRF= 0.74900 -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 -0.43243 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 = 0.34431E+00 :EFG002: EFG = -1.84669 *10**21 V / m**2 V20 TOT/SRF= -1.59928 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92334 0.00000 0.00000 0.92334 0.00000 0.00000 0.00000 0.92334 0.00000 0.00000 0.92334 0.00000 0.00000 0.00000 -1.84669 0.00000 0.00000 -1.84669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.08367 *10**21 V / m**2 V20 TOT/SRF= 0.93849 -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 -0.54184 0.00000 0.00000 -0.54184 0.00000 0.00000 0.00000 -0.54184 0.00000 0.00000 -0.54184 0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 1.08367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90379E-01 :EFG004: EFG = 3.52116 *10**21 V / m**2 V20 TOT/SRF= 3.04941 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76058 0.00000 0.00000 -1.76058 0.00000 0.00000 0.00000 -1.76058 0.00000 0.00000 -1.76058 0.00000 0.00000 0.00000 3.52116 0.00000 0.00000 3.52116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.645 0.000 0.000 743.645 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 883.994 0.000 0.000 883.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555501E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215460E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215460E-02 :DEN : DENSITY INTEGRALS = -19163.440108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19876 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63552 0.19876 -0.83428 v5,v5c,v5x -1.05196 -0.29166 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3483820 -3.3483820 -3.3442789 -3.3442789 -3.3386994 :EIG00006: -3.3378283 -1.9685964 -1.9683540 -1.9678094 -1.9678094 :EIG00011: -1.9677520 -1.9677520 -1.9676024 -1.9675825 -1.9667809 :EIG00016: -1.9667352 -1.7308434 -1.7141753 -0.7937413 -0.6956151 :EIG00021: -0.5446407 -0.5446407 -0.5182797 -0.5095802 -0.5095802 :EIG00026: -0.4252424 -0.2545899 -0.1730059 0.2470440 0.2821715 :EIG00031: 0.2866972 0.3044634 0.3044634 0.3371204 0.3371204 :EIG00036: 0.3427693 0.3916465 0.4127326 0.4127326 0.4141388 :EIG00041: 0.4141388 0.4891904 0.5268274 0.5285748 0.5551274 :EIG00046: 0.5551274 0.5692916 0.6799144 0.7539023 0.7539023 :EIG00051: 0.7581353 0.7837371 0.8340718 0.8352108 0.8365414 :EIG00056: 0.8487039 0.8487039 0.8576632 0.8576632 0.8595139 :EIG00061: 0.8626740 0.8674152 0.8674152 0.8747757 0.8833470 :EIG00066: 0.8833470 0.9006776 0.9364430 0.9635934 0.9932922 :EIG00071: 1.0111910 1.0593724 1.0801735 1.0869616 1.0869616 :EIG00076: 1.1079273 1.1079273 1.1831309 1.2509003 1.2509003 :EIG00081: 1.2675084 1.3573382 1.4377591 1.4617411 1.4617411 :EIG00086: 1.5262278 1.5314270 1.5702573 1.5761076 1.5761076 :EIG00091: 1.6789793 1.6789793 1.6920032 1.7607088 1.8687212 :EIG00096: 1.9083592 1.9083592 1.9482874 1.9675518 1.9675518 :EIG00101: 1.9687770 1.9910303 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369298 0.421975 2.00000000 :BAN00039: 39 0.378198 0.438854 2.00000000 :BAN00040: 40 0.401791 0.440588 2.00000000 :BAN00041: 41 0.414139 0.457433 2.00000000 :BAN00042: 42 0.439840 0.493565 2.00000000 :BAN00043: 43 0.450786 0.526830 2.00000000 :BAN00044: 44 0.460264 0.546291 1.98162731 :BAN00045: 45 0.493560 0.556704 1.93455843 :BAN00046: 46 0.495690 0.556704 1.90550767 :BAN00047: 47 0.514021 0.657332 0.09546012 :BAN00048: 48 0.517122 0.681754 0.08285456 :BAN00049: 49 0.592589 0.753902 0.00000000 :BAN00050: 50 0.593059 0.753902 0.00000000 :BAN00051: 51 0.743453 0.835893 0.00000000 :BAN00052: 52 0.783737 0.837260 0.00000000 :BAN00053: 53 0.822576 0.842614 0.00000000 Energy to separate low and high energystates: 0.16754 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03982 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1940 0.0261 2.1185 4.3054 0.0000 1.2964 1.2678 1.1718 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3053 0.0725 -0.2228 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: 0.3077 0.3807 0.3616 0.3956 6.1215 0.4807 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.785589 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3710 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5901 0.3954 0.0566 0.4675 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.826396 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421092 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211302 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498721 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 1.6796 3.3656 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3257 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496443 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846708500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244729999 Ry :2S 001: 2S -59.168172514 Ry :2PP001: 2P* -50.870467495 Ry :2P 001: 2P -49.953037718 Ry :3S 001: 3S -5.837315460 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.113 0.000 0.000 -583.113 :1S 002: 1S -860.072519845 Ry :2S 002: 2S -108.204912055 Ry :2PP002: 2P* -96.561471100 Ry :2P 002: 2P -93.874186193 Ry :3S 002: 3S -12.961766978 Ry :3PP002: 3P* -9.050725946 Ry :3P 002: 3P -8.681675175 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544710023 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.886 0.000 0.000 -762.886 :1S 004: 1S -2844.675054515 Ry :2S 004: 2S -451.659205548 Ry :2PP004: 2P* -425.873517254 Ry :2P 004: 2P -395.508163140 Ry :3S 004: 3S -95.663979185 Ry :3PP004: 3P* -84.798023585 Ry :3P 004: 3P -78.879534091 Ry :3DD004: 3D* -59.857707125 Ry :3D 004: 3D -58.591547052 Ry :4S 004: 4S -18.369845996 Ry :4PP004: 4P* -14.373038043 Ry :4P 004: 4P -13.115276861 Ry :4DD004: 4D* -6.566863252 Ry :4D 004: 4D -6.348748746 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869396 0.000000 14883.128222 14888.997618 :RTO002: 2 39.246578 0.000000 34991.569838 35030.816416 :RTO003: 3 15.200600 0.000000 304.050009 319.250609 :RTO004: 4 321.192392 0.000000 350518.815589 350840.007981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214368 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002690 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004521 :DIS : CHARGE DISTANCE ( 0.0019063 for atom 1 spin 1) 0.0008809 :BIG check (qbig,qrms,qtot) 0.635D-03 0.768D-03 0.881D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10491 DISTAN 0.0002132 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005295 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9879 Expected 0.0294 Next 0.2584 All 0.9824 :INFO : Bounds 0.727D-01 0.200D+00 0.387D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 4.709 RED 0.988 PRED 0.029 NEXT 0.258 :INFO : DMIXM and Projections 0.727D-01 0.258D+00 :DIRP : |BROYD|= 0.350D-02 |PRATT|= 0.283D-03 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.750D-02 |PRATT|= 0.164D-02 ANGLE= 62.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215630 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.532 0.000 0.000 160.532 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.108 0.000 0.000 121.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.532 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.108 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.532000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.108000000 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 = 0.55059E+00 :EFG001: EFG = 0.79357 *10**21 V / m**2 V20 TOT/SRF= 0.68725 -0.03513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39679 0.00000 0.00000 -0.39679 0.00000 0.00000 0.00000 -0.39679 0.00000 0.00000 -0.39679 0.00000 0.00000 0.00000 0.79357 0.00000 0.00000 0.79357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.85917 *10**21 V / m**2 V20 TOT/SRF= -1.61008 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92958 0.00000 0.00000 0.92958 0.00000 0.00000 0.00000 0.92958 0.00000 0.00000 0.92958 0.00000 0.00000 0.00000 -1.85917 0.00000 0.00000 -1.85917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.09652 *10**21 V / m**2 V20 TOT/SRF= 0.94962 -0.09354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54826 0.00000 0.00000 -0.54826 0.00000 0.00000 0.00000 -0.54826 0.00000 0.00000 -0.54826 0.00000 0.00000 0.00000 1.09652 0.00000 0.00000 1.09652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90322E-01 :EFG004: EFG = 3.54188 *10**21 V / m**2 V20 TOT/SRF= 3.06736 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77094 0.00000 0.00000 -1.77094 0.00000 0.00000 0.00000 -1.77094 0.00000 0.00000 -1.77094 0.00000 0.00000 0.00000 3.54188 0.00000 0.00000 3.54188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.266 0.000 0.000 742.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.807 0.000 0.000 885.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6657389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6657389E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216758E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216758E-02 :DEN : DENSITY INTEGRALS = -19163.461596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63545 0.19881 -0.83426 v5,v5c,v5x -1.05189 -0.29158 -0.76032 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33444 0.96919 -0.63475 v5,v5c,v5x 0.33444 0.96919 -0.63475 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3481773 -3.3481773 -3.3440756 -3.3440756 -3.3382364 :EIG00006: -3.3373653 -1.9686398 -1.9683974 -1.9678476 -1.9678476 :EIG00011: -1.9677902 -1.9677902 -1.9676475 -1.9676276 -1.9668168 :EIG00016: -1.9667710 -1.7308228 -1.7141540 -0.7937260 -0.6955935 :EIG00021: -0.5446405 -0.5446405 -0.5182729 -0.5095798 -0.5095798 :EIG00026: -0.4252300 -0.2545777 -0.1730088 0.2470431 0.2822297 :EIG00031: 0.2866878 0.3044786 0.3044786 0.3372721 0.3372721 :EIG00036: 0.3428157 0.3917817 0.4128441 0.4128441 0.4141894 :EIG00041: 0.4141894 0.4895016 0.5269798 0.5288071 0.5553325 :EIG00046: 0.5553325 0.5694590 0.6799135 0.7540137 0.7540137 :EIG00051: 0.7581887 0.7837681 0.8341307 0.8352761 0.8365487 :EIG00056: 0.8487671 0.8487671 0.8577305 0.8577305 0.8595785 :EIG00061: 0.8627324 0.8674939 0.8674939 0.8748449 0.8834228 :EIG00066: 0.8834228 0.9006535 0.9365366 0.9635950 0.9933547 :EIG00071: 1.0111724 1.0594381 1.0801677 1.0869576 1.0869576 :EIG00076: 1.1079338 1.1079338 1.1831300 1.2509062 1.2509062 :EIG00081: 1.2675456 1.3573248 1.4377443 1.4617360 1.4617360 :EIG00086: 1.5262625 1.5313980 1.5702540 1.5761391 1.5761391 :EIG00091: 1.6789732 1.6789732 1.6920449 1.7607219 1.8687295 :EIG00096: 1.9083722 1.9083722 1.9482969 1.9675427 1.9675427 :EIG00101: 1.9687680 1.9910546 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369370 0.422009 2.00000000 :BAN00039: 39 0.378239 0.439082 2.00000000 :BAN00040: 40 0.401818 0.440804 2.00000000 :BAN00041: 41 0.414189 0.457627 2.00000000 :BAN00042: 42 0.440038 0.493885 2.00000000 :BAN00043: 43 0.450953 0.526982 2.00000000 :BAN00044: 44 0.460289 0.546484 1.98152254 :BAN00045: 45 0.493755 0.556901 1.93434999 :BAN00046: 46 0.495919 0.556901 1.90527663 :BAN00047: 47 0.514114 0.657437 0.09563680 :BAN00048: 48 0.517321 0.681767 0.08321404 :BAN00049: 49 0.592807 0.754014 0.00000000 :BAN00050: 50 0.593277 0.754014 0.00000000 :BAN00051: 51 0.743559 0.835955 0.00000000 :BAN00052: 52 0.783768 0.837324 0.00000000 :BAN00053: 53 0.822634 0.842676 0.00000000 Energy to separate low and high energystates: 0.16758 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04001 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4239 6.1918 0.0261 2.1185 4.3054 0.0000 1.2955 1.2683 1.1721 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3050 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3957 6.1194 0.4809 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.871137 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603510.0175 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5907 0.3955 0.0566 0.4677 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.834412 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421062 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4960 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: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3254 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210300 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 5.0452 0.3840 0.1628 1.6796 3.3656 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.498143 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840017391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2122255278 = 26.181557687 sum_i Sigma_oo(i)*n(i)/2= 81.9676186092 *n/2= 81.8899874835 :EORB -0.687618384992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244621585 Ry :2S 001: 2S -59.167932661 Ry :2PP001: 2P* -50.870244042 Ry :2P 001: 2P -49.952812822 Ry :3S 001: 3S -5.837015191 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.624 0.000 0.000 -582.624 :1S 002: 1S -860.072635053 Ry :2S 002: 2S -108.205005720 Ry :2PP002: 2P* -96.561569019 Ry :2P 002: 2P -93.874283559 Ry :3S 002: 3S -12.961808596 Ry :3PP002: 3P* -9.050767440 Ry :3P 002: 3P -8.681715837 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544636133 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.680 0.000 0.000 -764.680 :1S 004: 1S -2844.674939920 Ry :2S 004: 2S -451.659074451 Ry :2PP004: 2P* -425.873389473 Ry :2P 004: 2P -395.508034176 Ry :3S 004: 3S -95.663826104 Ry :3PP004: 3P* -84.797871456 Ry :3P 004: 3P -78.879381371 Ry :3DD004: 3D* -59.857556561 Ry :3D 004: 3D -58.591396201 Ry :4S 004: 4S -18.369712735 Ry :4PP004: 4P* -14.372907756 Ry :4P 004: 4P -13.115149954 Ry :4DD004: 4D* -6.566744749 Ry :4D 004: 4D -6.348631464 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868558 0.000000 14883.130079 14888.998637 :RTO002: 2 39.246975 0.000000 34991.571113 35030.818088 :RTO003: 3 15.200344 0.000000 304.049994 319.250338 :RTO004: 4 321.188010 0.000000 350518.815406 350840.003416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4183825 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210624 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215630 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004050 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005067 :DIS : CHARGE DISTANCE ( 0.0010899 for atom 1 spin 1) 0.0006092 :BIG check (qbig,qrms,qtot) 0.363D-03 0.474D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10375 DISTAN 0.0002124 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003185 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.8230 Expected 0.2584 Next 0.4507 All 0.6162 :INFO : Bounds 0.118D+00 0.200D+00 0.222D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.585 RED 0.823 PRED 0.258 NEXT 0.451 :INFO : DMIXM and Projections 0.118D+00 0.451D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.445D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.164D-02 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4226473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215771 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4972405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.466825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.642 0.000 0.000 159.642 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.127 0.000 0.000 121.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.642 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.127000000 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 = 0.55055E+00 :EFG001: EFG = 0.79844 *10**21 V / m**2 V20 TOT/SRF= 0.69147 -0.03507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39922 0.00000 0.00000 -0.39922 0.00000 0.00000 0.00000 -0.39922 0.00000 0.00000 -0.39922 0.00000 0.00000 0.00000 0.79844 0.00000 0.00000 0.79844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34423E+00 :EFG002: EFG = -1.86029 *10**21 V / m**2 V20 TOT/SRF= -1.61106 -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 0.93014 0.00000 0.00000 0.93014 0.00000 0.00000 0.00000 0.93014 0.00000 0.00000 0.93014 0.00000 0.00000 0.00000 -1.86029 0.00000 0.00000 -1.86029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.09176 *10**21 V / m**2 V20 TOT/SRF= 0.94550 -0.09351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54588 0.00000 0.00000 -0.54588 0.00000 0.00000 0.00000 -0.54588 0.00000 0.00000 -0.54588 0.00000 0.00000 0.00000 1.09176 0.00000 0.00000 1.09176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90350E-01 :EFG004: EFG = 3.53284 *10**21 V / m**2 V20 TOT/SRF= 3.05953 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76642 0.00000 0.00000 -1.76642 0.00000 0.00000 0.00000 -1.76642 0.00000 0.00000 -1.76642 0.00000 0.00000 0.00000 3.53284 0.00000 0.00000 3.53284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.642 0.000 0.000 742.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.350 0.000 0.000 883.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216763E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216763E-02 :DEN : DENSITY INTEGRALS = -19163.479957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19884 -0.29158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63542 0.19884 -0.83426 v5,v5c,v5x -1.05188 -0.29158 -0.76030 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33442 0.96917 -0.63475 v5,v5c,v5x 0.33442 0.96917 -0.63475 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3481628 -3.3481628 -3.3440609 -3.3440609 -3.3382296 :EIG00006: -3.3373584 -1.9686727 -1.9684303 -1.9678819 -1.9678819 :EIG00011: -1.9678245 -1.9678245 -1.9676801 -1.9676602 -1.9668516 :EIG00016: -1.9668059 -1.7307478 -1.7140785 -0.7936794 -0.6955473 :EIG00021: -0.5445785 -0.5445785 -0.5182141 -0.5095168 -0.5095168 :EIG00026: -0.4251783 -0.2546061 -0.1730461 0.2470617 0.2822041 :EIG00031: 0.2867298 0.3045178 0.3045178 0.3372573 0.3372573 :EIG00036: 0.3428183 0.3917801 0.4128210 0.4128210 0.4142292 :EIG00041: 0.4142292 0.4894921 0.5269861 0.5287949 0.5553235 :EIG00046: 0.5553235 0.5694665 0.6799073 0.7540003 0.7540003 :EIG00051: 0.7582123 0.7838158 0.8341275 0.8353824 0.8365477 :EIG00056: 0.8488744 0.8488744 0.8578290 0.8578290 0.8596778 :EIG00061: 0.8628132 0.8676014 0.8676014 0.8749451 0.8835361 :EIG00066: 0.8835361 0.9006897 0.9366199 0.9636362 0.9934046 :EIG00071: 1.0112198 1.0594435 1.0801790 1.0869647 1.0869647 :EIG00076: 1.1079617 1.1079617 1.1831362 1.2509150 1.2509150 :EIG00081: 1.2675628 1.3573251 1.4377232 1.4617372 1.4617372 :EIG00086: 1.5262460 1.5314036 1.5702275 1.5761336 1.5761336 :EIG00091: 1.6789842 1.6789842 1.6920267 1.7607196 1.8687246 :EIG00096: 1.9083656 1.9083656 1.9483046 1.9675362 1.9675362 :EIG00101: 1.9687774 1.9910833 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369361 0.422035 2.00000000 :BAN00039: 39 0.378256 0.439074 2.00000000 :BAN00040: 40 0.401860 0.440795 2.00000000 :BAN00041: 41 0.414229 0.457625 2.00000000 :BAN00042: 42 0.440031 0.493877 2.00000000 :BAN00043: 43 0.450944 0.526989 2.00000000 :BAN00044: 44 0.460276 0.546473 1.98152567 :BAN00045: 45 0.493758 0.556893 1.93433987 :BAN00046: 46 0.495916 0.556893 1.90529186 :BAN00047: 47 0.514110 0.657428 0.09562973 :BAN00048: 48 0.517318 0.681762 0.08321286 :BAN00049: 49 0.592809 0.754000 0.00000000 :BAN00050: 50 0.593279 0.754000 0.00000000 :BAN00051: 51 0.743551 0.836047 0.00000000 :BAN00052: 52 0.783816 0.837427 0.00000000 :BAN00053: 53 0.822706 0.842778 0.00000000 Energy to separate low and high energystates: 0.16756 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63195 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1952 0.0261 2.1183 4.3054 0.0000 1.3005 1.2742 1.1680 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3050 0.0724 -0.2229 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: 0.3077 0.3808 0.3614 0.3957 6.1227 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.837322 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602610.0175 0.0102 0.5396 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3910 1.5897 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.787220 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4958 0.0451 0.0128 1.4812 3.0146 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3252 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211237 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498388 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1626 1.6795 3.3655 0.0000 0.0459 0.0504 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 -1.7064 4.7713 -0.5223 0.0198 -0.5692 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3640 0.3257 0.1565 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.487604 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842787149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244437554 Ry :2S 001: 2S -59.167826488 Ry :2PP001: 2P* -50.870127364 Ry :2P 001: 2P -49.952697087 Ry :3S 001: 3S -5.837000518 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.834 0.000 0.000 -582.834 :1S 002: 1S -860.072645858 Ry :2S 002: 2S -108.205024168 Ry :2PP002: 2P* -96.561586104 Ry :2P 002: 2P -93.874300822 Ry :3S 002: 3S -12.961841489 Ry :3PP002: 3P* -9.050800420 Ry :3P 002: 3P -8.681749063 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544561731 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.533 0.000 0.000 -762.533 :1S 004: 1S -2844.674739327 Ry :2S 004: 2S -451.658878942 Ry :2PP004: 2P* -425.873192785 Ry :2P 004: 2P -395.507837902 Ry :3S 004: 3S -95.663644174 Ry :3PP004: 3P* -84.797688774 Ry :3P 004: 3P -78.879199642 Ry :3DD004: 3D* -59.857372561 Ry :3D 004: 3D -58.591212500 Ry :4S 004: 4S -18.369563944 Ry :4PP004: 4P* -14.372760860 Ry :4P 004: 4P -13.115005537 Ry :4DD004: 4D* -6.566605758 Ry :4D 004: 4D -6.348493341 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868655 0.000000 14883.127604 14888.996258 :RTO002: 2 39.245240 0.000000 34991.570782 35030.816022 :RTO003: 3 15.200209 0.000000 304.049954 319.250162 :RTO004: 4 321.181579 0.000000 350518.810588 350839.992166 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8254768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4208384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4958766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4226473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215771 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4972405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006002 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009508 :DIS : CHARGE DISTANCE ( 0.0022169 for atom 1 spin 1) 0.0012799 :BIG check (qbig,qrms,qtot) 0.739D-03 0.100D-02 0.128D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10395 DISTAN 0.0004073 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0008042 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 2.2418 Expected 0.4507 Next 0.1864 All 2.4857 :INFO : Bounds 0.590D-01 0.200D+00 0.536D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.542 RED 2.242 PRED 0.451 NEXT 0.186 :INFO : DMIXM and Projections 0.590D-01 0.186D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.423D-03 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.875D-03 |PRATT|= 0.203D-02 ANGLE= 75.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4223918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215876 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4973111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478060 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.808 0.000 0.000 159.808 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.817 0.000 0.000 120.817 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.808 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.817 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.817000000 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 = 0.55054E+00 :EFG001: EFG = 0.79983 *10**21 V / m**2 V20 TOT/SRF= 0.69267 -0.03506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39991 0.00000 0.00000 -0.39991 0.00000 0.00000 0.00000 -0.39991 0.00000 0.00000 -0.39991 0.00000 0.00000 0.00000 0.79983 0.00000 0.00000 0.79983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34421E+00 :EFG002: EFG = -1.86071 *10**21 V / m**2 V20 TOT/SRF= -1.61142 -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 0.93036 0.00000 0.00000 0.93036 0.00000 0.00000 0.00000 0.93036 0.00000 0.00000 0.93036 0.00000 0.00000 0.00000 -1.86071 0.00000 0.00000 -1.86071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63972E+00 :EFG003: EFG = 1.09197 *10**21 V / m**2 V20 TOT/SRF= 0.94567 -0.09349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54598 0.00000 0.00000 -0.54598 0.00000 0.00000 0.00000 -0.54598 0.00000 0.00000 -0.54598 0.00000 0.00000 0.00000 1.09197 0.00000 0.00000 1.09197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90362E-01 :EFG004: EFG = 3.53339 *10**21 V / m**2 V20 TOT/SRF= 3.06000 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76669 0.00000 0.00000 -1.76669 0.00000 0.00000 0.00000 -1.76669 0.00000 0.00000 -1.76669 0.00000 0.00000 0.00000 3.53339 0.00000 0.00000 3.53339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.706 0.000 0.000 742.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.773 0.000 0.000 882.773 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656829E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216959E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216959E-02 :DEN : DENSITY INTEGRALS = -19163.488032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19886 -0.29158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63540 0.19886 -0.83426 v5,v5c,v5x -1.05189 -0.29158 -0.76031 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33441 0.96916 -0.63475 v5,v5c,v5x 0.33441 0.96916 -0.63475 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3481539 -3.3481539 -3.3440519 -3.3440519 -3.3382328 :EIG00006: -3.3373616 -1.9686811 -1.9684387 -1.9678895 -1.9678895 :EIG00011: -1.9678321 -1.9678321 -1.9676886 -1.9676687 -1.9668590 :EIG00016: -1.9668133 -1.7307130 -1.7140435 -0.7936564 -0.6955242 :EIG00021: -0.5445502 -0.5445502 -0.5181869 -0.5094882 -0.5094882 :EIG00026: -0.4251536 -0.2546152 -0.1730580 0.2470717 0.2821947 :EIG00031: 0.2867484 0.3045385 0.3045385 0.3372518 0.3372518 :EIG00036: 0.3428217 0.3917827 0.4128125 0.4128125 0.4142503 :EIG00041: 0.4142503 0.4894869 0.5269939 0.5287897 0.5553186 :EIG00046: 0.5553186 0.5694741 0.6799070 0.7539956 0.7539956 :EIG00051: 0.7582238 0.7838390 0.8341287 0.8354336 0.8365492 :EIG00056: 0.8489253 0.8489253 0.8578766 0.8578766 0.8597261 :EIG00061: 0.8628521 0.8676533 0.8676533 0.8749938 0.8835899 :EIG00066: 0.8835899 0.9007069 0.9366605 0.9636568 0.9934290 :EIG00071: 1.0112416 1.0594475 1.0801845 1.0869696 1.0869696 :EIG00076: 1.1079754 1.1079754 1.1831404 1.2509211 1.2509211 :EIG00081: 1.2675713 1.3573251 1.4377152 1.4617409 1.4617409 :EIG00086: 1.5262387 1.5314087 1.5702152 1.5761312 1.5761312 :EIG00091: 1.6789916 1.6789916 1.6920203 1.7607195 1.8687230 :EIG00096: 1.9083633 1.9083633 1.9483092 1.9675353 1.9675353 :EIG00101: 1.9687833 1.9910980 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369360 0.422029 2.00000000 :BAN00039: 39 0.378266 0.439070 2.00000000 :BAN00040: 40 0.401881 0.440790 2.00000000 :BAN00041: 41 0.414250 0.457626 2.00000000 :BAN00042: 42 0.440028 0.493872 2.00000000 :BAN00043: 43 0.450941 0.526997 2.00000000 :BAN00044: 44 0.460274 0.546469 1.98152840 :BAN00045: 45 0.493761 0.556888 1.93433963 :BAN00046: 46 0.495915 0.556888 1.90530335 :BAN00047: 47 0.514111 0.657426 0.09562346 :BAN00048: 48 0.517317 0.681762 0.08320516 :BAN00049: 49 0.592812 0.753996 0.00000000 :BAN00050: 50 0.593281 0.753996 0.00000000 :BAN00051: 51 0.743548 0.836091 0.00000000 :BAN00052: 52 0.783839 0.837477 0.00000000 :BAN00053: 53 0.822741 0.842826 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63195 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1951 0.0261 2.1183 4.3054 0.0000 1.3005 1.2741 1.1680 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3050 0.0724 -0.2229 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: 0.3077 0.3808 0.3615 0.3957 6.1227 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.833344 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602610.0175 0.0102 0.5396 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3712 9.9608 -1.9677 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5897 0.3954 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.787651 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4958 0.0451 0.0128 1.4812 3.0146 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6974 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3252 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211388 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498337 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1626 1.6795 3.3655 0.0000 0.0459 0.0504 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 -1.7064 4.7713 -0.5223 0.0198 -0.5692 0.0061 -0.5937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3640 0.3257 0.1565 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.487441 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842224887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244439033 Ry :2S 001: 2S -59.167816953 Ry :2PP001: 2P* -50.870119010 Ry :2P 001: 2P -49.952688632 Ry :3S 001: 3S -5.836994576 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.904 0.000 0.000 -582.904 :1S 002: 1S -860.072649199 Ry :2S 002: 2S -108.205028676 Ry :2PP002: 2P* -96.561590404 Ry :2P 002: 2P -93.874305150 Ry :3S 002: 3S -12.961848964 Ry :3PP002: 3P* -9.050807950 Ry :3P 002: 3P -8.681756660 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544525374 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.086 0.000 0.000 -762.086 :1S 004: 1S -2844.674649813 Ry :2S 004: 2S -451.658789317 Ry :2PP004: 2P* -425.873103123 Ry :2P 004: 2P -395.507748251 Ry :3S 004: 3S -95.663556900 Ry :3PP004: 3P* -84.797601338 Ry :3P 004: 3P -78.879112483 Ry :3DD004: 3D* -59.857284829 Ry :3D 004: 3D -58.591124843 Ry :4S 004: 4S -18.369491049 Ry :4PP004: 4P* -14.372688988 Ry :4P 004: 4P -13.114934951 Ry :4DD004: 4D* -6.566538057 Ry :4D 004: 4D -6.348426091 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868694 0.000000 14883.127605 14888.996299 :RTO002: 2 39.245330 0.000000 34991.570677 35030.816007 :RTO003: 3 15.200165 0.000000 304.049939 319.250103 :RTO004: 4 321.179585 0.000000 350518.808964 350839.988548 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8255143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4208206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4958261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4223918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215876 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4973111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010354 :DIS : CHARGE DISTANCE ( 0.0021491 for atom 1 spin 1) 0.0012877 :BIG check (qbig,qrms,qtot) 0.716D-03 0.992D-03 0.129D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10396 DISTAN 0.0004088 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0007888 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9924 Expected 0.1864 Next 0.1171 All 0.9819 :INFO : Bounds 0.601D-01 0.200D+00 0.854D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.496 RED 0.992 PRED 0.186 NEXT 0.117 :INFO : DMIXM and Projections 0.601D-01 0.117D+00 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.428D-03 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.439D-02 |PRATT|= 0.203D-02 ANGLE= 98.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268441 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.802 0.000 0.000 159.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.687 0.000 0.000 120.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.687000000 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 = 0.55058E+00 :EFG001: EFG = 0.79726 *10**21 V / m**2 V20 TOT/SRF= 0.69044 -0.03511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39863 0.00000 0.00000 -0.39863 0.00000 0.00000 0.00000 -0.39863 0.00000 0.00000 -0.39863 0.00000 0.00000 0.00000 0.79726 0.00000 0.00000 0.79726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34424E+00 :EFG002: EFG = -1.85817 *10**21 V / m**2 V20 TOT/SRF= -1.60922 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92908 0.00000 0.00000 0.92908 0.00000 0.00000 0.00000 0.92908 0.00000 0.00000 0.92908 0.00000 0.00000 0.00000 -1.85817 0.00000 0.00000 -1.85817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63971E+00 :EFG003: EFG = 1.08917 *10**21 V / m**2 V20 TOT/SRF= 0.94325 -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 -0.54458 0.00000 0.00000 -0.54458 0.00000 0.00000 0.00000 -0.54458 0.00000 0.00000 -0.54458 0.00000 0.00000 0.00000 1.08917 0.00000 0.00000 1.08917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90345E-01 :EFG004: EFG = 3.52667 *10**21 V / m**2 V20 TOT/SRF= 3.05418 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76333 0.00000 0.00000 -1.76333 0.00000 0.00000 0.00000 -1.76333 0.00000 0.00000 -1.76333 0.00000 0.00000 0.00000 3.52667 0.00000 0.00000 3.52667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.514 0.000 0.000 742.514 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 882.753 0.000 0.000 882.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656432E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215820E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215820E-02 :DEN : DENSITY INTEGRALS = -19163.463884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19884 -0.29164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63541 0.19884 -0.83425 v5,v5c,v5x -1.05189 -0.29164 -0.76025 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33445 0.96921 -0.63476 v5,v5c,v5x 0.33445 0.96921 -0.63476 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482041 -3.3482041 -3.3441024 -3.3441024 -3.3382273 :EIG00006: -3.3373562 -1.9686878 -1.9684454 -1.9679018 -1.9679018 :EIG00011: -1.9678444 -1.9678444 -1.9676948 -1.9676749 -1.9668729 :EIG00016: -1.9668272 -1.7308068 -1.7141387 -0.7936996 -0.6955603 :EIG00021: -0.5446217 -0.5446217 -0.5182596 -0.5095619 -0.5095619 :EIG00026: -0.4252144 -0.2546065 -0.1730436 0.2470541 0.2822082 :EIG00031: 0.2867227 0.3045008 0.3045008 0.3372564 0.3372564 :EIG00036: 0.3428039 0.3917505 0.4128214 0.4128214 0.4142114 :EIG00041: 0.4142114 0.4894894 0.5269420 0.5287929 0.5553209 :EIG00046: 0.5553209 0.5694251 0.6799042 0.7539974 0.7539974 :EIG00051: 0.7581900 0.7837719 0.8341080 0.8352885 0.8365397 :EIG00056: 0.8487787 0.8487787 0.8577372 0.8577372 0.8595840 :EIG00061: 0.8627365 0.8675012 0.8675012 0.8748518 0.8834347 :EIG00066: 0.8834347 0.9006655 0.9365398 0.9636020 0.9933574 :EIG00071: 1.0111880 1.0594322 1.0801760 1.0869537 1.0869537 :EIG00076: 1.1079389 1.1079389 1.1831367 1.2509020 1.2509020 :EIG00081: 1.2675517 1.3573238 1.4377322 1.4617257 1.4617257 :EIG00086: 1.5262496 1.5313953 1.5702431 1.5761345 1.5761345 :EIG00091: 1.6789751 1.6789751 1.6920248 1.7607170 1.8687275 :EIG00096: 1.9083661 1.9083661 1.9482990 1.9675378 1.9675378 :EIG00101: 1.9687661 1.9910606 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369351 0.422033 2.00000000 :BAN00039: 39 0.378240 0.439067 2.00000000 :BAN00040: 40 0.401843 0.440793 2.00000000 :BAN00041: 41 0.414211 0.457603 2.00000000 :BAN00042: 42 0.440024 0.493873 2.00000000 :BAN00043: 43 0.450938 0.526945 2.00000000 :BAN00044: 44 0.460272 0.546472 1.98151559 :BAN00045: 45 0.493728 0.556890 1.93434181 :BAN00046: 46 0.495900 0.556890 1.90525298 :BAN00047: 47 0.514087 0.657420 0.09565009 :BAN00048: 48 0.517302 0.681756 0.08323952 :BAN00049: 49 0.592783 0.753997 0.00000000 :BAN00050: 50 0.593253 0.753997 0.00000000 :BAN00051: 51 0.743544 0.835964 0.00000000 :BAN00052: 52 0.783772 0.837335 0.00000000 :BAN00053: 53 0.822639 0.842687 0.00000000 Energy to separate low and high energystates: 0.16757 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03999 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.046899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1954 0.0261 2.1183 4.3054 0.0000 1.3004 1.2744 1.1681 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2229 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: 0.3077 0.3808 0.3614 0.3957 6.1229 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.851131 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602510.0175 0.0102 0.5396 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5897 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.786541 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4958 0.0451 0.0128 1.4812 3.0146 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3252 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211475 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498490 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1627 1.6796 3.3656 0.0000 0.0459 0.0504 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2737 0.3278 0.3640 0.3257 0.1566 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.486452 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844652837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244309748 Ry :2S 001: 2S -59.167799744 Ry :2PP001: 2P* -50.870088157 Ry :2P 001: 2P -49.952658978 Ry :3S 001: 3S -5.837029148 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.580 0.000 0.000 -582.580 :1S 002: 1S -860.072673985 Ry :2S 002: 2S -108.205051026 Ry :2PP002: 2P* -96.561613233 Ry :2P 002: 2P -93.874327912 Ry :3S 002: 3S -12.961861104 Ry :3PP002: 3P* -9.050819844 Ry :3P 002: 3P -8.681768290 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544596082 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.798 0.000 0.000 -761.798 :1S 004: 1S -2844.674892404 Ry :2S 004: 2S -451.659040503 Ry :2PP004: 2P* -425.873352738 Ry :2P 004: 2P -395.507998434 Ry :3S 004: 3S -95.663814021 Ry :3PP004: 3P* -84.797858321 Ry :3P 004: 3P -78.879369199 Ry :3DD004: 3D* -59.857541672 Ry :3D 004: 3D -58.591381675 Ry :4S 004: 4S -18.369710140 Ry :4PP004: 4P* -14.372904677 Ry :4P 004: 4P -13.115146522 Ry :4DD004: 4D* -6.566740132 Ry :4D 004: 4D -6.348626711 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868636 0.000000 14883.125725 14888.994362 :RTO002: 2 39.245552 0.000000 34991.571133 35030.816686 :RTO003: 3 15.200250 0.000000 304.049979 319.250229 :RTO004: 4 321.186154 0.000000 350518.812084 350839.998237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8254340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4208121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4959789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268441 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215664 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006023 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007680 :DIS : CHARGE DISTANCE ( 0.0023983 for atom 1 spin 1) 0.0012709 :BIG check (qbig,qrms,qtot) 0.799D-03 0.103D-02 0.127D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10394 DISTAN 0.0003978 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0008539 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 1.0293 Expected 0.1171 Next 0.1879 All 1.0780 :INFO : Bounds 0.557D-01 0.200D+00 0.532D+00 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.473 RED 1.029 PRED 0.117 NEXT 0.188 :INFO : DMIXM and Projections 0.557D-01 0.188D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.384D-03 ANGLE= 89.4 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.203D-02 ANGLE= 80.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4228538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216626 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.934 0.000 0.000 159.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.955 0.000 0.000 120.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.955000000 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 = 0.55050E+00 :EFG001: EFG = 0.80968 *10**21 V / m**2 V20 TOT/SRF= 0.70121 -0.03505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40484 0.00000 0.00000 -0.40484 0.00000 0.00000 0.00000 -0.40484 0.00000 0.00000 -0.40484 0.00000 0.00000 0.00000 0.80968 0.00000 0.00000 0.80968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34416E+00 :EFG002: EFG = -1.85304 *10**21 V / m**2 V20 TOT/SRF= -1.60478 -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 0.92652 0.00000 0.00000 0.92652 0.00000 0.00000 0.00000 0.92652 0.00000 0.00000 0.92652 0.00000 0.00000 0.00000 -1.85304 0.00000 0.00000 -1.85304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63983E+00 :EFG003: EFG = 1.09214 *10**21 V / m**2 V20 TOT/SRF= 0.94582 -0.09350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54607 0.00000 0.00000 -0.54607 0.00000 0.00000 0.00000 -0.54607 0.00000 0.00000 -0.54607 0.00000 0.00000 0.00000 1.09214 0.00000 0.00000 1.09214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90403E-01 :EFG004: EFG = 3.52843 *10**21 V / m**2 V20 TOT/SRF= 3.05571 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76422 0.00000 0.00000 -1.76422 0.00000 0.00000 0.00000 -1.76422 0.00000 0.00000 -1.76422 0.00000 0.00000 0.00000 3.52843 0.00000 0.00000 3.52843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.299 0.000 0.000 742.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 878.538 0.000 0.000 878.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656946E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656946E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215456E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215456E-02 :DEN : DENSITY INTEGRALS = -19163.478395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19903 -0.29169 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63521 0.19903 -0.83424 v5,v5c,v5x -1.05193 -0.29169 -0.76024 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33443 0.96919 -0.63476 v5,v5c,v5x 0.33443 0.96919 -0.63476 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482137 -3.3482137 -3.3441117 -3.3441117 -3.3382646 :EIG00006: -3.3373934 -1.9687607 -1.9685183 -1.9679761 -1.9679761 :EIG00011: -1.9679187 -1.9679187 -1.9677675 -1.9677476 -1.9669478 :EIG00016: -1.9669021 -1.7307180 -1.7140524 -0.7935629 -0.6953916 :EIG00021: -0.5445358 -0.5445358 -0.5181880 -0.5094808 -0.5094808 :EIG00026: -0.4251269 -0.2546639 -0.1731111 0.2471245 0.2821576 :EIG00031: 0.2868559 0.3046326 0.3046326 0.3372186 0.3372186 :EIG00036: 0.3428118 0.3917210 0.4127676 0.4127676 0.4143490 :EIG00041: 0.4143490 0.4894404 0.5269238 0.5287505 0.5552777 :EIG00046: 0.5552777 0.5694096 0.6799021 0.7539600 0.7539600 :EIG00051: 0.7582089 0.7838172 0.8340831 0.8354072 0.8365306 :EIG00056: 0.8488843 0.8488843 0.8578327 0.8578327 0.8596788 :EIG00061: 0.8628072 0.8676049 0.8676049 0.8749542 0.8835467 :EIG00066: 0.8835467 0.9007228 0.9366173 0.9636624 0.9934034 :EIG00071: 1.0112577 1.0594323 1.0802114 1.0869632 1.0869632 :EIG00076: 1.1079784 1.1079784 1.1831754 1.2509179 1.2509179 :EIG00081: 1.2675841 1.3573202 1.4377012 1.4617292 1.4617292 :EIG00086: 1.5262046 1.5314140 1.5701854 1.5761169 1.5761169 :EIG00091: 1.6790160 1.6790160 1.6919761 1.7607070 1.8687199 :EIG00096: 1.9083466 1.9083466 1.9483147 1.9675422 1.9675422 :EIG00101: 1.9687801 1.9911155 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369336 0.421990 2.00000000 :BAN00039: 39 0.378297 0.439025 2.00000000 :BAN00040: 40 0.401981 0.440747 2.00000000 :BAN00041: 41 0.414349 0.457572 2.00000000 :BAN00042: 42 0.439984 0.493827 2.00000000 :BAN00043: 43 0.450908 0.526927 2.00000000 :BAN00044: 44 0.460264 0.546440 1.98151984 :BAN00045: 45 0.493702 0.556850 1.93435415 :BAN00046: 46 0.495867 0.556850 1.90527057 :BAN00047: 47 0.514059 0.657392 0.09563669 :BAN00048: 48 0.517268 0.681752 0.08321340 :BAN00049: 49 0.592756 0.753960 0.00000000 :BAN00050: 50 0.593226 0.753960 0.00000000 :BAN00051: 51 0.743511 0.836061 0.00000000 :BAN00052: 52 0.783817 0.837446 0.00000000 :BAN00053: 53 0.822708 0.842794 0.00000000 Energy to separate low and high energystates: 0.16753 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03996 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.046882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1953 0.0261 2.1183 4.3054 0.0000 1.3005 1.2742 1.1680 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2374 6.0623 -3.3051 0.0724 -0.2229 0.0061 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3077 0.3808 0.3614 0.3957 6.1229 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.841285 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602610.0175 0.0102 0.5396 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1961 0.0129 -0.3711 9.9608 -1.9678 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5897 0.3954 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.786827 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420518 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4955 0.0451 0.0128 1.4811 3.0144 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6973 0.1706 -0.5859 0.0298 -0.6590 0.0089 -0.6934 Q-s-hi E-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 4.3250 0.3055 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212384 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498455 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1627 1.6795 3.3655 0.0000 0.0459 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7064 4.7714 -0.5223 0.0198 -0.5691 0.0061 -0.5936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2737 0.3278 0.3641 0.3257 0.1565 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.485489 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844035564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244183506 Ry :2S 001: 2S -59.167731735 Ry :2PP001: 2P* -50.870012051 Ry :2P 001: 2P -49.952583602 Ry :3S 001: 3S -5.837044566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.339 0.000 0.000 -582.339 :1S 002: 1S -860.072740116 Ry :2S 002: 2S -108.205120157 Ry :2PP002: 2P* -96.561681868 Ry :2P 002: 2P -93.874396611 Ry :3S 002: 3S -12.961934587 Ry :3PP002: 3P* -9.050893362 Ry :3P 002: 3P -8.681841883 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544366656 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 758.162 0.000 0.000 -758.162 :1S 004: 1S -2844.674708102 Ry :2S 004: 2S -451.658865042 Ry :2PP004: 2P* -425.873175417 Ry :2P 004: 2P -395.507821776 Ry :3S 004: 3S -95.663655796 Ry :3PP004: 3P* -84.797699196 Ry :3P 004: 3P -78.879211077 Ry :3DD004: 3D* -59.857381031 Ry :3D 004: 3D -58.591221369 Ry :4S 004: 4S -18.369578163 Ry :4PP004: 4P* -14.372773822 Ry :4P 004: 4P -13.115017239 Ry :4DD004: 4D* -6.566614138 Ry :4D 004: 4D -6.348501263 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868892 0.000000 14883.123608 14888.992500 :RTO002: 2 39.246579 0.000000 34991.571029 35030.817609 :RTO003: 3 15.199890 0.000000 304.049939 319.249829 :RTO004: 4 321.184373 0.000000 350518.808005 350839.992378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8255672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4205176 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4959437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4228538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216626 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009330 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008569 :DIS : CHARGE DISTANCE ( 0.0022864 for atom 1 spin 1) 0.0013178 :BIG check (qbig,qrms,qtot) 0.762D-03 0.102D-02 0.132D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10349 DISTAN 0.0003992 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0008392 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9931 Expected 0.1879 Next 0.1428 All 0.9835 :INFO : Bounds 0.567D-01 0.200D+00 0.700D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.436 RED 0.993 PRED 0.188 NEXT 0.143 :INFO : DMIXM and Projections 0.567D-01 0.143D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.389D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.203D-02 ANGLE= 87.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215700 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.960 0.000 0.000 159.960 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.376 0.000 0.000 120.376 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 0.000 159.960 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.376 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 159.960000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.376000000 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 = 0.55057E+00 :EFG001: EFG = 0.79242 *10**21 V / m**2 V20 TOT/SRF= 0.68626 -0.03511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39621 0.00000 0.00000 -0.39621 0.00000 0.00000 0.00000 -0.39621 0.00000 0.00000 -0.39621 0.00000 0.00000 0.00000 0.79242 0.00000 0.00000 0.79242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34422E+00 :EFG002: EFG = -1.86075 *10**21 V / m**2 V20 TOT/SRF= -1.61145 -0.02145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93037 0.00000 0.00000 0.93037 0.00000 0.00000 0.00000 0.93037 0.00000 0.00000 0.93037 0.00000 0.00000 0.00000 -1.86075 0.00000 0.00000 -1.86075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63972E+00 :EFG003: EFG = 1.08412 *10**21 V / m**2 V20 TOT/SRF= 0.93887 -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 -0.54206 0.00000 0.00000 -0.54206 0.00000 0.00000 0.00000 -0.54206 0.00000 0.00000 -0.54206 0.00000 0.00000 0.00000 1.08412 0.00000 0.00000 1.08412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90358E-01 :EFG004: EFG = 3.51855 *10**21 V / m**2 V20 TOT/SRF= 3.04715 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75927 0.00000 0.00000 -1.75927 0.00000 0.00000 0.00000 -1.75927 0.00000 0.00000 -1.75927 0.00000 0.00000 0.00000 3.51855 0.00000 0.00000 3.51855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.951 0.000 0.000 742.951 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 881.291 0.000 0.000 881.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655812E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655812E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215866E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215866E-02 :DEN : DENSITY INTEGRALS = -19163.470092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19884 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63541 0.19884 -0.83425 v5,v5c,v5x -1.05190 -0.29166 -0.76024 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33444 0.96921 -0.63477 v5,v5c,v5x 0.33444 0.96921 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482210 -3.3482210 -3.3441192 -3.3441192 -3.3382173 :EIG00006: -3.3373461 -1.9687142 -1.9684718 -1.9679296 -1.9679296 :EIG00011: -1.9678722 -1.9678722 -1.9677211 -1.9677012 -1.9669011 :EIG00016: -1.9668554 -1.7307758 -1.7141076 -0.7936771 -0.6955351 :EIG00021: -0.5445954 -0.5445954 -0.5182355 -0.5095353 -0.5095353 :EIG00026: -0.4251911 -0.2546223 -0.1730636 0.2470615 0.2821945 :EIG00031: 0.2867471 0.3045194 0.3045194 0.3372485 0.3372485 :EIG00036: 0.3427977 0.3917304 0.4128089 0.4128089 0.4142310 :EIG00041: 0.4142310 0.4894879 0.5269203 0.5287885 0.5553142 :EIG00046: 0.5553142 0.5694038 0.6799002 0.7539892 0.7539892 :EIG00051: 0.7581996 0.7837923 0.8340952 0.8353318 0.8365380 :EIG00056: 0.8488234 0.8488234 0.8577766 0.8577766 0.8596235 :EIG00061: 0.8627686 0.8675438 0.8675438 0.8748916 0.8834814 :EIG00066: 0.8834814 0.9006801 0.9365743 0.9636187 0.9933813 :EIG00071: 1.0112085 1.0594354 1.0801821 1.0869550 1.0869550 :EIG00076: 1.1079509 1.1079509 1.1831370 1.2509056 1.2509056 :EIG00081: 1.2675639 1.3573206 1.4377204 1.4617231 1.4617231 :EIG00086: 1.5262385 1.5313965 1.5702333 1.5761319 1.5761319 :EIG00091: 1.6789792 1.6789792 1.6920160 1.7607158 1.8687277 :EIG00096: 1.9083637 1.9083637 1.9483027 1.9675332 1.9675332 :EIG00101: 1.9687701 1.9910682 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369341 0.422020 2.00000000 :BAN00039: 39 0.378244 0.439059 2.00000000 :BAN00040: 40 0.401865 0.440787 2.00000000 :BAN00041: 41 0.414231 0.457589 2.00000000 :BAN00042: 42 0.440016 0.493872 2.00000000 :BAN00043: 43 0.450929 0.526923 2.00000000 :BAN00044: 44 0.460263 0.546468 1.98150732 :BAN00045: 45 0.493712 0.556884 1.93433841 :BAN00046: 46 0.495891 0.556884 1.90523092 :BAN00047: 47 0.514071 0.657411 0.09566254 :BAN00048: 48 0.517292 0.681751 0.08326081 :BAN00049: 49 0.592771 0.753989 0.00000000 :BAN00050: 50 0.593240 0.753989 0.00000000 :BAN00051: 51 0.743538 0.836001 0.00000000 :BAN00052: 52 0.783792 0.837377 0.00000000 :BAN00053: 53 0.822667 0.842728 0.00000000 Energy to separate low and high energystates: 0.16755 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03998 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63192 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1954 0.0261 2.1183 4.3054 0.0000 1.3004 1.2745 1.1682 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2229 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: 0.3077 0.3808 0.3614 0.3957 6.1229 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.859370 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602610.0175 0.0102 0.5396 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5897 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.787365 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4958 0.0451 0.0128 1.4812 3.0146 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6974 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3252 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212182 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498446 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1627 1.6795 3.3656 0.0000 0.0459 0.0504 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 -1.7064 4.7714 -0.5223 0.0198 -0.5692 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3640 0.3257 0.1565 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.484395 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844871481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244232945 Ry :2S 001: 2S -59.167769502 Ry :2PP001: 2P* -50.870051930 Ry :2P 001: 2P -49.952623283 Ry :3S 001: 3S -5.837036608 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.826 0.000 0.000 -582.826 :1S 002: 1S -860.072698984 Ry :2S 002: 2S -108.205077926 Ry :2PP002: 2P* -96.561639843 Ry :2P 002: 2P -93.874354558 Ry :3S 002: 3S -12.961888619 Ry :3PP002: 3P* -9.050847310 Ry :3P 002: 3P -8.681795740 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544539039 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.501 0.000 0.000 -760.501 :1S 004: 1S -2844.674808969 Ry :2S 004: 2S -451.658960062 Ry :2PP004: 2P* -425.873271620 Ry :2P 004: 2P -395.507917553 Ry :3S 004: 3S -95.663740563 Ry :3PP004: 3P* -84.797784489 Ry :3P 004: 3P -78.879295812 Ry :3DD004: 3D* -59.857467191 Ry :3D 004: 3D -58.591307339 Ry :4S 004: 4S -18.369650466 Ry :4PP004: 4P* -14.372845730 Ry :4P 004: 4P -13.115088543 Ry :4DD004: 4D* -6.566684251 Ry :4D 004: 4D -6.348571169 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868653 0.000000 14883.124517 14888.993170 :RTO002: 2 39.245904 0.000000 34991.571212 35030.817116 :RTO003: 3 15.200163 0.000000 304.049932 319.250095 :RTO004: 4 321.184613 0.000000 350518.809811 350839.994424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8254811 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4207741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4959345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215700 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006519 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008382 :DIS : CHARGE DISTANCE ( 0.0023881 for atom 1 spin 1) 0.0012874 :BIG check (qbig,qrms,qtot) 0.796D-03 0.103D-02 0.129D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10432 DISTAN 0.0003803 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0008490 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9827 Expected 0.1428 Next 0.1591 All 1.0093 :INFO : Bounds 0.562D-01 0.200D+00 0.629D+00 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.730 RED 0.983 PRED 0.143 NEXT 0.159 :INFO : DMIXM and Projections 0.562D-01 0.159D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.391D-03 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.372D-02 |PRATT|= 0.204D-02 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214621 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.125 0.000 0.000 160.125 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.790 0.000 0.000 120.790 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.125 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.790 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.790000000 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 = 0.55066E+00 :EFG001: EFG = 0.79781 *10**21 V / m**2 V20 TOT/SRF= 0.69093 -0.03514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39891 0.00000 0.00000 -0.39891 0.00000 0.00000 0.00000 -0.39891 0.00000 0.00000 -0.39891 0.00000 0.00000 0.00000 0.79781 0.00000 0.00000 0.79781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.85705 *10**21 V / m**2 V20 TOT/SRF= -1.60825 -0.02145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92852 0.00000 0.00000 0.92852 0.00000 0.00000 0.00000 0.92852 0.00000 0.00000 0.92852 0.00000 0.00000 0.00000 -1.85705 0.00000 0.00000 -1.85705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08837 *10**21 V / m**2 V20 TOT/SRF= 0.94256 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54419 0.00000 0.00000 -0.54419 0.00000 0.00000 0.00000 -0.54419 0.00000 0.00000 -0.54419 0.00000 0.00000 0.00000 1.08837 0.00000 0.00000 1.08837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90305E-01 :EFG004: EFG = 3.52641 *10**21 V / m**2 V20 TOT/SRF= 3.05396 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76320 0.00000 0.00000 -1.76320 0.00000 0.00000 0.00000 -1.76320 0.00000 0.00000 -1.76320 0.00000 0.00000 0.00000 3.52641 0.00000 0.00000 3.52641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.254 0.000 0.000 742.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.669 0.000 0.000 885.669 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656035E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656035E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215028E-02 :DEN : DENSITY INTEGRALS = -19163.439432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19872 -0.29165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63553 0.19872 -0.83425 v5,v5c,v5x -1.05189 -0.29165 -0.76024 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96927 -0.63478 v5,v5c,v5x 0.33449 0.96927 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482294 -3.3482294 -3.3441279 -3.3441279 -3.3382425 :EIG00006: -3.3373715 -1.9686357 -1.9683934 -1.9678521 -1.9678521 :EIG00011: -1.9677947 -1.9677947 -1.9676426 -1.9676227 -1.9668237 :EIG00016: -1.9667780 -1.7309199 -1.7142507 -0.7938242 -0.6957091 :EIG00021: -0.5447183 -0.5447183 -0.5183469 -0.5096563 -0.5096563 :EIG00026: -0.4253112 -0.2545606 -0.1729853 0.2469946 0.2822490 :EIG00031: 0.2866086 0.3043841 0.3043841 0.3372736 0.3372736 :EIG00036: 0.3427877 0.3917535 0.4128565 0.4128565 0.4140847 :EIG00041: 0.4140847 0.4894969 0.5269262 0.5288048 0.5553370 :EIG00046: 0.5553370 0.5694097 0.6799058 0.7540178 0.7540178 :EIG00051: 0.7581572 0.7837029 0.8341160 0.8351220 0.8365432 :EIG00056: 0.8486196 0.8486196 0.8575901 0.8575901 0.8594370 :EIG00061: 0.8626206 0.8673410 0.8673410 0.8746984 0.8832655 :EIG00066: 0.8832655 0.9006096 0.9364115 0.9635329 0.9932788 :EIG00071: 1.0111149 1.0594188 1.0801480 1.0869417 1.0869417 :EIG00076: 1.1078925 1.1078925 1.1831147 1.2508805 1.2508805 :EIG00081: 1.2675119 1.3573317 1.4377695 1.4617202 1.4617202 :EIG00086: 1.5262889 1.5313828 1.5703005 1.5761486 1.5761486 :EIG00091: 1.6789404 1.6789404 1.6920577 1.7607253 1.8687353 :EIG00096: 1.9083831 1.9083831 1.9482864 1.9675415 1.9675415 :EIG00101: 1.9687501 1.9910065 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369354 0.421913 2.00000000 :BAN00039: 39 0.378183 0.439076 2.00000000 :BAN00040: 40 0.401718 0.440809 2.00000000 :BAN00041: 41 0.414085 0.457604 2.00000000 :BAN00042: 42 0.440035 0.493877 2.00000000 :BAN00043: 43 0.450946 0.526929 2.00000000 :BAN00044: 44 0.460278 0.546479 1.98152016 :BAN00045: 45 0.493719 0.556904 1.93435128 :BAN00046: 46 0.495901 0.556904 1.90524859 :BAN00047: 47 0.514096 0.657431 0.09564794 :BAN00048: 48 0.517306 0.681758 0.08323204 :BAN00049: 49 0.592777 0.754018 0.00000000 :BAN00050: 50 0.593247 0.754018 0.00000000 :BAN00051: 51 0.743559 0.835824 0.00000000 :BAN00052: 52 0.783703 0.837177 0.00000000 :BAN00053: 53 0.822532 0.842533 0.00000000 Energy to separate low and high energystates: 0.16760 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63194 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1957 0.0261 2.1183 4.3053 0.0000 1.3005 1.2745 1.1682 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2228 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: 0.3077 0.3808 0.3614 0.3957 6.1233 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.854843 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602410.0175 0.0102 0.5395 1.0628 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3910 1.5895 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.784819 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4960 0.0451 0.0128 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-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 4.3254 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210570 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3838 0.1627 1.6796 3.3656 0.0000 0.0459 0.0504 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3277 0.3640 0.3257 0.1566 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.487568 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846828305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244338298 Ry :2S 001: 2S -59.167849779 Ry :2PP001: 2P* -50.870136156 Ry :2P 001: 2P -49.952707144 Ry :3S 001: 3S -5.837055227 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.336 0.000 0.000 -582.336 :1S 002: 1S -860.072635343 Ry :2S 002: 2S -108.205008701 Ry :2PP002: 2P* -96.561571511 Ry :2P 002: 2P -93.874286110 Ry :3S 002: 3S -12.961811776 Ry :3PP002: 3P* -9.050770378 Ry :3P 002: 3P -8.681718665 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544846823 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.140 0.000 0.000 -764.140 :1S 004: 1S -2844.675144566 Ry :2S 004: 2S -451.659297113 Ry :2PP004: 2P* -425.873608589 Ry :2P 004: 2P -395.508254562 Ry :3S 004: 3S -95.664071171 Ry :3PP004: 3P* -84.798115573 Ry :3P 004: 3P -78.879626016 Ry :3DD004: 3D* -59.857799163 Ry :3D 004: 3D -58.591639080 Ry :4S 004: 4S -18.369932362 Ry :4PP004: 4P* -14.373124026 Ry :4P 004: 4P -13.115362352 Ry :4DD004: 4D* -6.566947803 Ry :4D 004: 4D -6.348833141 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868524 0.000000 14883.126188 14888.994712 :RTO002: 2 39.244961 0.000000 34991.571385 35030.816346 :RTO003: 3 15.200686 0.000000 304.050076 319.250763 :RTO004: 4 321.191412 0.000000 350518.815802 350840.007214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8252524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210650 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214621 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002996 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005632 :DIS : CHARGE DISTANCE ( 0.0027757 for atom 1 spin 1) 0.0012617 :BIG check (qbig,qrms,qtot) 0.925D-03 0.112D-02 0.126D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10406 DISTAN 0.0004325 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0009459 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 1.1257 Expected 0.1591 Next 0.2340 All 1.1150 :INFO : Bounds 0.504D-01 0.200D+00 0.427D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.738 RED 1.126 PRED 0.159 NEXT 0.234 :INFO : DMIXM and Projections 0.504D-01 0.234D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.400D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.204D-02 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214928 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.918 0.000 0.000 159.918 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 0.000 159.918 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 159.918000000 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 -------- --------- :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 = 0.55060E+00 :EFG001: EFG = 0.80828 *10**21 V / m**2 V20 TOT/SRF= 0.69999 -0.03511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40414 0.00000 0.00000 -0.40414 0.00000 0.00000 0.00000 -0.40414 0.00000 0.00000 -0.40414 0.00000 0.00000 0.00000 0.80828 0.00000 0.00000 0.80828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.85482 *10**21 V / m**2 V20 TOT/SRF= -1.60632 -0.02145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92741 0.00000 0.00000 0.92741 0.00000 0.00000 0.00000 0.92741 0.00000 0.00000 0.92741 0.00000 0.00000 0.00000 -1.85482 0.00000 0.00000 -1.85482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.08603 *10**21 V / m**2 V20 TOT/SRF= 0.94053 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54302 0.00000 0.00000 -0.54302 0.00000 0.00000 0.00000 -0.54302 0.00000 0.00000 -0.54302 0.00000 0.00000 0.00000 1.08603 0.00000 0.00000 1.08603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90347E-01 :EFG004: EFG = 3.52083 *10**21 V / m**2 V20 TOT/SRF= 3.04913 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76042 0.00000 0.00000 -1.76042 0.00000 0.00000 0.00000 -1.76042 0.00000 0.00000 -1.76042 0.00000 0.00000 0.00000 3.52083 0.00000 0.00000 3.52083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.526 0.000 0.000 742.526 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.464 0.000 0.000 882.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214584E-02 :DEN : DENSITY INTEGRALS = -19163.444922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19881 -0.29171 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63544 0.19881 -0.83425 v5,v5c,v5x -1.05192 -0.29171 -0.76021 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96928 -0.63479 v5,v5c,v5x 0.33449 0.96928 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482542 -3.3482542 -3.3441505 -3.3441505 -3.3382852 :EIG00006: -3.3374136 -1.9686841 -1.9684417 -1.9679026 -1.9679026 :EIG00011: -1.9678452 -1.9678452 -1.9676906 -1.9676707 -1.9668751 :EIG00016: -1.9668294 -1.7308747 -1.7142073 -0.7937473 -0.6956124 :EIG00021: -0.5446705 -0.5446705 -0.5183093 -0.5096115 -0.5096115 :EIG00026: -0.4252633 -0.2545985 -0.1730274 0.2470362 0.2822155 :EIG00031: 0.2866904 0.3044582 0.3044582 0.3372416 0.3372416 :EIG00036: 0.3427859 0.3917192 0.4128165 0.4128165 0.4141596 :EIG00041: 0.4141596 0.4894507 0.5268948 0.5287674 0.5552992 :EIG00046: 0.5552992 0.5693801 0.6799051 0.7539896 0.7539896 :EIG00051: 0.7581639 0.7837235 0.8340926 0.8351766 0.8365362 :EIG00056: 0.8486673 0.8486673 0.8576301 0.8576301 0.8594766 :EIG00061: 0.8626484 0.8673836 0.8673836 0.8747423 0.8833149 :EIG00066: 0.8833149 0.9006447 0.9364416 0.9635662 0.9932983 :EIG00071: 1.0111571 1.0594141 1.0801709 1.0869467 1.0869467 :EIG00076: 1.1079138 1.1079138 1.1831380 1.2508889 1.2508889 :EIG00081: 1.2675305 1.3573302 1.4377536 1.4617211 1.4617211 :EIG00086: 1.5262608 1.5313967 1.5702700 1.5761379 1.5761379 :EIG00091: 1.6789651 1.6789651 1.6920245 1.7607201 1.8687331 :EIG00096: 1.9083719 1.9083719 1.9482970 1.9675457 1.9675457 :EIG00101: 1.9687592 1.9910343 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369338 0.421993 2.00000000 :BAN00039: 39 0.378210 0.439037 2.00000000 :BAN00040: 40 0.401796 0.440769 2.00000000 :BAN00041: 41 0.414160 0.457568 2.00000000 :BAN00042: 42 0.439998 0.493832 2.00000000 :BAN00043: 43 0.450917 0.526898 2.00000000 :BAN00044: 44 0.460269 0.546450 1.98152436 :BAN00045: 45 0.493685 0.556869 1.93437111 :BAN00046: 46 0.495865 0.556869 1.90525784 :BAN00047: 47 0.514067 0.657407 0.09563435 :BAN00048: 48 0.517271 0.681754 0.08320409 :BAN00049: 49 0.592742 0.753990 0.00000000 :BAN00050: 50 0.593212 0.753990 0.00000000 :BAN00051: 51 0.743533 0.835867 0.00000000 :BAN00052: 52 0.783724 0.837227 0.00000000 :BAN00053: 53 0.822561 0.842581 0.00000000 Energy to separate low and high energystates: 0.16757 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.03997 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.047355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4237 6.1959 0.0261 2.1183 4.3053 0.0000 1.3005 1.2745 1.1682 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2228 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: 0.3077 0.3808 0.3614 0.3957 6.1234 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.848261 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602410.0175 0.0102 0.5395 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1960 0.0129 -0.3711 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5895 0.3953 0.0566 0.4674 0.0099 0.4767 :VZZ002: EFG INSIDE SPHERE 2 = -1.784615 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4959 0.0451 0.0128 1.4812 3.0147 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6975 0.1706 -0.5860 0.0298 -0.6591 0.0089 -0.6935 Q-s-hi E-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 4.3253 0.3054 0.0153 0.3522 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211449 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498550 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3838 0.1627 1.6796 3.3656 0.0000 0.0459 0.0504 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 -1.7065 4.7714 -0.5224 0.0198 -0.5693 0.0061 -0.5938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2737 0.3278 0.3640 0.3257 0.1566 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.485855 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847210337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244216741 Ry :2S 001: 2S -59.167802033 Ry :2PP001: 2P* -50.870078568 Ry :2P 001: 2P -49.952650436 Ry :3S 001: 3S -5.837086449 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.365 0.000 0.000 -582.365 :1S 002: 1S -860.072675087 Ry :2S 002: 2S -108.205052318 Ry :2PP002: 2P* -96.561614432 Ry :2P 002: 2P -93.874329120 Ry :3S 002: 3S -12.961861618 Ry :3PP002: 3P* -9.050820196 Ry :3P 002: 3P -8.681768561 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544713081 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.317 0.000 0.000 -761.317 :1S 004: 1S -2844.675054925 Ry :2S 004: 2S -451.659217255 Ry :2PP004: 2P* -425.873526708 Ry :2P 004: 2P -395.508173401 Ry :3S 004: 3S -95.664008012 Ry :3PP004: 3P* -84.798051587 Ry :3P 004: 3P -78.879562847 Ry :3DD004: 3D* -59.857733796 Ry :3D 004: 3D -58.591574006 Ry :4S 004: 4S -18.369882708 Ry :4PP004: 4P* -14.373074488 Ry :4P 004: 4P -13.115313147 Ry :4DD004: 4D* -6.566899006 Ry :4D 004: 4D -6.348784447 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868744 0.000000 14883.124016 14888.992760 :RTO002: 2 39.245722 0.000000 34991.571295 35030.817017 :RTO003: 3 15.200496 0.000000 304.050039 319.250535 :RTO004: 4 321.191420 0.000000 350518.812975 350840.004395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8252980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4208946 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214928 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005752 :DIS : CHARGE DISTANCE ( 0.0028543 for atom 1 spin 1) 0.0013069 :BIG check (qbig,qrms,qtot) 0.951D-03 0.114D-02 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10421 DISTAN 0.0004356 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0008965 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9780 Expected 0.2340 Next 0.1294 All 0.9501 :INFO : Bounds 0.530D-01 0.200D+00 0.773D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 0.978 PRED 0.234 NEXT 0.129 :INFO : DMIXM and Projections 0.530D-01 0.129D+00 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.420D-03 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.331D-02 |PRATT|= 0.204D-02 ANGLE= 87.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.161 0.000 0.000 160.161 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.147 0.000 0.000 121.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.161 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.147000000 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 = 0.55066E+00 :EFG001: EFG = 0.79315 *10**21 V / m**2 V20 TOT/SRF= 0.68688 -0.03518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39657 0.00000 0.00000 -0.39657 0.00000 0.00000 0.00000 -0.39657 0.00000 0.00000 -0.39657 0.00000 0.00000 0.00000 0.79315 0.00000 0.00000 0.79315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86009 *10**21 V / m**2 V20 TOT/SRF= -1.61089 -0.02146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93005 0.00000 0.00000 0.93005 0.00000 0.00000 0.00000 0.93005 0.00000 0.00000 0.93005 0.00000 0.00000 0.00000 -1.86009 0.00000 0.00000 -1.86009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08902 *10**21 V / m**2 V20 TOT/SRF= 0.94312 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54451 0.00000 0.00000 -0.54451 0.00000 0.00000 0.00000 -0.54451 0.00000 0.00000 -0.54451 0.00000 0.00000 0.00000 1.08902 0.00000 0.00000 1.08902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90303E-01 :EFG004: EFG = 3.52966 *10**21 V / m**2 V20 TOT/SRF= 3.05678 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76483 0.00000 0.00000 -1.76483 0.00000 0.00000 0.00000 -1.76483 0.00000 0.00000 -1.76483 0.00000 0.00000 0.00000 3.52966 0.00000 0.00000 3.52966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.526 0.000 0.000 742.526 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.271 0.000 0.000 886.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548967E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655979E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655979E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215214E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215214E-02 :DEN : DENSITY INTEGRALS = -19163.433638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19869 -0.29166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63557 0.19869 -0.83426 v5,v5c,v5x -1.05192 -0.29166 -0.76026 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96928 -0.63478 v5,v5c,v5x 0.33450 0.96928 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482328 -3.3482328 -3.3441292 -3.3441292 -3.3382414 :EIG00006: -3.3373699 -1.9686335 -1.9683911 -1.9678474 -1.9678474 :EIG00011: -1.9677900 -1.9677900 -1.9676406 -1.9676207 -1.9668182 :EIG00016: -1.9667725 -1.7309384 -1.7142694 -0.7938365 -0.6957212 :EIG00021: -0.5447319 -0.5447319 -0.5183601 -0.5096704 -0.5096704 :EIG00026: -0.4253224 -0.2545529 -0.1729735 0.2469923 0.2822596 :EIG00031: 0.2865997 0.3043751 0.3043751 0.3372797 0.3372797 :EIG00036: 0.3427882 0.3917531 0.4128640 0.4128640 0.4140751 :EIG00041: 0.4140751 0.4895037 0.5269232 0.5288137 0.5553404 :EIG00046: 0.5553404 0.5694074 0.6799122 0.7540247 0.7540247 :EIG00051: 0.7581546 0.7836935 0.8341167 0.8350962 0.8365463 :EIG00056: 0.8485932 0.8485932 0.8575645 0.8575645 0.8594118 :EIG00061: 0.8625992 0.8673124 0.8673124 0.8746730 0.8832368 :EIG00066: 0.8832368 0.9006049 0.9363918 0.9635276 0.9932701 :EIG00071: 1.0111083 1.0594221 1.0801485 1.0869435 1.0869435 :EIG00076: 1.1078885 1.1078885 1.1831165 1.2508825 1.2508825 :EIG00081: 1.2675129 1.3573321 1.4377788 1.4617251 1.4617251 :EIG00086: 1.5262944 1.5313891 1.5703101 1.5761544 1.5761544 :EIG00091: 1.6789429 1.6789429 1.6920644 1.7607313 1.8687422 :EIG00096: 1.9083889 1.9083889 1.9482908 1.9675481 1.9675481 :EIG00101: 1.9687532 1.9910014 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369359 0.421902 2.00000000 :BAN00039: 39 0.378180 0.439081 2.00000000 :BAN00040: 40 0.401708 0.440813 2.00000000 :BAN00041: 41 0.414075 0.457605 2.00000000 :BAN00042: 42 0.440037 0.493883 2.00000000 :BAN00043: 43 0.450952 0.526926 2.00000000 :BAN00044: 44 0.460285 0.546488 1.98151616 :BAN00045: 45 0.493718 0.556908 1.93435969 :BAN00046: 46 0.495904 0.556908 1.90523684 :BAN00047: 47 0.514098 0.657437 0.09565243 :BAN00048: 48 0.517308 0.681763 0.08323487 :BAN00049: 49 0.592777 0.754025 0.00000000 :BAN00050: 50 0.593247 0.754025 0.00000000 :BAN00051: 51 0.743565 0.835801 0.00000000 :BAN00052: 52 0.783693 0.837151 0.00000000 :BAN00053: 53 0.822515 0.842508 0.00000000 Energy to separate low and high energystates: 0.16761 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63194 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4236 6.1958 0.0261 2.1183 4.3053 0.0000 1.3005 1.2745 1.1682 2.4526 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2228 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: 0.3077 0.3808 0.3614 0.3957 6.1234 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.856147 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602310.0175 0.0102 0.5395 1.0628 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5895 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.783956 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421086 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-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 0.3053 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210228 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3838 0.1627 1.6796 3.3656 0.0000 0.0459 0.0504 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3277 0.3640 0.3257 0.1566 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.488617 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846992042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244474001 Ry :2S 001: 2S -59.167916738 Ry :2PP001: 2P* -50.870212010 Ry :2P 001: 2P -49.952782206 Ry :3S 001: 3S -5.837060099 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.533 0.000 0.000 -582.533 :1S 002: 1S -860.072643780 Ry :2S 002: 2S -108.205012497 Ry :2PP002: 2P* -96.561576075 Ry :2P 002: 2P -93.874290573 Ry :3S 002: 3S -12.961808673 Ry :3PP002: 3P* -9.050767210 Ry :3P 002: 3P -8.681715375 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544860391 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.736 0.000 0.000 -764.736 :1S 004: 1S -2844.675189105 Ry :2S 004: 2S -451.659341695 Ry :2PP004: 2P* -425.873653184 Ry :2P 004: 2P -395.508299153 Ry :3S 004: 3S -95.664114755 Ry :3PP004: 3P* -84.798159224 Ry :3P 004: 3P -78.879669556 Ry :3DD004: 3D* -59.857842943 Ry :3D 004: 3D -58.591682828 Ry :4S 004: 4S -18.369970478 Ry :4PP004: 4P* -14.373161745 Ry :4P 004: 4P -13.115399580 Ry :4DD004: 4D* -6.566983814 Ry :4D 004: 4D -6.348868966 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868492 0.000000 14883.127923 14888.996415 :RTO002: 2 39.245039 0.000000 34991.571551 35030.816590 :RTO003: 3 15.200720 0.000000 304.050069 319.250789 :RTO004: 4 321.192741 0.000000 350518.816814 350840.009555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4140594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8252213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027295 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002601 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004967 :DIS : CHARGE DISTANCE ( 0.0027295 for atom 1 spin 1) 0.0012252 :BIG check (qbig,qrms,qtot) 0.910D-03 0.110D-02 0.123D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10442 DISTAN 0.0004471 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0008949 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 1.0124 Expected 0.1294 Next 0.1279 All 0.9994 :INFO : Bounds 0.530D-01 0.200D+00 0.782D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.640 RED 1.012 PRED 0.129 NEXT 0.128 :INFO : DMIXM and Projections 0.530D-01 0.128D+00 :DIRP : |BROYD|= 0.599D-03 |PRATT|= 0.426D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.204D-02 ANGLE= 101.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.993 0.000 0.000 159.993 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.535 0.000 0.000 121.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.993 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.535000000 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 = 0.55066E+00 :EFG001: EFG = 0.79053 *10**21 V / m**2 V20 TOT/SRF= 0.68462 -0.03521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39526 0.00000 0.00000 -0.39526 0.00000 0.00000 0.00000 -0.39526 0.00000 0.00000 -0.39526 0.00000 0.00000 0.00000 0.79053 0.00000 0.00000 0.79053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86169 *10**21 V / m**2 V20 TOT/SRF= -1.61227 -0.02147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93085 0.00000 0.00000 0.93085 0.00000 0.00000 0.00000 0.93085 0.00000 0.00000 0.93085 0.00000 0.00000 0.00000 -1.86169 0.00000 0.00000 -1.86169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08991 *10**21 V / m**2 V20 TOT/SRF= 0.94389 -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 -0.54496 0.00000 0.00000 -0.54496 0.00000 0.00000 0.00000 -0.54496 0.00000 0.00000 -0.54496 0.00000 0.00000 0.00000 1.08991 0.00000 0.00000 1.08991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90310E-01 :EFG004: EFG = 3.53288 *10**21 V / m**2 V20 TOT/SRF= 3.05957 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76644 0.00000 0.00000 -1.76644 0.00000 0.00000 0.00000 -1.76644 0.00000 0.00000 -1.76644 0.00000 0.00000 0.00000 3.53288 0.00000 0.00000 3.53288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.670 0.000 0.000 742.670 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 886.171 0.000 0.000 886.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656002E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215294E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215294E-02 :DEN : DENSITY INTEGRALS = -19163.430441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19869 -0.29168 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63557 0.19869 -0.83426 v5,v5c,v5x -1.05195 -0.29168 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96929 -0.63478 v5,v5c,v5x 0.33451 0.96929 -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)= -3.3500 E(BOTTOM)= -3.385 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3482516 -3.3482516 -3.3441481 -3.3441481 -3.3382596 :EIG00006: -3.3373881 -1.9686454 -1.9684030 -1.9678576 -1.9678576 :EIG00011: -1.9678003 -1.9678003 -1.9676526 -1.9676327 -1.9668279 :EIG00016: -1.9667822 -1.7309385 -1.7142701 -0.7938269 -0.6957074 :EIG00021: -0.5447293 -0.5447293 -0.5183589 -0.5096686 -0.5096686 :EIG00026: -0.4253179 -0.2545552 -0.1729748 0.2469990 0.2822584 :EIG00031: 0.2866111 0.3043865 0.3043865 0.3372749 0.3372749 :EIG00036: 0.3427863 0.3917405 0.4128591 0.4128591 0.4140859 :EIG00041: 0.4140859 0.4894945 0.5269076 0.5288082 0.5553307 :EIG00046: 0.5553307 0.5693922 0.6799157 0.7540201 0.7540201 :EIG00051: 0.7581548 0.7836941 0.8341090 0.8350952 0.8365479 :EIG00056: 0.8485902 0.8485902 0.8575608 0.8575608 0.8594084 :EIG00061: 0.8625948 0.8673077 0.8673077 0.8746700 0.8832329 :EIG00066: 0.8832329 0.9006098 0.9363891 0.9635325 0.9932710 :EIG00071: 1.0111135 1.0594243 1.0801535 1.0869463 1.0869463 :EIG00076: 1.1078916 1.1078916 1.1831223 1.2508861 1.2508861 :EIG00081: 1.2675184 1.3573316 1.4377804 1.4617292 1.4617292 :EIG00086: 1.5262901 1.5313967 1.5703097 1.5761558 1.5761558 :EIG00091: 1.6789499 1.6789499 1.6920630 1.7607342 1.8687466 :EIG00096: 1.9083910 1.9083910 1.9482960 1.9675529 1.9675529 :EIG00101: 1.9687581 1.9910041 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369357 0.421912 2.00000000 :BAN00039: 39 0.378183 0.439072 2.00000000 :BAN00040: 40 0.401719 0.440803 2.00000000 :BAN00041: 41 0.414086 0.457592 2.00000000 :BAN00042: 42 0.440028 0.493874 2.00000000 :BAN00043: 43 0.450946 0.526910 2.00000000 :BAN00044: 44 0.460287 0.546484 1.98151405 :BAN00045: 45 0.493704 0.556898 1.93437256 :BAN00046: 46 0.495893 0.556898 1.90522944 :BAN00047: 47 0.514089 0.657433 0.09565406 :BAN00048: 48 0.517298 0.681765 0.08322988 :BAN00049: 49 0.592764 0.754020 0.00000000 :BAN00050: 50 0.593234 0.754020 0.00000000 :BAN00051: 51 0.743560 0.835800 0.00000000 :BAN00052: 52 0.783694 0.837150 0.00000000 :BAN00053: 53 0.822512 0.842506 0.00000000 Energy to separate low and high energystates: 0.16761 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.047393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4236 6.1959 0.0261 2.1183 4.3053 0.0000 1.3005 1.2746 1.1682 2.4526 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0623 -3.3051 0.0724 -0.2228 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: 0.3077 0.3808 0.3614 0.3957 6.1235 0.4807 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.855917 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602310.0175 0.0102 0.5395 1.0628 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1127 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3910 1.5894 0.3953 0.0566 0.4674 0.0099 0.4768 :VZZ002: EFG INSIDE SPHERE 2 = -1.783076 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4960 0.0451 0.0128 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-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 4.3254 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210103 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498604 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3838 0.1627 1.6796 3.3656 0.0000 0.0459 0.0504 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2737 0.3277 0.3640 0.3257 0.1566 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.489333 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847401932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.244599779 Ry :2S 001: 2S -59.167989514 Ry :2PP001: 2P* -50.870291738 Ry :2P 001: 2P -49.952861314 Ry :3S 001: 3S -5.837079632 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.635 0.000 0.000 -582.635 :1S 002: 1S -860.072665641 Ry :2S 002: 2S -108.205030449 Ry :2PP002: 2P* -96.561594686 Ry :2P 002: 2P -93.874309098 Ry :3S 002: 3S -12.961820113 Ry :3PP002: 3P* -9.050778586 Ry :3P 002: 3P -8.681726632 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544838601 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.707 0.000 0.000 -764.707 :1S 004: 1S -2844.675191261 Ry :2S 004: 2S -451.659345526 Ry :2PP004: 2P* -425.873656679 Ry :2P 004: 2P -395.508302767 Ry :3S 004: 3S -95.664121007 Ry :3PP004: 3P* -84.798165362 Ry :3P 004: 3P -78.879675793 Ry :3DD004: 3D* -59.857848900 Ry :3D 004: 3D -58.591688823 Ry :4S 004: 4S -18.369977426 Ry :4PP004: 4P* -14.373168606 Ry :4P 004: 4P -13.115406365 Ry :4DD004: 4D* -6.566990296 Ry :4D 004: 4D -6.348875410 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868489 0.000000 14883.129358 14888.997848 :RTO002: 2 39.245279 0.000000 34991.571726 35030.817005 :RTO003: 3 15.200695 0.000000 304.050056 319.250751 :RTO004: 4 321.193347 0.000000 350518.816846 350840.010193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8252013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210596 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002720 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004646 :DIS : CHARGE DISTANCE ( 0.0028105 for atom 1 spin 1) 0.0012403 :BIG check (qbig,qrms,qtot) 0.937D-03 0.113D-02 0.124D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10465 DISTAN 0.0004575 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0009212 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0263 Expected 0.1279 Next 0.5240 All 1.0291 :INFO : Bounds 0.515D-01 0.200D+00 0.191D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.730 RED 1.026 PRED 0.128 NEXT 0.524 :INFO : DMIXM and Projections 0.515D-01 0.524D+00 :DIRP : |BROYD|= 0.779D-02 |PRATT|= 0.432D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.219D-01 |PRATT|= 0.204D-02 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4200706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217227 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4977231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.035 0.000 0.000 160.035 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.464 0.000 0.000 121.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.035 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.035000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.464000000 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 = 0.55078E+00 :EFG001: EFG = 0.78770 *10**21 V / m**2 V20 TOT/SRF= 0.68217 -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 -0.39385 0.00000 0.00000 -0.39385 0.00000 0.00000 0.00000 -0.39385 0.00000 0.00000 -0.39385 0.00000 0.00000 0.00000 0.78770 0.00000 0.00000 0.78770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85365 *10**21 V / m**2 V20 TOT/SRF= -1.60531 -0.02131 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92683 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 0.92683 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 -1.85365 0.00000 0.00000 -1.85365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63930E+00 :EFG003: EFG = 1.07597 *10**21 V / m**2 V20 TOT/SRF= 0.93182 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53799 0.00000 0.00000 -0.53799 0.00000 0.00000 0.00000 -0.53799 0.00000 0.00000 -0.53799 0.00000 0.00000 0.00000 1.07597 0.00000 0.00000 1.07597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90106E-01 :EFG004: EFG = 3.48759 *10**21 V / m**2 V20 TOT/SRF= 3.02034 0.01215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74379 0.00000 0.00000 -1.74379 0.00000 0.00000 0.00000 -1.74379 0.00000 0.00000 -1.74379 0.00000 0.00000 0.00000 3.48759 0.00000 0.00000 3.48759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.495 0.000 0.000 741.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 893.239 0.000 0.000 893.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218611E-02 :DEN : DENSITY INTEGRALS = -19163.495438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19849 -0.83421 v5,v5c,v5x -1.05132 -0.29112 -0.76020 :VZERY:v0,v0c,v0x -0.75284 0.00000 -0.75284 v5,v5c,v5x -0.75284 0.00000 -0.75284 :VZERX:v0,v0c,v0x 0.33426 0.96899 -0.63472 v5,v5c,v5x 0.33426 0.96899 -0.63472 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477928 -3.3477928 -3.3436900 -3.3436900 -3.3377688 :EIG00006: -3.3368973 -1.9684070 -1.9681646 -1.9676282 -1.9676282 :EIG00011: -1.9675708 -1.9675708 -1.9674140 -1.9673941 -1.9666023 :EIG00016: -1.9665566 -1.7309256 -1.7142469 -0.7939962 -0.6959335 :EIG00021: -0.5447906 -0.5447906 -0.5183832 -0.5097131 -0.5097131 :EIG00026: -0.4253827 -0.2544719 -0.1729179 0.2468795 0.2823274 :EIG00031: 0.2863943 0.3041884 0.3041884 0.3374443 0.3374443 :EIG00036: 0.3428778 0.3920753 0.4130204 0.4130204 0.4139271 :EIG00041: 0.4139271 0.4898135 0.5273232 0.5290239 0.5556012 :EIG00046: 0.5556012 0.5697861 0.6798660 0.7541583 0.7541583 :EIG00051: 0.7581666 0.7837056 0.8343060 0.8351774 0.8365307 :EIG00056: 0.8487125 0.8487125 0.8576939 0.8576939 0.8595346 :EIG00061: 0.8627293 0.8674651 0.8674651 0.8747934 0.8833766 :EIG00066: 0.8833766 0.9004857 0.9365261 0.9634491 0.9933153 :EIG00071: 1.0109945 1.0594364 1.0800457 1.0869024 1.0869024 :EIG00076: 1.1078418 1.1078418 1.1829771 1.2508431 1.2508431 :EIG00081: 1.2674526 1.3573190 1.4377348 1.4616661 1.4616661 :EIG00086: 1.5263774 1.5312418 1.5703068 1.5761459 1.5761459 :EIG00091: 1.6788207 1.6788207 1.6921555 1.7606849 1.8686761 :EIG00096: 1.9083587 1.9083587 1.9481853 1.9674539 1.9674539 :EIG00101: 1.9686754 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 0.369454 0.421751 2.00000000 :BAN00039: 39 0.378172 0.439354 2.00000000 :BAN00040: 40 0.401546 0.441081 2.00000000 :BAN00041: 41 0.413927 0.457931 2.00000000 :BAN00042: 42 0.440306 0.494204 2.00000000 :BAN00043: 43 0.451134 0.527326 2.00000000 :BAN00044: 44 0.460287 0.546653 1.98151322 :BAN00045: 45 0.494087 0.557157 1.93407553 :BAN00046: 46 0.496216 0.557157 1.90529825 :BAN00047: 47 0.514332 0.657569 0.09568678 :BAN00048: 48 0.517605 0.681753 0.08342622 :BAN00049: 49 0.593130 0.754158 0.00000000 :BAN00050: 50 0.593599 0.754158 0.00000000 :BAN00051: 51 0.743692 0.835886 0.00000000 :BAN00052: 52 0.783706 0.837238 0.00000000 :BAN00053: 53 0.822596 0.842601 0.00000000 Energy to separate low and high energystates: 0.16765 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2999 1.2739 1.1680 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2227 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4809 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.875142 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.602910.0175 0.0102 0.5398 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3715 9.9608 -1.9674 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5901 0.3954 0.0566 0.4677 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.801398 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 3.0150 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 -0.6978 0.1707 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-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 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.211420 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498603 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0451 0.3839 0.1627 1.6796 3.3656 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 -1.7066 4.7712 -0.5225 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2739 0.3277 0.3641 0.3257 0.1566 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.479718 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835141873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1984542121 = 26.178604122 sum_i Sigma_oo(i)*n(i)/2= 81.9490725349 *n/2= 81.9292696749 :EORB -0.695417107362 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243132086 Ry :2S 001: 2S -59.166972606 Ry :2PP001: 2P* -50.869214667 Ry :2P 001: 2P -49.951789637 Ry :3S 001: 3S -5.836591022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.485 0.000 0.000 -582.485 :1S 002: 1S -860.072270265 Ry :2S 002: 2S -108.204689603 Ry :2PP002: 2P* -96.561244612 Ry :2P 002: 2P -93.873960238 Ry :3S 002: 3S -12.961576177 Ry :3PP002: 3P* -9.050535813 Ry :3P 002: 3P -8.681485732 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544993858 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 770.651 0.000 0.000 -770.651 :1S 004: 1S -2844.675177960 Ry :2S 004: 2S -451.659243838 Ry :2PP004: 2P* -425.873572759 Ry :2P 004: 2P -395.508212493 Ry :3S 004: 3S -95.663887272 Ry :3PP004: 3P* -84.797937876 Ry :3P 004: 3P -78.879442867 Ry :3DD004: 3D* -59.857631568 Ry :3D 004: 3D -58.591469389 Ry :4S 004: 4S -18.369711866 Ry :4PP004: 4P* -14.372908292 Ry :4P 004: 4P -13.115150912 Ry :4DD004: 4D* -6.566750149 Ry :4D 004: 4D -6.348637272 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867759 0.000000 14883.115339 14888.983098 :RTO002: 2 39.240209 0.000000 34991.568831 35030.809040 :RTO003: 3 15.200476 0.000000 304.050041 319.250517 :RTO004: 4 321.177104 0.000000 350518.825524 350840.002628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4186760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213707 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4960914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4200706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217227 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4977231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014430 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002707 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0011866 :DIS : CHARGE DISTANCE ( 0.0014430 for atom 2 spin 1) 0.0008919 :BIG check (qbig,qrms,qtot) 0.481D-03 0.708D-03 0.892D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10179 DISTAN 0.0004295 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004415 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.7454 Expected 0.5240 Next 0.9330 All 0.5063 :INFO : Bounds 0.102D+00 0.200D+00 0.107D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.496 RED 0.745 PRED 0.524 NEXT 0.933 :INFO : DMIXM and Projections 0.102D+00 0.933D+00 :DIRP : |BROYD|= 0.919D-03 |PRATT|= 0.762D-03 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.203D-02 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4208398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216995 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.010 0.000 0.000 159.010 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 122.588 0.000 0.000 122.588 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.010 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 122.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.010000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 122.588000000 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 = 0.55084E+00 :EFG001: EFG = 0.79000 *10**21 V / m**2 V20 TOT/SRF= 0.68416 -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 -0.39500 0.00000 0.00000 -0.39500 0.00000 0.00000 0.00000 -0.39500 0.00000 0.00000 -0.39500 0.00000 0.00000 0.00000 0.79000 0.00000 0.00000 0.79000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85009 *10**21 V / m**2 V20 TOT/SRF= -1.60222 -0.02133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92504 0.00000 0.00000 0.92504 0.00000 0.00000 0.00000 0.92504 0.00000 0.00000 0.92504 0.00000 0.00000 0.00000 -1.85009 0.00000 0.00000 -1.85009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63930E+00 :EFG003: EFG = 1.07553 *10**21 V / m**2 V20 TOT/SRF= 0.93144 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53777 0.00000 0.00000 -0.53777 0.00000 0.00000 0.00000 -0.53777 0.00000 0.00000 -0.53777 0.00000 0.00000 0.00000 1.07553 0.00000 0.00000 1.07553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90089E-01 :EFG004: EFG = 3.48445 *10**21 V / m**2 V20 TOT/SRF= 3.01762 0.01214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74222 0.00000 0.00000 -1.74222 0.00000 0.00000 0.00000 -1.74222 0.00000 0.00000 -1.74222 0.00000 0.00000 0.00000 3.48445 0.00000 0.00000 3.48445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.576 0.000 0.000 741.576 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 892.567 0.000 0.000 892.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656539E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218177E-02 :DEN : DENSITY INTEGRALS = -19163.471542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19847 -0.83421 v5,v5c,v5x -1.05130 -0.29109 -0.76021 :VZERY:v0,v0c,v0x -0.75285 0.00000 -0.75285 v5,v5c,v5x -0.75285 0.00000 -0.75285 :VZERX:v0,v0c,v0x 0.33429 0.96903 -0.63474 v5,v5c,v5x 0.33429 0.96903 -0.63474 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477835 -3.3477835 -3.3436808 -3.3436808 -3.3377496 :EIG00006: -3.3368781 -1.9684740 -1.9682316 -1.9676957 -1.9676957 :EIG00011: -1.9676384 -1.9676384 -1.9674810 -1.9674610 -1.9666699 :EIG00016: -1.9666242 -1.7310089 -1.7143321 -0.7940298 -0.6959570 :EIG00021: -0.5448548 -0.5448548 -0.5184465 -0.5097807 -0.5097807 :EIG00026: -0.4254330 -0.2544720 -0.1729210 0.2468713 0.2823434 :EIG00031: 0.2863733 0.3041620 0.3041620 0.3374560 0.3374560 :EIG00036: 0.3428855 0.3920932 0.4130312 0.4130312 0.4139039 :EIG00041: 0.4139039 0.4898351 0.5273368 0.5290400 0.5556191 :EIG00046: 0.5556191 0.5697970 0.6798617 0.7541581 0.7541581 :EIG00051: 0.7581344 0.7836403 0.8343122 0.8350549 0.8365197 :EIG00056: 0.8485835 0.8485835 0.8575701 0.8575701 0.8594076 :EIG00061: 0.8626255 0.8673313 0.8673313 0.8746697 0.8832401 :EIG00066: 0.8832401 0.9004446 0.9364246 0.9634040 0.9932505 :EIG00071: 1.0109461 1.0594302 1.0800321 1.0868916 1.0868916 :EIG00076: 1.1078107 1.1078107 1.1829743 1.2508253 1.2508253 :EIG00081: 1.2674340 1.3573197 1.4377428 1.4616561 1.4616561 :EIG00086: 1.5263854 1.5312308 1.5703168 1.5761539 1.5761539 :EIG00091: 1.6788060 1.6788060 1.6921736 1.7606822 1.8686833 :EIG00096: 1.9083604 1.9083604 1.9481726 1.9674549 1.9674549 :EIG00101: 1.9686633 1.9909235 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369461 0.421726 2.00000000 :BAN00039: 39 0.378167 0.439372 2.00000000 :BAN00040: 40 0.401522 0.441104 2.00000000 :BAN00041: 41 0.413904 0.457948 2.00000000 :BAN00042: 42 0.440328 0.494226 2.00000000 :BAN00043: 43 0.451145 0.527339 2.00000000 :BAN00044: 44 0.460289 0.546665 1.98150963 :BAN00045: 45 0.494103 0.557174 1.93405969 :BAN00046: 46 0.496231 0.557174 1.90529007 :BAN00047: 47 0.514346 0.657574 0.09569348 :BAN00048: 48 0.517621 0.681750 0.08343757 :BAN00049: 49 0.593144 0.754158 0.00000000 :BAN00050: 50 0.593612 0.754158 0.00000000 :BAN00051: 51 0.743686 0.835776 0.00000000 :BAN00052: 52 0.783640 0.837116 0.00000000 :BAN00053: 53 0.822504 0.842481 0.00000000 Energy to separate low and high energystates: 0.16766 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04025 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4236 6.1941 0.0261 2.1183 4.3053 0.0000 1.2979 1.2772 1.1704 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2227 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: 0.3076 0.3809 0.3614 0.3958 6.1217 0.4810 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.119294 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.602810.0174 0.0102 0.5397 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3715 9.9608 -1.9675 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3910 1.5899 0.3954 0.0566 0.4679 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.786284 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6979 0.1707 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211666 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1627 1.6796 3.3656 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 -1.7067 4.7713 -0.5226 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2739 0.3278 0.3641 0.3258 0.1566 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.482946 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835877269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243067529 Ry :2S 001: 2S -59.166952963 Ry :2PP001: 2P* -50.869189859 Ry :2P 001: 2P -49.951765277 Ry :3S 001: 3S -5.836580393 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.514 0.000 0.000 -582.514 :1S 002: 1S -860.072378087 Ry :2S 002: 2S -108.204784989 Ry :2PP002: 2P* -96.561341985 Ry :2P 002: 2P -93.874057344 Ry :3S 002: 3S -12.961647894 Ry :3PP002: 3P* -9.050606986 Ry :3P 002: 3P -8.681556338 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545043589 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 769.969 0.000 0.000 -769.969 :1S 004: 1S -2844.675397653 Ry :2S 004: 2S -451.659467142 Ry :2PP004: 2P* -425.873795405 Ry :2P 004: 2P -395.508435373 Ry :3S 004: 3S -95.664110550 Ry :3PP004: 3P* -84.798161289 Ry :3P 004: 3P -78.879665818 Ry :3DD004: 3D* -59.857855252 Ry :3D 004: 3D -58.591692977 Ry :4S 004: 4S -18.369900530 Ry :4PP004: 4P* -14.373094212 Ry :4P 004: 4P -13.115333453 Ry :4DD004: 4D* -6.566924888 Ry :4D 004: 4D -6.348810814 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867397 0.000000 14883.114926 14888.982323 :RTO002: 2 39.243495 0.000000 34991.569726 35030.813221 :RTO003: 3 15.200525 0.000000 304.050069 319.250595 :RTO004: 4 321.183497 0.000000 350518.829218 350840.012714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8256016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212961 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4208398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216995 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010222 :DIS : CHARGE DISTANCE ( 0.0015406 for atom 1 spin 1) 0.0010881 :BIG check (qbig,qrms,qtot) 0.514D-03 0.844D-03 0.109D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10205 DISTAN 0.0003998 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0006116 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.1801 Expected 0.9330 Next 0.6859 All 1.3321 :INFO : Bounds 0.764D-01 0.200D+00 0.146D+00 0.764D-01 :DIRM : MEMORY 8/8 RESCALE 4.434 RED 1.180 PRED 0.933 NEXT 0.686 :INFO : DMIXM and Projections 0.764D-01 0.686D+00 :DIRP : |BROYD|= 0.986D-03 |PRATT|= 0.525D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.203D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4203572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217450 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.062 0.000 0.000 159.062 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 122.598 0.000 0.000 122.598 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.062 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 122.598 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 122.598000000 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 = 0.55083E+00 :EFG001: EFG = 0.80400 *10**21 V / m**2 V20 TOT/SRF= 0.69629 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40200 0.00000 0.00000 -0.40200 0.00000 0.00000 0.00000 -0.40200 0.00000 0.00000 -0.40200 0.00000 0.00000 0.00000 0.80400 0.00000 0.00000 0.80400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84474 *10**21 V / m**2 V20 TOT/SRF= -1.59759 -0.02139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92237 0.00000 0.00000 0.92237 0.00000 0.00000 0.00000 0.92237 0.00000 0.00000 0.92237 0.00000 0.00000 0.00000 -1.84474 0.00000 0.00000 -1.84474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63930E+00 :EFG003: EFG = 1.08170 *10**21 V / m**2 V20 TOT/SRF= 0.93678 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 1.08170 0.00000 0.00000 1.08170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90080E-01 :EFG004: EFG = 3.49245 *10**21 V / m**2 V20 TOT/SRF= 3.02455 0.01216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74622 0.00000 0.00000 -1.74622 0.00000 0.00000 0.00000 -1.74622 0.00000 0.00000 -1.74622 0.00000 0.00000 0.00000 3.49245 0.00000 0.00000 3.49245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.909 0.000 0.000 740.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 893.423 0.000 0.000 893.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558539E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558539E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6657494E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6657494E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218364E-02 :DEN : DENSITY INTEGRALS = -19163.477011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19852 -0.83420 v5,v5c,v5x -1.05125 -0.29101 -0.76023 :VZERY:v0,v0c,v0x -0.75284 0.00000 -0.75284 v5,v5c,v5x -0.75284 0.00000 -0.75284 :VZERX:v0,v0c,v0x 0.33427 0.96900 -0.63473 v5,v5c,v5x 0.33427 0.96900 -0.63473 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477093 -3.3477093 -3.3436063 -3.3436063 -3.3377392 :EIG00006: -3.3368677 -1.9684487 -1.9682063 -1.9676691 -1.9676691 :EIG00011: -1.9676118 -1.9676118 -1.9674559 -1.9674359 -1.9666431 :EIG00016: -1.9665974 -1.7310049 -1.7143281 -0.7940220 -0.6959480 :EIG00021: -0.5448543 -0.5448543 -0.5184451 -0.5097805 -0.5097805 :EIG00026: -0.4254307 -0.2544652 -0.1729155 0.2468795 0.2823492 :EIG00031: 0.2863723 0.3041702 0.3041702 0.3374678 0.3374678 :EIG00036: 0.3429109 0.3921515 0.4130424 0.4130424 0.4139159 :EIG00041: 0.4139159 0.4898458 0.5274113 0.5290486 0.5556374 :EIG00046: 0.5556374 0.5698704 0.6798637 0.7541681 0.7541681 :EIG00051: 0.7581344 0.7836391 0.8343446 0.8350650 0.8365193 :EIG00056: 0.8485912 0.8485912 0.8575805 0.8575805 0.8594176 :EIG00061: 0.8626339 0.8673440 0.8673440 0.8746815 0.8832500 :EIG00066: 0.8832500 0.9004416 0.9364334 0.9634044 0.9932480 :EIG00071: 1.0109419 1.0594306 1.0800288 1.0868938 1.0868938 :EIG00076: 1.1078103 1.1078103 1.1829762 1.2508260 1.2508260 :EIG00081: 1.2674267 1.3573237 1.4377431 1.4616593 1.4616593 :EIG00086: 1.5263932 1.5312261 1.5703068 1.5761524 1.5761524 :EIG00091: 1.6788070 1.6788070 1.6921769 1.7606787 1.8686752 :EIG00096: 1.9083553 1.9083553 1.9481664 1.9674552 1.9674552 :EIG00101: 1.9686598 1.9909349 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369481 0.421733 2.00000000 :BAN00039: 39 0.378186 0.439394 2.00000000 :BAN00040: 40 0.401531 0.441121 2.00000000 :BAN00041: 41 0.413916 0.457994 2.00000000 :BAN00042: 42 0.440352 0.494237 2.00000000 :BAN00043: 43 0.451163 0.527414 2.00000000 :BAN00044: 44 0.460300 0.546672 1.98152838 :BAN00045: 45 0.494159 0.557192 1.93404357 :BAN00046: 46 0.496265 0.557192 1.90535008 :BAN00047: 47 0.514388 0.657590 0.09566404 :BAN00048: 48 0.517655 0.681757 0.08340220 :BAN00049: 49 0.593192 0.754168 0.00000000 :BAN00050: 50 0.593660 0.754168 0.00000000 :BAN00051: 51 0.743695 0.835785 0.00000000 :BAN00052: 52 0.783639 0.837125 0.00000000 :BAN00053: 53 0.822511 0.842490 0.00000000 Energy to separate low and high energystates: 0.16767 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04027 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4236 6.1937 0.0261 2.1184 4.3053 0.0000 1.2980 1.2769 1.1703 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2227 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: 0.3076 0.3809 0.3614 0.3958 6.1214 0.4811 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.100010 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.602810.0174 0.0102 0.5397 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3716 9.9608 -1.9674 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3910 1.5900 0.3954 0.0566 0.4679 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.787209 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6978 0.1707 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211178 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498718 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6796 3.3656 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 -1.7067 4.7713 -0.5226 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2739 0.3278 0.3641 0.3258 0.1566 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.484429 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833997009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243021378 Ry :2S 001: 2S -59.166883291 Ry :2PP001: 2P* -50.869122665 Ry :2P 001: 2P -49.951697872 Ry :3S 001: 3S -5.836524886 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.163 0.000 0.000 -582.163 :1S 002: 1S -860.072339156 Ry :2S 002: 2S -108.204748923 Ry :2PP002: 2P* -96.561305395 Ry :2P 002: 2P -93.874020825 Ry :3S 002: 3S -12.961620458 Ry :3PP002: 3P* -9.050579723 Ry :3P 002: 3P -8.681529278 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545045524 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 770.769 0.000 0.000 -770.769 :1S 004: 1S -2844.675403936 Ry :2S 004: 2S -451.659465938 Ry :2PP004: 2P* -425.873795741 Ry :2P 004: 2P -395.508435162 Ry :3S 004: 3S -95.664097519 Ry :3PP004: 3P* -84.798148823 Ry :3P 004: 3P -78.879652843 Ry :3DD004: 3D* -59.857843720 Ry :3D 004: 3D -58.591681252 Ry :4S 004: 4S -18.369882922 Ry :4PP004: 4P* -14.373076909 Ry :4P 004: 4P -13.115316393 Ry :4DD004: 4D* -6.566908700 Ry :4D 004: 4D -6.348794724 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867390 0.000000 14883.114914 14888.982304 :RTO002: 2 39.243036 0.000000 34991.569344 35030.812380 :RTO003: 3 15.200502 0.000000 304.050106 319.250608 :RTO004: 4 321.182790 0.000000 350518.830687 350840.013477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8256583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4203572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217450 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003627 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010506 :DIS : CHARGE DISTANCE ( 0.0014754 for atom 2 spin 1) 0.0010304 :BIG check (qbig,qrms,qtot) 0.492D-03 0.785D-03 0.103D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10129 DISTAN 0.0004177 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0005392 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9667 Expected 0.6859 Next 0.7366 All 0.8929 :INFO : Bounds 0.856D-01 0.200D+00 0.136D+00 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.302 RED 0.967 PRED 0.686 NEXT 0.737 :INFO : DMIXM and Projections 0.856D-01 0.737D+00 :DIRP : |BROYD|= 0.160D-02 |PRATT|= 0.596D-03 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.457D-02 |PRATT|= 0.202D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4201710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.746 0.000 0.000 158.746 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 122.654 0.000 0.000 122.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.746 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 122.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 122.654000000 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 = 0.55082E+00 :EFG001: EFG = 0.85431 *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 0.85431 0.00000 0.00000 0.85431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83312 *10**21 V / m**2 V20 TOT/SRF= -1.58753 -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 0.91656 0.00000 0.00000 0.91656 0.00000 0.00000 0.00000 0.91656 0.00000 0.00000 0.91656 0.00000 0.00000 0.00000 -1.83312 0.00000 0.00000 -1.83312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63935E+00 :EFG003: EFG = 1.09295 *10**21 V / m**2 V20 TOT/SRF= 0.94652 -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 -0.54648 0.00000 0.00000 -0.54648 0.00000 0.00000 0.00000 -0.54648 0.00000 0.00000 -0.54648 0.00000 0.00000 0.00000 1.09295 0.00000 0.00000 1.09295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90095E-01 :EFG004: EFG = 3.51201 *10**21 V / m**2 V20 TOT/SRF= 3.04149 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75601 0.00000 0.00000 -1.75601 0.00000 0.00000 0.00000 -1.75601 0.00000 0.00000 -1.75601 0.00000 0.00000 0.00000 3.51201 0.00000 0.00000 3.51201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.856 0.000 0.000 739.856 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 893.271 0.000 0.000 893.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6658760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6658760E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218233E-02 :DEN : DENSITY INTEGRALS = -19163.484354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63560 0.19860 -0.83420 v5,v5c,v5x -1.05116 -0.29086 -0.76030 :VZERY:v0,v0c,v0x -0.75284 0.00000 -0.75284 v5,v5c,v5x -0.75284 0.00000 -0.75284 :VZERX:v0,v0c,v0x 0.33428 0.96901 -0.63473 v5,v5c,v5x 0.33428 0.96901 -0.63473 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475311 -3.3475311 -3.3434276 -3.3434276 -3.3377923 :EIG00006: -3.3369209 -1.9684550 -1.9682127 -1.9676710 -1.9676710 :EIG00011: -1.9676136 -1.9676136 -1.9674622 -1.9674422 -1.9666441 :EIG00016: -1.9665984 -1.7309870 -1.7143109 -0.7939980 -0.6959226 :EIG00021: -0.5448369 -0.5448369 -0.5184293 -0.5097648 -0.5097648 :EIG00026: -0.4254152 -0.2544598 -0.1729157 0.2469143 0.2823603 :EIG00031: 0.2863849 0.3041982 0.3041982 0.3374792 0.3374792 :EIG00036: 0.3429833 0.3923049 0.4130534 0.4130534 0.4139461 :EIG00041: 0.4139461 0.4898312 0.5276005 0.5290418 0.5556607 :EIG00046: 0.5556607 0.5700602 0.6798776 0.7541769 0.7541769 :EIG00051: 0.7581377 0.7836408 0.8344270 0.8350918 0.8365246 :EIG00056: 0.8486102 0.8486102 0.8576002 0.8576002 0.8594381 :EIG00061: 0.8626485 0.8673673 0.8673673 0.8747057 0.8832709 :EIG00066: 0.8832709 0.9004560 0.9364494 0.9634236 0.9932418 :EIG00071: 1.0109563 1.0594383 1.0800322 1.0869152 1.0869152 :EIG00076: 1.1078217 1.1078217 1.1829966 1.2508365 1.2508365 :EIG00081: 1.2674169 1.3573460 1.4377527 1.4616832 1.4616832 :EIG00086: 1.5264162 1.5312399 1.5702870 1.5761628 1.5761628 :EIG00091: 1.6788247 1.6788247 1.6921858 1.7606860 1.8686710 :EIG00096: 1.9083550 1.9083550 1.9481686 1.9674707 1.9674707 :EIG00101: 1.9686698 1.9909792 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369529 0.421756 2.00000000 :BAN00039: 39 0.378240 0.439424 2.00000000 :BAN00040: 40 0.401557 0.441145 2.00000000 :BAN00041: 41 0.413946 0.458101 2.00000000 :BAN00042: 42 0.440396 0.494224 2.00000000 :BAN00043: 43 0.451192 0.527603 2.00000000 :BAN00044: 44 0.460326 0.546667 1.98160170 :BAN00045: 45 0.494288 0.557215 1.93403897 :BAN00046: 46 0.496330 0.557215 1.90556623 :BAN00047: 47 0.514502 0.657624 0.09555070 :BAN00048: 48 0.517725 0.681781 0.08324240 :BAN00049: 49 0.593296 0.754177 0.00000000 :BAN00050: 50 0.593763 0.754177 0.00000000 :BAN00051: 51 0.743705 0.835808 0.00000000 :BAN00052: 52 0.783641 0.837149 0.00000000 :BAN00053: 53 0.822526 0.842513 0.00000000 Energy to separate low and high energystates: 0.16769 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1931 0.0261 2.1184 4.3053 0.0000 1.2984 1.2760 1.1697 2.4491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3959 6.1208 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 1.028652 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1937 1.603010.0174 0.0102 0.5398 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3716 9.9608 -1.9674 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5902 0.3955 0.0566 0.4679 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.788808 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: 1.8571 -0.6978 0.1707 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210132 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498741 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6796 3.3656 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 -1.7066 4.7713 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2739 0.3278 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.487252 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831094856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243057283 Ry :2S 001: 2S -59.166802532 Ry :2PP001: 2P* -50.869055651 Ry :2P 001: 2P -49.951629658 Ry :3S 001: 3S -5.836418713 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.581 0.000 0.000 -581.581 :1S 002: 1S -860.072342675 Ry :2S 002: 2S -108.204749805 Ry :2PP002: 2P* -96.561306577 Ry :2P 002: 2P -93.874021970 Ry :3S 002: 3S -12.961623841 Ry :3PP002: 3P* -9.050583151 Ry :3P 002: 3P -8.681532777 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545061294 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 770.766 0.000 0.000 -770.766 :1S 004: 1S -2844.675357146 Ry :2S 004: 2S -451.659421794 Ry :2PP004: 2P* -425.873751022 Ry :2P 004: 2P -395.508390648 Ry :3S 004: 3S -95.664059024 Ry :3PP004: 3P* -84.798110035 Ry :3P 004: 3P -78.879614392 Ry :3DD004: 3D* -59.857804420 Ry :3D 004: 3D -58.591642063 Ry :4S 004: 4S -18.369854123 Ry :4PP004: 4P* -14.373048541 Ry :4P 004: 4P -13.115288631 Ry :4DD004: 4D* -6.566882044 Ry :4D 004: 4D -6.348768261 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867331 0.000000 14883.116418 14888.983749 :RTO002: 2 39.243205 0.000000 34991.569107 35030.812312 :RTO003: 3 15.200591 0.000000 304.050172 319.250763 :RTO004: 4 321.182725 0.000000 350518.830226 350840.012951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258358 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213014 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4201710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8272435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4975837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013113 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003787 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010271 :DIS : CHARGE DISTANCE ( 0.0013113 for atom 2 spin 1) 0.0008501 :BIG check (qbig,qrms,qtot) 0.437D-03 0.650D-03 0.850D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10062 DISTAN 0.0004092 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003836 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.8561 Expected 0.7366 Next 0.5730 All 0.7360 :INFO : Bounds 0.116D+00 0.200D+00 0.175D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.856 PRED 0.737 NEXT 0.573 :INFO : DMIXM and Projections 0.116D+00 0.573D+00 :DIRP : |BROYD|= 0.383D-02 |PRATT|= 0.752D-03 ANGLE= 33.7 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.202D-02 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4225164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267586 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.275 0.000 0.000 158.275 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 122.505 0.000 0.000 122.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.275 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 122.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.275000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 122.505000000 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 = 0.55089E+00 :EFG001: EFG = 0.97369 *10**21 V / m**2 V20 TOT/SRF= 0.84324 -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 -0.48685 0.00000 0.00000 -0.48685 0.00000 0.00000 0.00000 -0.48685 0.00000 0.00000 -0.48685 0.00000 0.00000 0.00000 0.97369 0.00000 0.00000 0.97369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.81934 *10**21 V / m**2 V20 TOT/SRF= -1.57559 -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 0.90967 0.00000 0.00000 0.90967 0.00000 0.00000 0.00000 0.90967 0.00000 0.00000 0.90967 0.00000 0.00000 0.00000 -1.81934 0.00000 0.00000 -1.81934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.08943 *10**21 V / m**2 V20 TOT/SRF= 0.94347 -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 -0.54471 0.00000 0.00000 -0.54471 0.00000 0.00000 0.00000 -0.54471 0.00000 0.00000 -0.54471 0.00000 0.00000 0.00000 1.08943 0.00000 0.00000 1.08943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90169E-01 :EFG004: EFG = 3.52102 *10**21 V / m**2 V20 TOT/SRF= 3.04929 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76051 0.00000 0.00000 -1.76051 0.00000 0.00000 0.00000 -1.76051 0.00000 0.00000 -1.76051 0.00000 0.00000 0.00000 3.52102 0.00000 0.00000 3.52102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.225 0.000 0.000 740.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.800 0.000 0.000 885.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567522E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656757E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656757E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216776E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216776E-02 :DEN : DENSITY INTEGRALS = -19163.477755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19854 -0.83427 v5,v5c,v5x -1.05101 -0.29057 -0.76044 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470847 -3.3470847 -3.3429803 -3.3429803 -3.3378878 :EIG00006: -3.3370165 -1.9686872 -1.9684448 -1.9678953 -1.9678953 :EIG00011: -1.9678380 -1.9678380 -1.9676929 -1.9676730 -1.9668674 :EIG00016: -1.9668217 -1.7310023 -1.7143302 -0.7939865 -0.6959016 :EIG00021: -0.5448274 -0.5448274 -0.5184274 -0.5097614 -0.5097614 :EIG00026: -0.4254063 -0.2544654 -0.1729513 0.2470024 0.2824144 :EIG00031: 0.2864181 0.3042236 0.3042236 0.3375293 0.3375293 :EIG00036: 0.3431855 0.3927166 0.4130932 0.4130932 0.4139776 :EIG00041: 0.4139776 0.4898431 0.5280755 0.5290621 0.5557599 :EIG00046: 0.5557599 0.5705433 0.6799224 0.7542012 0.7542012 :EIG00051: 0.7581377 0.7836059 0.8346379 0.8350586 0.8365409 :EIG00056: 0.8485625 0.8485625 0.8575389 0.8575389 0.8593766 :EIG00061: 0.8625940 0.8673019 0.8673019 0.8746537 0.8832150 :EIG00066: 0.8832150 0.9004795 0.9364138 0.9634559 0.9932005 :EIG00071: 1.0109870 1.0594897 1.0800468 1.0869859 1.0869859 :EIG00076: 1.1078469 1.1078469 1.1830468 1.2508662 1.2508662 :EIG00081: 1.2674170 1.3574202 1.4377945 1.4617498 1.4617498 :EIG00086: 1.5265052 1.5312935 1.5702810 1.5762428 1.5762428 :EIG00091: 1.6788680 1.6788680 1.6922526 1.7607418 1.8687142 :EIG00096: 1.9083929 1.9083929 1.9481940 1.9675243 1.9675243 :EIG00101: 1.9687183 1.9910774 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421793 2.00000000 :BAN00039: 39 0.378370 0.439541 2.00000000 :BAN00040: 40 0.401595 0.441260 2.00000000 :BAN00041: 41 0.413978 0.458399 2.00000000 :BAN00042: 42 0.440555 0.494236 2.00000000 :BAN00043: 43 0.451286 0.528078 2.00000000 :BAN00044: 44 0.460386 0.546684 1.98177494 :BAN00045: 45 0.494579 0.557312 1.93401505 :BAN00046: 46 0.496517 0.557312 1.90605641 :BAN00047: 47 0.514812 0.657721 0.09527789 :BAN00048: 48 0.517931 0.681849 0.08287571 :BAN00049: 49 0.593574 0.754201 0.00000000 :BAN00050: 50 0.594038 0.754201 0.00000000 :BAN00051: 51 0.743729 0.835778 0.00000000 :BAN00052: 52 0.783606 0.837111 0.00000000 :BAN00053: 53 0.822488 0.842476 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1916 0.0261 2.1184 4.3053 0.0000 1.2992 1.2738 1.1683 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1193 0.4813 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.862504 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0175 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3718 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5908 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.795689 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3053 0.0153 0.3526 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209722 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 5.0452 0.3840 0.1628 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.483948 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828737346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243081001 Ry :2S 001: 2S -59.166607622 Ry :2PP001: 2P* -50.868886963 Ry :2P 001: 2P -49.951458669 Ry :3S 001: 3S -5.836144219 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.786 0.000 0.000 -581.786 :1S 002: 1S -860.072654757 Ry :2S 002: 2S -108.205032489 Ry :2PP002: 2P* -96.561593728 Ry :2P 002: 2P -93.874308525 Ry :3S 002: 3S -12.961861350 Ry :3PP002: 3P* -9.050819443 Ry :3P 002: 3P -8.681767942 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545072814 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.359 0.000 0.000 -764.359 :1S 004: 1S -2844.675245722 Ry :2S 004: 2S -451.659367063 Ry :2PP004: 2P* -425.873684436 Ry :2P 004: 2P -395.508328273 Ry :3S 004: 3S -95.664098715 Ry :3PP004: 3P* -84.798145175 Ry :3P 004: 3P -78.879653795 Ry :3DD004: 3D* -59.857831917 Ry :3D 004: 3D -58.591671147 Ry :4S 004: 4S -18.369946907 Ry :4PP004: 4P* -14.373140168 Ry :4P 004: 4P -13.115379946 Ry :4DD004: 4D* -6.566969622 Ry :4D 004: 4D -6.348855519 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866511 0.000000 14883.119279 14888.985790 :RTO002: 2 39.247565 0.000000 34991.570853 35030.818418 :RTO003: 3 15.200935 0.000000 304.050108 319.251043 :RTO004: 4 321.189847 0.000000 350518.820284 350840.010131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4185287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265929 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214462 :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= 12.4225164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267586 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001855 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006023 :DIS : CHARGE DISTANCE ( 0.0013189 for atom 1 spin 1) 0.0005848 :BIG check (qbig,qrms,qtot) 0.440D-03 0.523D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10371 DISTAN 0.0002551 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004279 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.9036 Expected 0.5730 Next 0.2853 All 1.0620 :INFO : Bounds 0.110D+00 0.200D+00 0.350D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.904 PRED 0.573 NEXT 0.285 :INFO : DMIXM and Projections 0.110D+00 0.285D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.436D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.429D-02 |PRATT|= 0.201D-02 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213686 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.439 0.000 0.000 158.439 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 0.000 158.439 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 158.439000000 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 -------- --------- :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 = 0.55095E+00 :EFG001: EFG = 0.97124 *10**21 V / m**2 V20 TOT/SRF= 0.84112 -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 -0.48562 0.00000 0.00000 -0.48562 0.00000 0.00000 0.00000 -0.48562 0.00000 0.00000 -0.48562 0.00000 0.00000 0.00000 0.97124 0.00000 0.00000 0.97124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82208 *10**21 V / m**2 V20 TOT/SRF= -1.57797 -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 0.91104 0.00000 0.00000 0.91104 0.00000 0.00000 0.00000 0.91104 0.00000 0.00000 0.91104 0.00000 0.00000 0.00000 -1.82208 0.00000 0.00000 -1.82208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -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 -0.53960 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 = 0.90185E-01 :EFG004: EFG = 3.50612 *10**21 V / m**2 V20 TOT/SRF= 3.03639 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75306 0.00000 0.00000 -1.75306 0.00000 0.00000 0.00000 -1.75306 0.00000 0.00000 -1.75306 0.00000 0.00000 0.00000 3.50612 0.00000 0.00000 3.50612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.387 0.000 0.000 741.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.641 0.000 0.000 882.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654860E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654860E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215672E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215672E-02 :DEN : DENSITY INTEGRALS = -19163.452549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05106 -0.29063 -0.76043 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96932 -0.63484 v5,v5c,v5x 0.33448 0.96932 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471150 -3.3471150 -3.3430108 -3.3430108 -3.3378863 :EIG00006: -3.3370151 -1.9687823 -1.9685399 -1.9679920 -1.9679920 :EIG00011: -1.9679348 -1.9679348 -1.9677875 -1.9677676 -1.9669646 :EIG00016: -1.9669189 -1.7310812 -1.7144122 -0.7940007 -0.6958971 :EIG00021: -0.5448775 -0.5448775 -0.5184826 -0.5098161 -0.5098161 :EIG00026: -0.4254420 -0.2544725 -0.1729610 0.2470150 0.2824336 :EIG00031: 0.2864347 0.3042175 0.3042175 0.3375371 0.3375371 :EIG00036: 0.3431927 0.3927080 0.4130975 0.4130975 0.4139730 :EIG00041: 0.4139730 0.4898559 0.5280485 0.5290757 0.5557691 :EIG00046: 0.5557691 0.5705190 0.6799327 0.7541988 0.7541988 :EIG00051: 0.7581146 0.7835491 0.8346277 0.8349342 0.8365383 :EIG00056: 0.8484325 0.8484325 0.8574066 0.8574066 0.8592415 :EIG00061: 0.8624819 0.8671561 0.8671561 0.8745224 0.8830743 :EIG00066: 0.8830743 0.9004583 0.9363087 0.9634274 0.9931472 :EIG00071: 1.0109623 1.0594962 1.0800558 1.0869895 1.0869895 :EIG00076: 1.1078301 1.1078301 1.1830620 1.2508632 1.2508632 :EIG00081: 1.2674225 1.3574304 1.4378161 1.4617518 1.4617518 :EIG00086: 1.5265176 1.5313062 1.5703068 1.5762677 1.5762677 :EIG00091: 1.6788740 1.6788740 1.6922711 1.7607583 1.8687440 :EIG00096: 1.9084100 1.9084100 1.9482033 1.9675426 1.9675426 :EIG00101: 1.9687253 1.9910637 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369659 0.421796 2.00000000 :BAN00039: 39 0.378372 0.439550 2.00000000 :BAN00040: 40 0.401596 0.441276 2.00000000 :BAN00041: 41 0.413973 0.458394 2.00000000 :BAN00042: 42 0.440566 0.494247 2.00000000 :BAN00043: 43 0.451291 0.528051 2.00000000 :BAN00044: 44 0.460393 0.546698 1.98176423 :BAN00045: 45 0.494564 0.557321 1.93401896 :BAN00046: 46 0.496514 0.557321 1.90602454 :BAN00047: 47 0.514810 0.657723 0.09529702 :BAN00048: 48 0.517930 0.681856 0.08289524 :BAN00049: 49 0.593561 0.754199 0.00000000 :BAN00050: 50 0.594026 0.754199 0.00000000 :BAN00051: 51 0.743722 0.835667 0.00000000 :BAN00052: 52 0.783549 0.836987 0.00000000 :BAN00053: 53 0.822394 0.842354 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1918 0.0261 2.1184 4.3053 0.0000 1.2992 1.2739 1.1685 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1195 0.4813 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.872310 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0175 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3717 9.9609 -1.9678 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5909 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.794678 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421397 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3053 0.0153 0.3526 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210376 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.480627 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831730767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243071497 Ry :2S 001: 2S -59.166647045 Ry :2PP001: 2P* -50.868921136 Ry :2P 001: 2P -49.951493288 Ry :3S 001: 3S -5.836167417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.328 0.000 0.000 -582.328 :1S 002: 1S -860.072785965 Ry :2S 002: 2S -108.205152072 Ry :2PP002: 2P* -96.561715051 Ry :2P 002: 2P -93.874429614 Ry :3S 002: 3S -12.961962375 Ry :3PP002: 3P* -9.050919927 Ry :3P 002: 3P -8.681867942 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545048763 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.489 0.000 0.000 -761.489 :1S 004: 1S -2844.675385990 Ry :2S 004: 2S -451.659536556 Ry :2PP004: 2P* -425.873848009 Ry :2P 004: 2P -395.508493956 Ry :3S 004: 3S -95.664310309 Ry :3PP004: 3P* -84.798354844 Ry :3P 004: 3P -78.879864974 Ry :3DD004: 3D* -59.858038441 Ry :3D 004: 3D -58.591878296 Ry :4S 004: 4S -18.370151721 Ry :4PP004: 4P* -14.373341999 Ry :4P 004: 4P -13.115578602 Ry :4DD004: 4D* -6.567159739 Ry :4D 004: 4D -6.349044433 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866239 0.000000 14883.119056 14888.985295 :RTO002: 2 39.249587 0.000000 34991.571742 35030.821329 :RTO003: 3 15.200952 0.000000 304.050035 319.250987 :RTO004: 4 321.197887 0.000000 350518.818268 350840.016155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213967 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213686 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001043 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002828 :DIS : CHARGE DISTANCE ( 0.0010281 for atom 1 spin 1) 0.0003963 :BIG check (qbig,qrms,qtot) 0.343D-03 0.384D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10574 DISTAN 0.0001863 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003380 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.7607 Expected 0.2853 Next 0.2966 All 0.7873 :INFO : Bounds 0.139D+00 0.200D+00 0.337D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.997 RED 0.761 PRED 0.285 NEXT 0.297 :INFO : DMIXM and Projections 0.139D+00 0.297D+00 :DIRP : |BROYD|= 0.812D-03 |PRATT|= 0.401D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.201D-02 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213606 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.059 0.000 0.000 159.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.152 0.000 0.000 121.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.152000000 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 = 0.55097E+00 :EFG001: EFG = 0.93806 *10**21 V / m**2 V20 TOT/SRF= 0.81238 -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 -0.46903 0.00000 0.00000 -0.46903 0.00000 0.00000 0.00000 -0.46903 0.00000 0.00000 -0.46903 0.00000 0.00000 0.00000 0.93806 0.00000 0.00000 0.93806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82563 *10**21 V / m**2 V20 TOT/SRF= -1.58104 -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 0.91281 0.00000 0.00000 0.91281 0.00000 0.00000 0.00000 0.91281 0.00000 0.00000 0.91281 0.00000 0.00000 0.00000 -1.82563 0.00000 0.00000 -1.82563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.07806 *10**21 V / m**2 V20 TOT/SRF= 0.93363 -0.09369 V22 TOT/SRF= 0.00000 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 1.07806 0.00000 0.00000 1.07806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90168E-01 :EFG004: EFG = 3.49989 *10**21 V / m**2 V20 TOT/SRF= 3.03099 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74995 0.00000 0.00000 -1.74995 0.00000 0.00000 0.00000 -1.74995 0.00000 0.00000 -1.74995 0.00000 0.00000 0.00000 3.49989 0.00000 0.00000 3.49989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.956 0.000 0.000 741.956 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 884.066 0.000 0.000 884.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654677E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654677E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215525E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215525E-02 :DEN : DENSITY INTEGRALS = -19163.437087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19844 -0.29073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19844 -0.83430 v5,v5c,v5x -1.05114 -0.29073 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472441 -3.3472441 -3.3431403 -3.3431403 -3.3378650 :EIG00006: -3.3369938 -1.9687505 -1.9685081 -1.9679604 -1.9679604 :EIG00011: -1.9679031 -1.9679031 -1.9677559 -1.9677360 -1.9669325 :EIG00016: -1.9668869 -1.7311404 -1.7144725 -0.7940199 -0.6959075 :EIG00021: -0.5449233 -0.5449233 -0.5185282 -0.5098636 -0.5098636 :EIG00026: -0.4254756 -0.2544632 -0.1729419 0.2469995 0.2824438 :EIG00031: 0.2864264 0.3042028 0.3042028 0.3375351 0.3375351 :EIG00036: 0.3431501 0.3926040 0.4130986 0.4130986 0.4139574 :EIG00041: 0.4139574 0.4898658 0.5279191 0.5290863 0.5557523 :EIG00046: 0.5557523 0.5703865 0.6799339 0.7541976 0.7541976 :EIG00051: 0.7580986 0.7835167 0.8345742 0.8348490 0.8365366 :EIG00056: 0.8483464 0.8483464 0.8573256 0.8573256 0.8591590 :EIG00061: 0.8624144 0.8670664 0.8670664 0.8744403 0.8829828 :EIG00066: 0.8829828 0.9004339 0.9362409 0.9633968 0.9931181 :EIG00071: 1.0109308 1.0594885 1.0800579 1.0869757 1.0869757 :EIG00076: 1.1078095 1.1078095 1.1830624 1.2508556 1.2508556 :EIG00081: 1.2674229 1.3574213 1.4378294 1.4617416 1.4617416 :EIG00086: 1.5265070 1.5313045 1.5703295 1.5762650 1.5762650 :EIG00091: 1.6788691 1.6788691 1.6922735 1.7607580 1.8687546 :EIG00096: 1.9084138 1.9084138 1.9482041 1.9675463 1.9675463 :EIG00101: 1.9687185 1.9910286 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369639 0.421780 2.00000000 :BAN00039: 39 0.378342 0.439530 2.00000000 :BAN00040: 40 0.401580 0.441258 2.00000000 :BAN00041: 41 0.413957 0.458320 2.00000000 :BAN00042: 42 0.440536 0.494256 2.00000000 :BAN00043: 43 0.451277 0.527922 2.00000000 :BAN00044: 44 0.460392 0.546709 1.98171242 :BAN00045: 45 0.494474 0.557305 1.93403544 :BAN00046: 46 0.496468 0.557305 1.90588119 :BAN00047: 47 0.514736 0.657707 0.09537794 :BAN00048: 48 0.517881 0.681850 0.08299301 :BAN00049: 49 0.593488 0.754198 0.00000000 :BAN00050: 50 0.593953 0.754198 0.00000000 :BAN00051: 51 0.743717 0.835592 0.00000000 :BAN00052: 52 0.783517 0.836904 0.00000000 :BAN00053: 53 0.822335 0.842272 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1924 0.0261 2.1184 4.3052 0.0000 1.2990 1.2746 1.1688 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3614 0.3960 6.1200 0.4813 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.918144 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5907 0.3956 0.0566 0.4681 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.790886 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210315 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499150 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.481442 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833579952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243181720 Ry :2S 001: 2S -59.166781548 Ry :2PP001: 2P* -50.869053869 Ry :2P 001: 2P -49.951626153 Ry :3S 001: 3S -5.836251666 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.628 0.000 0.000 -582.628 :1S 002: 1S -860.072741236 Ry :2S 002: 2S -108.205108440 Ry :2PP002: 2P* -96.561671058 Ry :2P 002: 2P -93.874385672 Ry :3S 002: 3S -12.961929758 Ry :3PP002: 3P* -9.050887518 Ry :3P 002: 3P -8.681835793 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545049646 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 -2844.675527965 Ry :2S 004: 2S -451.659680498 Ry :2PP004: 2P* -425.873991693 Ry :2P 004: 2P -395.508637739 Ry :3S 004: 3S -95.664452943 Ry :3PP004: 3P* -84.798497605 Ry :3P 004: 3P -78.880007432 Ry :3DD004: 3D* -59.858181486 Ry :3D 004: 3D -58.592021267 Ry :4S 004: 4S -18.370274472 Ry :4PP004: 4P* -14.373463174 Ry :4P 004: 4P -13.115697835 Ry :4DD004: 4D* -6.567274490 Ry :4D 004: 4D -6.349158490 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866270 0.000000 14883.119918 14888.986188 :RTO002: 2 39.249455 0.000000 34991.571387 35030.820842 :RTO003: 3 15.200898 0.000000 304.050027 319.250925 :RTO004: 4 321.201656 0.000000 350518.820454 350840.022110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213396 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213606 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004070 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000946 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002334 :DIS : CHARGE DISTANCE ( 0.0004070 for atom 1 spin 1) 0.0001990 :BIG check (qbig,qrms,qtot) 0.136D-03 0.171D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10617 DISTAN 0.0001190 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0001572 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.5586 Expected 0.2966 Next 0.4391 All 0.4729 :INFO : Bounds 0.278D+00 0.200D+00 0.228D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 0.559 PRED 0.297 NEXT 0.439 :INFO : DMIXM and Projections 0.200D+00 0.439D+00 :DIRP : |BROYD|= 0.707D-03 |PRATT|= 0.360D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.137D-02 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213542 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.328 0.000 0.000 159.328 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 0.000 159.328 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 159.328000000 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 -------- --------- :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 = 0.55097E+00 :EFG001: EFG = 0.90163 *10**21 V / m**2 V20 TOT/SRF= 0.78084 -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 -0.45082 0.00000 0.00000 -0.45082 0.00000 0.00000 0.00000 -0.45082 0.00000 0.00000 -0.45082 0.00000 0.00000 0.00000 0.90163 0.00000 0.00000 0.90163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82938 *10**21 V / m**2 V20 TOT/SRF= -1.58429 -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 0.91469 0.00000 0.00000 0.91469 0.00000 0.00000 0.00000 0.91469 0.00000 0.00000 0.91469 0.00000 0.00000 0.00000 -1.82938 0.00000 0.00000 -1.82938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.07625 *10**21 V / m**2 V20 TOT/SRF= 0.93206 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53813 0.00000 0.00000 -0.53813 0.00000 0.00000 0.00000 -0.53813 0.00000 0.00000 -0.53813 0.00000 0.00000 0.00000 1.07625 0.00000 0.00000 1.07625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90165E-01 :EFG004: EFG = 3.49197 *10**21 V / m**2 V20 TOT/SRF= 3.02414 0.01218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74599 0.00000 0.00000 -1.74599 0.00000 0.00000 0.00000 -1.74599 0.00000 0.00000 -1.74599 0.00000 0.00000 0.00000 3.49197 0.00000 0.00000 3.49197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.502 0.000 0.000 742.502 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 885.429 0.000 0.000 885.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565379E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654316E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654316E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215615E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215615E-02 :DEN : DENSITY INTEGRALS = -19163.438243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63587 0.19843 -0.83430 v5,v5c,v5x -1.05122 -0.29082 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473699 -3.3473699 -3.3432665 -3.3432665 -3.3378344 :EIG00006: -3.3369631 -1.9687114 -1.9684691 -1.9679210 -1.9679210 :EIG00011: -1.9678637 -1.9678637 -1.9677172 -1.9676973 -1.9668926 :EIG00016: -1.9668469 -1.7311375 -1.7144692 -0.7940174 -0.6959050 :EIG00021: -0.5449209 -0.5449209 -0.5185251 -0.5098607 -0.5098607 :EIG00026: -0.4254720 -0.2544610 -0.1729330 0.2469889 0.2824436 :EIG00031: 0.2864310 0.3042048 0.3042048 0.3375283 0.3375283 :EIG00036: 0.3431057 0.3924945 0.4130919 0.4130919 0.4139569 :EIG00041: 0.4139569 0.4898770 0.5277901 0.5290962 0.5557318 :EIG00046: 0.5557318 0.5702530 0.6799350 0.7541950 0.7541950 :EIG00051: 0.7581092 0.7835326 0.8345211 0.8348564 0.8365426 :EIG00056: 0.8483564 0.8483564 0.8573361 0.8573361 0.8591700 :EIG00061: 0.8624239 0.8670762 0.8670762 0.8744500 0.8829931 :EIG00066: 0.8829931 0.9004392 0.9362510 0.9634004 0.9931382 :EIG00071: 1.0109360 1.0594896 1.0800676 1.0869706 1.0869706 :EIG00076: 1.1078129 1.1078129 1.1830663 1.2508587 1.2508587 :EIG00081: 1.2674378 1.3574149 1.4378337 1.4617383 1.4617383 :EIG00086: 1.5264891 1.5313112 1.5703412 1.5762609 1.5762609 :EIG00091: 1.6788725 1.6788725 1.6922706 1.7607620 1.8687649 :EIG00096: 1.9084185 1.9084185 1.9482157 1.9675476 1.9675476 :EIG00101: 1.9687223 1.9910142 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369615 0.421778 2.00000000 :BAN00039: 39 0.378316 0.439508 2.00000000 :BAN00040: 40 0.401579 0.441237 2.00000000 :BAN00041: 41 0.413957 0.458242 2.00000000 :BAN00042: 42 0.440501 0.494267 2.00000000 :BAN00043: 43 0.451260 0.527793 2.00000000 :BAN00044: 44 0.460387 0.546719 1.98165674 :BAN00045: 45 0.494384 0.557285 1.93404851 :BAN00046: 46 0.496422 0.557285 1.90572806 :BAN00047: 47 0.514659 0.657691 0.09545631 :BAN00048: 48 0.517831 0.681843 0.08309378 :BAN00049: 49 0.593415 0.754195 0.00000000 :BAN00050: 50 0.593881 0.754195 0.00000000 :BAN00051: 51 0.743715 0.835599 0.00000000 :BAN00052: 52 0.783533 0.836913 0.00000000 :BAN00053: 53 0.822346 0.842281 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1928 0.0261 2.1184 4.3052 0.0000 1.2987 1.2752 1.1692 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3614 0.3960 6.1205 0.4812 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.965472 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5905 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787706 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210482 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 5.0453 0.3840 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 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.481985 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834304842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243292516 Ry :2S 001: 2S -59.166904794 Ry :2PP001: 2P* -50.869176578 Ry :2P 001: 2P -49.951748890 Ry :3S 001: 3S -5.836329297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.952 0.000 0.000 -582.952 :1S 002: 1S -860.072672977 Ry :2S 002: 2S -108.205045346 Ry :2PP002: 2P* -96.561606895 Ry :2P 002: 2P -93.874321655 Ry :3S 002: 3S -12.961887953 Ry :3PP002: 3P* -9.050846140 Ry :3P 002: 3P -8.681794920 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545027812 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.050 0.000 0.000 -764.050 :1S 004: 1S -2844.675489186 Ry :2S 004: 2S -451.659644827 Ry :2PP004: 2P* -425.873955468 Ry :2P 004: 2P -395.508601719 Ry :3S 004: 3S -95.664422434 Ry :3PP004: 3P* -84.798466801 Ry :3P 004: 3P -78.879976989 Ry :3DD004: 3D* -59.858150235 Ry :3D 004: 3D -58.591990128 Ry :4S 004: 4S -18.370255508 Ry :4PP004: 4P* -14.373444755 Ry :4P 004: 4P -13.115680161 Ry :4DD004: 4D* -6.567258345 Ry :4D 004: 4D -6.349142595 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866377 0.000000 14883.120735 14888.987111 :RTO002: 2 39.249235 0.000000 34991.570670 35030.819905 :RTO003: 3 15.200844 0.000000 304.050007 319.250850 :RTO004: 4 321.201137 0.000000 350518.818915 350840.020052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213165 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213542 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001053 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000308 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001720 :DIS : CHARGE DISTANCE ( 0.0001720 for atom 4 spin 1) 0.0001168 :BIG check (qbig,qrms,qtot) 0.573D-04 0.915D-04 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0000779 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0000532 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.5209 Expected 0.4391 Next 0.7451 All 0.3654 :INFO : Bounds 0.400D+00 0.200D+00 0.134D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.646 RED 0.521 PRED 0.439 NEXT 0.745 :INFO : DMIXM and Projections 0.134D+00 0.745D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.148D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.995D-03 |PRATT|= 0.334D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213410 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479583 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.550 0.000 0.000 159.550 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 0.000 159.550 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 159.550000000 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 -------- --------- :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 = 0.55097E+00 :EFG001: EFG = 0.89370 *10**21 V / m**2 V20 TOT/SRF= 0.77396 -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 -0.44685 0.00000 0.00000 -0.44685 0.00000 0.00000 0.00000 -0.44685 0.00000 0.00000 -0.44685 0.00000 0.00000 0.00000 0.89370 0.00000 0.00000 0.89370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82861 *10**21 V / m**2 V20 TOT/SRF= -1.58362 -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 0.91431 0.00000 0.00000 0.91431 0.00000 0.00000 0.00000 0.91431 0.00000 0.00000 0.91431 0.00000 0.00000 0.00000 -1.82861 0.00000 0.00000 -1.82861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.07652 *10**21 V / m**2 V20 TOT/SRF= 0.93229 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53826 0.00000 0.00000 -0.53826 0.00000 0.00000 0.00000 -0.53826 0.00000 0.00000 -0.53826 0.00000 0.00000 0.00000 1.07652 0.00000 0.00000 1.07652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90171E-01 :EFG004: EFG = 3.49034 *10**21 V / m**2 V20 TOT/SRF= 3.02272 0.01218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74517 0.00000 0.00000 -1.74517 0.00000 0.00000 0.00000 -1.74517 0.00000 0.00000 -1.74517 0.00000 0.00000 0.00000 3.49034 0.00000 0.00000 3.49034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.242 0.000 0.000 742.242 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.554 0.000 0.000 885.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565269E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565269E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654127E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654127E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215452E-02 :DEN : DENSITY INTEGRALS = -19163.444933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63587 0.19843 -0.83430 v5,v5c,v5x -1.05124 -0.29083 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63483 v5,v5c,v5x 0.33450 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473737 -3.3473737 -3.3432702 -3.3432702 -3.3378026 :EIG00006: -3.3369313 -1.9687004 -1.9684580 -1.9679098 -1.9679098 :EIG00011: -1.9678525 -1.9678525 -1.9677063 -1.9676863 -1.9668813 :EIG00016: -1.9668357 -1.7311202 -1.7144517 -0.7940077 -0.6958970 :EIG00021: -0.5449066 -0.5449066 -0.5185105 -0.5098460 -0.5098460 :EIG00026: -0.4254595 -0.2544571 -0.1729301 0.2469939 0.2824498 :EIG00031: 0.2864385 0.3042140 0.3042140 0.3375378 0.3375378 :EIG00036: 0.3431065 0.3924889 0.4130989 0.4130989 0.4139666 :EIG00041: 0.4139666 0.4898980 0.5277835 0.5291130 0.5557425 :EIG00046: 0.5557425 0.5702458 0.6799399 0.7542034 0.7542034 :EIG00051: 0.7581241 0.7835509 0.8345214 0.8348835 0.8365509 :EIG00056: 0.8483842 0.8483842 0.8573629 0.8573629 0.8591973 :EIG00061: 0.8624470 0.8671052 0.8671052 0.8744772 0.8830228 :EIG00066: 0.8830228 0.9004502 0.9362767 0.9634130 0.9931587 :EIG00071: 1.0109488 1.0594999 1.0800760 1.0869773 1.0869773 :EIG00076: 1.1078237 1.1078237 1.1830757 1.2508663 1.2508663 :EIG00081: 1.2674492 1.3574211 1.4378386 1.4617449 1.4617449 :EIG00086: 1.5264921 1.5313191 1.5703457 1.5762677 1.5762677 :EIG00091: 1.6788801 1.6788801 1.6922767 1.7607708 1.8687734 :EIG00096: 1.9084254 1.9084254 1.9482267 1.9675533 1.9675533 :EIG00101: 1.9687302 1.9910246 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369620 0.421786 2.00000000 :BAN00039: 39 0.378320 0.439519 2.00000000 :BAN00040: 40 0.401588 0.441248 2.00000000 :BAN00041: 41 0.413967 0.458244 2.00000000 :BAN00042: 42 0.440510 0.494288 2.00000000 :BAN00043: 43 0.451270 0.527786 2.00000000 :BAN00044: 44 0.460391 0.546734 1.98164591 :BAN00045: 45 0.494396 0.557296 1.93404543 :BAN00046: 46 0.496430 0.557296 1.90570305 :BAN00047: 47 0.514657 0.657698 0.09547848 :BAN00048: 48 0.517837 0.681847 0.08312712 :BAN00049: 49 0.593419 0.754203 0.00000000 :BAN00050: 50 0.593885 0.754203 0.00000000 :BAN00051: 51 0.743724 0.835624 0.00000000 :BAN00052: 52 0.783551 0.836940 0.00000000 :BAN00053: 53 0.822368 0.842308 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1928 0.0261 2.1184 4.3052 0.0000 1.2986 1.2753 1.1693 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3614 0.3960 6.1205 0.4812 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.976461 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827098 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5906 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787535 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210504 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.481961 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833438431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243302790 Ry :2S 001: 2S -59.166908021 Ry :2PP001: 2P* -50.869180813 Ry :2P 001: 2P -49.951753033 Ry :3S 001: 3S -5.836321245 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.786 0.000 0.000 -582.786 :1S 002: 1S -860.072650677 Ry :2S 002: 2S -108.205024618 Ry :2PP002: 2P* -96.561585824 Ry :2P 002: 2P -93.874300632 Ry :3S 002: 3S -12.961875734 Ry :3PP002: 3P* -9.050834130 Ry :3P 002: 3P -8.681783129 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545015262 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.235 0.000 0.000 -764.235 :1S 004: 1S -2844.675408737 Ry :2S 004: 2S -451.659570912 Ry :2PP004: 2P* -425.873880255 Ry :2P 004: 2P -395.508526974 Ry :3S 004: 3S -95.664360317 Ry :3PP004: 3P* -84.798404057 Ry :3P 004: 3P -78.879914954 Ry :3DD004: 3D* -59.858086468 Ry :3D 004: 3D -58.591926595 Ry :4S 004: 4S -18.370212449 Ry :4PP004: 4P* -14.373402475 Ry :4P 004: 4P -13.115638987 Ry :4DD004: 4D* -6.567219377 Ry :4D 004: 4D -6.349103999 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866356 0.000000 14883.120981 14888.987338 :RTO002: 2 39.249312 0.000000 34991.570368 35030.819680 :RTO003: 3 15.200844 0.000000 304.050000 319.250845 :RTO004: 4 321.200198 0.000000 350518.816269 350840.016467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213256 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213410 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0001162 for atom 1 spin 1) 0.0000721 :BIG check (qbig,qrms,qtot) 0.387D-04 0.582D-04 0.721D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10709 DISTAN 0.0000601 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000416 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.7771 Expected 0.7451 Next 0.4458 All 0.7805 :INFO : Bounds 0.172D+00 0.200D+00 0.224D+00 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 3.431 RED 0.777 PRED 0.745 NEXT 0.446 :INFO : DMIXM and Projections 0.172D+00 0.446D+00 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.137D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.806D-03 |PRATT|= 0.330D-03 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213334 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.456 0.000 0.000 159.456 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 0.000 159.456 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 159.456000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.89557 *10**21 V / m**2 V20 TOT/SRF= 0.77559 -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 -0.44779 0.00000 0.00000 -0.44779 0.00000 0.00000 0.00000 -0.44779 0.00000 0.00000 -0.44779 0.00000 0.00000 0.00000 0.89557 0.00000 0.00000 0.89557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82594 *10**21 V / m**2 V20 TOT/SRF= -1.58131 -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 0.91297 0.00000 0.00000 0.91297 0.00000 0.00000 0.00000 0.91297 0.00000 0.00000 0.91297 0.00000 0.00000 0.00000 -1.82594 0.00000 0.00000 -1.82594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90177E-01 :EFG004: EFG = 3.49341 *10**21 V / m**2 V20 TOT/SRF= 3.02538 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74670 0.00000 0.00000 -1.74670 0.00000 0.00000 0.00000 -1.74670 0.00000 0.00000 -1.74670 0.00000 0.00000 0.00000 3.49341 0.00000 0.00000 3.49341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.646 0.000 0.000 741.646 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 885.685 0.000 0.000 885.685 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215148E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215148E-02 :DEN : DENSITY INTEGRALS = -19163.448008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19845 -0.83430 v5,v5c,v5x -1.05124 -0.29083 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473652 -3.3473652 -3.3432618 -3.3432618 -3.3377966 :EIG00006: -3.3369253 -1.9686902 -1.9684479 -1.9678997 -1.9678997 :EIG00011: -1.9678425 -1.9678425 -1.9676961 -1.9676762 -1.9668713 :EIG00016: -1.9668257 -1.7311123 -1.7144439 -0.7939985 -0.6958880 :EIG00021: -0.5448989 -0.5448989 -0.5185030 -0.5098385 -0.5098385 :EIG00026: -0.4254523 -0.2544507 -0.1729243 0.2470015 0.2824556 :EIG00031: 0.2864451 0.3042240 0.3042240 0.3375443 0.3375443 :EIG00036: 0.3431133 0.3924975 0.4131051 0.4131051 0.4139766 :EIG00041: 0.4139766 0.4899040 0.5277922 0.5291188 0.5557487 :EIG00046: 0.5557487 0.5702551 0.6799455 0.7542089 0.7542089 :EIG00051: 0.7581318 0.7835593 0.8345281 0.8348946 0.8365579 :EIG00056: 0.8483943 0.8483943 0.8573737 0.8573737 0.8592083 :EIG00061: 0.8624562 0.8671171 0.8671171 0.8744885 0.8830340 :EIG00066: 0.8830340 0.9004576 0.9362866 0.9634206 0.9931663 :EIG00071: 1.0109559 1.0595064 1.0800829 1.0869842 1.0869842 :EIG00076: 1.1078310 1.1078310 1.1830865 1.2508722 1.2508722 :EIG00081: 1.2674545 1.3574288 1.4378456 1.4617524 1.4617524 :EIG00086: 1.5264982 1.5313263 1.5703502 1.5762738 1.5762738 :EIG00091: 1.6788878 1.6788878 1.6922814 1.7607778 1.8687791 :EIG00096: 1.9084310 1.9084310 1.9482349 1.9675608 1.9675608 :EIG00101: 1.9687361 1.9910355 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369627 0.421794 2.00000000 :BAN00039: 39 0.378328 0.439526 2.00000000 :BAN00040: 40 0.401597 0.441254 2.00000000 :BAN00041: 41 0.413977 0.458252 2.00000000 :BAN00042: 42 0.440517 0.494294 2.00000000 :BAN00043: 43 0.451277 0.527795 2.00000000 :BAN00044: 44 0.460398 0.546739 1.98164673 :BAN00045: 45 0.494403 0.557302 1.93404395 :BAN00046: 46 0.496438 0.557302 1.90570579 :BAN00047: 47 0.514664 0.657705 0.09547762 :BAN00048: 48 0.517844 0.681853 0.08312591 :BAN00049: 49 0.593427 0.754209 0.00000000 :BAN00050: 50 0.593893 0.754209 0.00000000 :BAN00051: 51 0.743730 0.835635 0.00000000 :BAN00052: 52 0.783559 0.836951 0.00000000 :BAN00053: 53 0.822378 0.842319 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1928 0.0261 2.1184 4.3052 0.0000 1.2986 1.2753 1.1693 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3614 0.3960 6.1205 0.4812 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.975682 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3911 1.5906 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787304 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210313 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.482543 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832695630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243325716 Ry :2S 001: 2S -59.166914285 Ry :2PP001: 2P* -50.869189200 Ry :2P 001: 2P -49.951761229 Ry :3S 001: 3S -5.836313631 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.402 0.000 0.000 -582.402 :1S 002: 1S -860.072640209 Ry :2S 002: 2S -108.205013482 Ry :2PP002: 2P* -96.561574823 Ry :2P 002: 2P -93.874289616 Ry :3S 002: 3S -12.961865070 Ry :3PP002: 3P* -9.050823585 Ry :3P 002: 3P -8.681772641 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545013878 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.387 0.000 0.000 -764.387 :1S 004: 1S -2844.675371402 Ry :2S 004: 2S -451.659538416 Ry :2PP004: 2P* -425.873846850 Ry :2P 004: 2P -395.508493901 Ry :3S 004: 3S -95.664335395 Ry :3PP004: 3P* -84.798378738 Ry :3P 004: 3P -78.879890058 Ry :3DD004: 3D* -59.858060527 Ry :3D 004: 3D -58.591900797 Ry :4S 004: 4S -18.370196981 Ry :4PP004: 4P* -14.373387252 Ry :4P 004: 4P -13.115624166 Ry :4DD004: 4D* -6.567205286 Ry :4D 004: 4D -6.349090039 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866347 0.000000 14883.121398 14888.987745 :RTO002: 2 39.249310 0.000000 34991.570289 35030.819599 :RTO003: 3 15.200863 0.000000 304.050014 319.250877 :RTO004: 4 321.200078 0.000000 350518.814975 350840.015053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213273 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213334 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0000873 for atom 1 spin 1) 0.0000428 :BIG check (qbig,qrms,qtot) 0.291D-04 0.369D-04 0.428D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10706 DISTAN 0.0000322 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000314 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.6545 Expected 0.4458 Next 0.3550 All 0.7219 :INFO : Bounds 0.238D+00 0.200D+00 0.282D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 0.654 PRED 0.446 NEXT 0.355 :INFO : DMIXM and Projections 0.200D+00 0.355D+00 :DIRP : |BROYD|= 0.284D-03 |PRATT|= 0.853D-04 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.602D-03 |PRATT|= 0.277D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213319 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.244 0.000 0.000 159.244 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.298 0.000 0.000 121.298 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.244 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.298 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.298000000 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 = 0.55098E+00 :EFG001: EFG = 0.90397 *10**21 V / m**2 V20 TOT/SRF= 0.78286 -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 -0.45198 0.00000 0.00000 -0.45198 0.00000 0.00000 0.00000 -0.45198 0.00000 0.00000 -0.45198 0.00000 0.00000 0.00000 0.90397 0.00000 0.00000 0.90397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82327 *10**21 V / m**2 V20 TOT/SRF= -1.57900 -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 0.91163 0.00000 0.00000 0.91163 0.00000 0.00000 0.00000 0.91163 0.00000 0.00000 0.91163 0.00000 0.00000 0.00000 -1.82327 0.00000 0.00000 -1.82327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08092 *10**21 V / m**2 V20 TOT/SRF= 0.93611 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 1.08092 0.00000 0.00000 1.08092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49635 *10**21 V / m**2 V20 TOT/SRF= 3.02793 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74818 0.00000 0.00000 -1.74818 0.00000 0.00000 0.00000 -1.74818 0.00000 0.00000 -1.74818 0.00000 0.00000 0.00000 3.49635 0.00000 0.00000 3.49635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.219 0.000 0.000 741.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.594 0.000 0.000 885.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654351E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654351E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214968E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214968E-02 :DEN : DENSITY INTEGRALS = -19163.450222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05123 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473373 -3.3473373 -3.3432338 -3.3432338 -3.3377998 :EIG00006: -3.3369285 -1.9686884 -1.9684460 -1.9678983 -1.9678983 :EIG00011: -1.9678410 -1.9678410 -1.9676942 -1.9676743 -1.9668700 :EIG00016: -1.9668244 -1.7311058 -1.7144374 -0.7939932 -0.6958833 :EIG00021: -0.5448933 -0.5448933 -0.5184974 -0.5098329 -0.5098329 :EIG00026: -0.4254475 -0.2544464 -0.1729215 0.2470078 0.2824590 :EIG00031: 0.2864480 0.3042295 0.3042295 0.3375492 0.3375492 :EIG00036: 0.3431256 0.3925227 0.4131102 0.4131102 0.4139824 :EIG00041: 0.4139824 0.4899047 0.5278212 0.5291196 0.5557558 :EIG00046: 0.5557558 0.5702849 0.6799487 0.7542127 0.7542127 :EIG00051: 0.7581354 0.7835635 0.8345422 0.8349032 0.8365614 :EIG00056: 0.8484024 0.8484024 0.8573821 0.8573821 0.8592167 :EIG00061: 0.8624634 0.8671266 0.8671266 0.8744972 0.8830429 :EIG00066: 0.8830429 0.9004614 0.9362938 0.9634251 0.9931691 :EIG00071: 1.0109597 1.0595102 1.0800855 1.0869897 1.0869897 :EIG00076: 1.1078354 1.1078354 1.1830917 1.2508757 1.2508757 :EIG00081: 1.2674553 1.3574350 1.4378490 1.4617575 1.4617575 :EIG00086: 1.5265054 1.5313288 1.5703511 1.5762779 1.5762779 :EIG00091: 1.6788914 1.6788914 1.6922849 1.7607814 1.8687802 :EIG00096: 1.9084336 1.9084336 1.9482377 1.9675646 1.9675646 :EIG00101: 1.9687389 1.9910448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369635 0.421799 2.00000000 :BAN00039: 39 0.378338 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441261 2.00000000 :BAN00041: 41 0.413982 0.458271 2.00000000 :BAN00042: 42 0.440526 0.494295 2.00000000 :BAN00043: 43 0.451283 0.527824 2.00000000 :BAN00044: 44 0.460404 0.546740 1.98165757 :BAN00045: 45 0.494415 0.557309 1.93404040 :BAN00046: 46 0.496450 0.557309 1.90573580 :BAN00047: 47 0.514682 0.657711 0.09546142 :BAN00048: 48 0.517857 0.681858 0.08310481 :BAN00049: 49 0.593445 0.754213 0.00000000 :BAN00050: 50 0.593911 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835643 0.00000000 :BAN00052: 52 0.783563 0.836960 0.00000000 :BAN00053: 53 0.822385 0.842327 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1927 0.0261 2.1184 4.3052 0.0000 1.2987 1.2752 1.1692 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3614 0.3960 6.1204 0.4812 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.966176 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5906 0.3956 0.0566 0.4681 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787769 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210190 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.482754 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832044969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.160381525 = 26.1730674505 sum_i Sigma_oo(i)*n(i)/2= 81.9143361376 *n/2= 81.9176267119 :EORB -0.699302205492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243315054 Ry :2S 001: 2S -59.166894471 Ry :2PP001: 2P* -50.869170369 Ry :2P 001: 2P -49.951742314 Ry :3S 001: 3S -5.836295412 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.133 0.000 0.000 -582.133 :1S 002: 1S -860.072644038 Ry :2S 002: 2S -108.205016170 Ry :2PP002: 2P* -96.561577789 Ry :2P 002: 2P -93.874292547 Ry :3S 002: 3S -12.961863455 Ry :3PP002: 3P* -9.050821975 Ry :3P 002: 3P -8.681770965 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545014369 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.309 0.000 0.000 -764.309 :1S 004: 1S -2844.675355628 Ry :2S 004: 2S -451.659523547 Ry :2PP004: 2P* -425.873831854 Ry :2P 004: 2P -395.508478955 Ry :3S 004: 3S -95.664321578 Ry :3PP004: 3P* -84.798364856 Ry :3P 004: 3P -78.879876257 Ry :3DD004: 3D* -59.858046562 Ry :3D 004: 3D -58.591886855 Ry :4S 004: 4S -18.370185750 Ry :4PP004: 4P* -14.373376120 Ry :4P 004: 4P -13.115613176 Ry :4DD004: 4D* -6.567194625 Ry :4D 004: 4D -6.349079431 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866325 0.000000 14883.121440 14888.987765 :RTO002: 2 39.249290 0.000000 34991.570385 35030.819675 :RTO003: 3 15.200877 0.000000 304.050023 319.250899 :RTO004: 4 321.199867 0.000000 350518.814713 350840.014580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263688 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213319 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965800 :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 = 0.0000097 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000229 :DIS : CHARGE DISTANCE ( 0.0000229 for atom 4 spin 1) 0.0000173 :BIG check (qbig,qrms,qtot) 0.765D-05 0.127D-04 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10688 DISTAN 0.0000180 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0000086 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.4409 Expected 0.3550 Next 0.4165 All 0.3084 :INFO : Bounds 0.400D+00 0.200D+00 0.240D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.161 RED 0.441 PRED 0.355 NEXT 0.416 :INFO : DMIXM and Projections 0.200D+00 0.416D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.441D-04 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.847D-04 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213312 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.086 0.000 0.000 159.086 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.285 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.086 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.285000000 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 = 0.55098E+00 :EFG001: EFG = 0.90559 *10**21 V / m**2 V20 TOT/SRF= 0.78426 -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 -0.45280 0.00000 0.00000 -0.45280 0.00000 0.00000 0.00000 -0.45280 0.00000 0.00000 -0.45280 0.00000 0.00000 0.00000 0.90559 0.00000 0.00000 0.90559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82230 *10**21 V / m**2 V20 TOT/SRF= -1.57816 -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 0.91115 0.00000 0.00000 0.91115 0.00000 0.00000 0.00000 0.91115 0.00000 0.00000 0.91115 0.00000 0.00000 0.00000 -1.82230 0.00000 0.00000 -1.82230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08069 *10**21 V / m**2 V20 TOT/SRF= 0.93590 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54034 0.00000 0.00000 -0.54034 0.00000 0.00000 0.00000 -0.54034 0.00000 0.00000 -0.54034 0.00000 0.00000 0.00000 1.08069 0.00000 0.00000 1.08069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49570 *10**21 V / m**2 V20 TOT/SRF= 3.02737 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74785 0.00000 0.00000 -1.74785 0.00000 0.00000 0.00000 -1.74785 0.00000 0.00000 -1.74785 0.00000 0.00000 0.00000 3.49570 0.00000 0.00000 3.49570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.248 0.000 0.000 741.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.559 0.000 0.000 885.559 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654240E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214918E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214918E-02 :DEN : DENSITY INTEGRALS = -19163.450469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05123 -0.29082 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473395 -3.3473395 -3.3432360 -3.3432360 -3.3378034 :EIG00006: -3.3369321 -1.9686857 -1.9684433 -1.9678963 -1.9678963 :EIG00011: -1.9678390 -1.9678390 -1.9676915 -1.9676716 -1.9668684 :EIG00016: -1.9668227 -1.7311029 -1.7144344 -0.7939914 -0.6958818 :EIG00021: -0.5448911 -0.5448911 -0.5184951 -0.5098305 -0.5098305 :EIG00026: -0.4254454 -0.2544448 -0.1729201 0.2470086 0.2824590 :EIG00031: 0.2864496 0.3042308 0.3042308 0.3375488 0.3375488 :EIG00036: 0.3431259 0.3925218 0.4131103 0.4131103 0.4139835 :EIG00041: 0.4139835 0.4899024 0.5278195 0.5291177 0.5557547 :EIG00046: 0.5557547 0.5702831 0.6799495 0.7542126 0.7542126 :EIG00051: 0.7581366 0.7835661 0.8345419 0.8349063 0.8365625 :EIG00056: 0.8484060 0.8484060 0.8573858 0.8573858 0.8592204 :EIG00061: 0.8624667 0.8671306 0.8671306 0.8745008 0.8830468 :EIG00066: 0.8830468 0.9004626 0.9362966 0.9634261 0.9931714 :EIG00071: 1.0109610 1.0595107 1.0800872 1.0869910 1.0869910 :EIG00076: 1.1078370 1.1078370 1.1830923 1.2508770 1.2508770 :EIG00081: 1.2674564 1.3574367 1.4378502 1.4617579 1.4617579 :EIG00086: 1.5265065 1.5313289 1.5703529 1.5762783 1.5762783 :EIG00091: 1.6788918 1.6788918 1.6922848 1.7607827 1.8687806 :EIG00096: 1.9084344 1.9084344 1.9482389 1.9675650 1.9675650 :EIG00101: 1.9687395 1.9910455 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369635 0.421801 2.00000000 :BAN00039: 39 0.378338 0.439532 2.00000000 :BAN00040: 40 0.401603 0.441260 2.00000000 :BAN00041: 41 0.413983 0.458269 2.00000000 :BAN00042: 42 0.440525 0.494293 2.00000000 :BAN00043: 43 0.451282 0.527822 2.00000000 :BAN00044: 44 0.460404 0.546739 1.98165857 :BAN00045: 45 0.494413 0.557308 1.93404191 :BAN00046: 46 0.496449 0.557308 1.90573746 :BAN00047: 47 0.514682 0.657711 0.09546011 :BAN00048: 48 0.517856 0.681859 0.08310195 :BAN00049: 49 0.593443 0.754213 0.00000000 :BAN00050: 50 0.593909 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835646 0.00000000 :BAN00052: 52 0.783566 0.836963 0.00000000 :BAN00053: 53 0.822388 0.842331 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1912 0.0261 2.1185 4.3053 0.0000 1.2988 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.768795 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839454 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499223 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498292 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829827653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243308656 Ry :2S 001: 2S -59.166894918 Ry :2PP001: 2P* -50.869169969 Ry :2P 001: 2P -49.951741988 Ry :3S 001: 3S -5.836298263 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.142 0.000 0.000 -582.142 :1S 002: 1S -860.072645256 Ry :2S 002: 2S -108.205017237 Ry :2PP002: 2P* -96.561578975 Ry :2P 002: 2P -93.874293717 Ry :3S 002: 3S -12.961861217 Ry :3PP002: 3P* -9.050819736 Ry :3P 002: 3P -8.681768671 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008501 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.263 0.000 0.000 -764.263 :1S 004: 1S -2844.675359674 Ry :2S 004: 2S -451.659525898 Ry :2PP004: 2P* -425.873834621 Ry :2P 004: 2P -395.508481578 Ry :3S 004: 3S -95.664320272 Ry :3PP004: 3P* -84.798363722 Ry :3P 004: 3P -78.879874958 Ry :3DD004: 3D* -59.858045746 Ry :3D 004: 3D -58.591885977 Ry :4S 004: 4S -18.370181870 Ry :4PP004: 4P* -14.373372201 Ry :4P 004: 4P -13.115609172 Ry :4DD004: 4D* -6.567190573 Ry :4D 004: 4D -6.349075361 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865925 0.000000 14883.121321 14888.987246 :RTO002: 2 39.251147 0.000000 34991.570474 35030.821621 :RTO003: 3 15.200893 0.000000 304.050018 319.250911 :RTO004: 4 321.200376 0.000000 350518.815148 350840.015525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214387 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213312 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000846 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000928 :DIS : CHARGE DISTANCE ( 0.0009700 for atom 1 spin 1) 0.0004081 :BIG check (qbig,qrms,qtot) 0.323D-03 0.386D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10675 DISTAN 0.0002768 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004705 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 40.0493 Expected 0.4165 Next 0.0205 All 47.1169 :INFO : Bounds 0.100D+00 0.200D+00 0.488D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.192 RED 40.049 PRED 0.416 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.205D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.342D-03 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.200D-02 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.106 0.000 0.000 159.106 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.296 0.000 0.000 121.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.106 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.296000000 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 = 0.55098E+00 :EFG001: EFG = 0.90281 *10**21 V / m**2 V20 TOT/SRF= 0.78186 -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 -0.45141 0.00000 0.00000 -0.45141 0.00000 0.00000 0.00000 -0.45141 0.00000 0.00000 -0.45141 0.00000 0.00000 0.00000 0.90281 0.00000 0.00000 0.90281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82363 *10**21 V / m**2 V20 TOT/SRF= -1.57931 -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 0.91182 0.00000 0.00000 0.91182 0.00000 0.00000 0.00000 0.91182 0.00000 0.00000 0.91182 0.00000 0.00000 0.00000 -1.82363 0.00000 0.00000 -1.82363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08058 *10**21 V / m**2 V20 TOT/SRF= 0.93581 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 1.08058 0.00000 0.00000 1.08058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49581 *10**21 V / m**2 V20 TOT/SRF= 3.02746 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74790 0.00000 0.00000 -1.74790 0.00000 0.00000 0.00000 -1.74790 0.00000 0.00000 -1.74790 0.00000 0.00000 0.00000 3.49581 0.00000 0.00000 3.49581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.297 0.000 0.000 741.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.576 0.000 0.000 885.576 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654319E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214984E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214984E-02 :DEN : DENSITY INTEGRALS = -19163.449891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05123 -0.29082 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473441 -3.3473441 -3.3432406 -3.3432406 -3.3378012 :EIG00006: -3.3369299 -1.9686886 -1.9684463 -1.9678986 -1.9678986 :EIG00011: -1.9678413 -1.9678413 -1.9676945 -1.9676746 -1.9668704 :EIG00016: -1.9668248 -1.7311057 -1.7144373 -0.7939929 -0.6958829 :EIG00021: -0.5448931 -0.5448931 -0.5184974 -0.5098327 -0.5098327 :EIG00026: -0.4254473 -0.2544475 -0.1729223 0.2470071 0.2824576 :EIG00031: 0.2864486 0.3042296 0.3042296 0.3375475 0.3375475 :EIG00036: 0.3431229 0.3925167 0.4131085 0.4131085 0.4139823 :EIG00041: 0.4139823 0.4899029 0.5278141 0.5291181 0.5557533 :EIG00046: 0.5557533 0.5702778 0.6799482 0.7542114 0.7542114 :EIG00051: 0.7581350 0.7835636 0.8345387 0.8349031 0.8365608 :EIG00056: 0.8484024 0.8484024 0.8573820 0.8573820 0.8592166 :EIG00061: 0.8624633 0.8671264 0.8671264 0.8744971 0.8830428 :EIG00066: 0.8830428 0.9004615 0.9362935 0.9634249 0.9931692 :EIG00071: 1.0109599 1.0595093 1.0800856 1.0869888 1.0869888 :EIG00076: 1.1078351 1.1078351 1.1830911 1.2508753 1.2508753 :EIG00081: 1.2674555 1.3574340 1.4378483 1.4617565 1.4617565 :EIG00086: 1.5265037 1.5313285 1.5703508 1.5762768 1.5762768 :EIG00091: 1.6788911 1.6788911 1.6922834 1.7607808 1.8687798 :EIG00096: 1.9084330 1.9084330 1.9482375 1.9675639 1.9675639 :EIG00101: 1.9687385 1.9910435 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369633 0.421799 2.00000000 :BAN00039: 39 0.378336 0.439531 2.00000000 :BAN00040: 40 0.401602 0.441259 2.00000000 :BAN00041: 41 0.413982 0.458266 2.00000000 :BAN00042: 42 0.440523 0.494293 2.00000000 :BAN00043: 43 0.451281 0.527817 2.00000000 :BAN00044: 44 0.460402 0.546739 1.98165581 :BAN00045: 45 0.494409 0.557306 1.93404191 :BAN00046: 46 0.496447 0.557306 1.90573051 :BAN00047: 47 0.514678 0.657709 0.09546402 :BAN00048: 48 0.517853 0.681857 0.08310775 :BAN00049: 49 0.593440 0.754211 0.00000000 :BAN00050: 50 0.593906 0.754211 0.00000000 :BAN00051: 51 0.743733 0.835643 0.00000000 :BAN00052: 52 0.783564 0.836960 0.00000000 :BAN00053: 53 0.822385 0.842327 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1912 0.0261 2.1185 4.3053 0.0000 1.2988 1.2688 1.1707 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.770914 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839353 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210036 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499226 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498392 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.830021424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243315377 Ry :2S 001: 2S -59.166898409 Ry :2PP001: 2P* -50.869173871 Ry :2P 001: 2P -49.951745854 Ry :3S 001: 3S -5.836300559 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.177 0.000 0.000 -582.177 :1S 002: 1S -860.072644355 Ry :2S 002: 2S -108.205016649 Ry :2PP002: 2P* -96.561578250 Ry :2P 002: 2P -93.874293010 Ry :3S 002: 3S -12.961863789 Ry :3PP002: 3P* -9.050822304 Ry :3P 002: 3P -8.681771290 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545012402 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.288 0.000 0.000 -764.288 :1S 004: 1S -2844.675358446 Ry :2S 004: 2S -451.659525886 Ry :2PP004: 2P* -425.873834293 Ry :2P 004: 2P -395.508481358 Ry :3S 004: 3S -95.664323049 Ry :3PP004: 3P* -84.798366371 Ry :3P 004: 3P -78.879877726 Ry :3DD004: 3D* -59.858048151 Ry :3D 004: 3D -58.591888428 Ry :4S 004: 4S -18.370186236 Ry :4PP004: 4P* -14.373376579 Ry :4P 004: 4P -13.115613591 Ry :4DD004: 4D* -6.567194967 Ry :4D 004: 4D -6.349079760 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865933 0.000000 14883.121385 14888.987318 :RTO002: 2 39.251195 0.000000 34991.570395 35030.821590 :RTO003: 3 15.200900 0.000000 304.050021 319.250921 :RTO004: 4 321.200528 0.000000 350518.814840 350840.015368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214397 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000864 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000971 :DIS : CHARGE DISTANCE ( 0.0009678 for atom 1 spin 1) 0.0004097 :BIG check (qbig,qrms,qtot) 0.323D-03 0.386D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10688 DISTAN 0.0002732 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004662 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9890 Expected 0.0205 Next 0.0076 All 0.9907 :INFO : Bounds 0.101D+00 0.200D+00 0.132D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.989 PRED 0.020 NEXT 0.008 :INFO : DMIXM and Projections 0.101D+00 0.758D-02 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.350D-03 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.200D-02 ANGLE= 127.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.120 0.000 0.000 159.120 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.288 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.120 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.120000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.288000000 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 = 0.55099E+00 :EFG001: EFG = 0.90659 *10**21 V / m**2 V20 TOT/SRF= 0.78513 -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 -0.45330 0.00000 0.00000 -0.45330 0.00000 0.00000 0.00000 -0.45330 0.00000 0.00000 -0.45330 0.00000 0.00000 0.00000 0.90659 0.00000 0.00000 0.90659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82210 *10**21 V / m**2 V20 TOT/SRF= -1.57798 -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 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 -1.82210 0.00000 0.00000 -1.82210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08036 *10**21 V / m**2 V20 TOT/SRF= 0.93562 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 1.08036 0.00000 0.00000 1.08036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90180E-01 :EFG004: EFG = 3.49520 *10**21 V / m**2 V20 TOT/SRF= 3.02693 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74760 0.00000 0.00000 -1.74760 0.00000 0.00000 0.00000 -1.74760 0.00000 0.00000 -1.74760 0.00000 0.00000 0.00000 3.49520 0.00000 0.00000 3.49520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.307 0.000 0.000 741.307 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 885.520 0.000 0.000 885.520 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214945E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214945E-02 :DEN : DENSITY INTEGRALS = -19163.450253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473351 -3.3473351 -3.3432316 -3.3432316 -3.3378028 :EIG00006: -3.3369315 -1.9686863 -1.9684439 -1.9678971 -1.9678971 :EIG00011: -1.9678398 -1.9678398 -1.9676921 -1.9676722 -1.9668691 :EIG00016: -1.9668235 -1.7311041 -1.7144355 -0.7939933 -0.6958839 :EIG00021: -0.5448923 -0.5448923 -0.5184961 -0.5098317 -0.5098317 :EIG00026: -0.4254465 -0.2544442 -0.1729198 0.2470079 0.2824597 :EIG00031: 0.2864479 0.3042287 0.3042287 0.3375498 0.3375498 :EIG00036: 0.3431274 0.3925259 0.4131114 0.4131114 0.4139817 :EIG00041: 0.4139817 0.4899034 0.5278242 0.5291184 0.5557564 :EIG00046: 0.5557564 0.5702876 0.6799493 0.7542131 0.7542131 :EIG00051: 0.7581360 0.7835650 0.8345440 0.8349048 0.8365622 :EIG00056: 0.8484047 0.8484047 0.8573846 0.8573846 0.8592190 :EIG00061: 0.8624658 0.8671293 0.8671293 0.8744995 0.8830455 :EIG00066: 0.8830455 0.9004612 0.9362957 0.9634249 0.9931706 :EIG00071: 1.0109596 1.0595108 1.0800864 1.0869909 1.0869909 :EIG00076: 1.1078364 1.1078364 1.1830911 1.2508766 1.2508766 :EIG00081: 1.2674557 1.3574369 1.4378502 1.4617575 1.4617575 :EIG00086: 1.5265076 1.5313278 1.5703533 1.5762787 1.5762787 :EIG00091: 1.6788907 1.6788907 1.6922857 1.7607827 1.8687803 :EIG00096: 1.9084343 1.9084343 1.9482381 1.9675644 1.9675644 :EIG00101: 1.9687389 1.9910448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421799 2.00000000 :BAN00039: 39 0.378338 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458273 2.00000000 :BAN00042: 42 0.440527 0.494294 2.00000000 :BAN00043: 43 0.451283 0.527827 2.00000000 :BAN00044: 44 0.460404 0.546740 1.98165997 :BAN00045: 45 0.494416 0.557310 1.93404069 :BAN00046: 46 0.496451 0.557310 1.90574143 :BAN00047: 47 0.514685 0.657712 0.09545812 :BAN00048: 48 0.517858 0.681859 0.08309979 :BAN00049: 49 0.593446 0.754213 0.00000000 :BAN00050: 50 0.593912 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835644 0.00000000 :BAN00052: 52 0.783565 0.836962 0.00000000 :BAN00053: 53 0.822387 0.842329 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1911 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767651 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839606 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421441 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210075 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499225 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498148 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829808019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243302490 Ry :2S 001: 2S -59.166890358 Ry :2PP001: 2P* -50.869165200 Ry :2P 001: 2P -49.951737238 Ry :3S 001: 3S -5.836295068 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.181 0.000 0.000 -582.181 :1S 002: 1S -860.072646568 Ry :2S 002: 2S -108.205018606 Ry :2PP002: 2P* -96.561580348 Ry :2P 002: 2P -93.874295089 Ry :3S 002: 3S -12.961861968 Ry :3PP002: 3P* -9.050820472 Ry :3P 002: 3P -8.681769389 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545009299 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.221 0.000 0.000 -764.221 :1S 004: 1S -2844.675365707 Ry :2S 004: 2S -451.659531044 Ry :2PP004: 2P* -425.873839957 Ry :2P 004: 2P -395.508486847 Ry :3S 004: 3S -95.664323783 Ry :3PP004: 3P* -84.798367314 Ry :3P 004: 3P -78.879878467 Ry :3DD004: 3D* -59.858049476 Ry :3D 004: 3D -58.591889678 Ry :4S 004: 4S -18.370183762 Ry :4PP004: 4P* -14.373374053 Ry :4P 004: 4P -13.115610957 Ry :4DD004: 4D* -6.567192258 Ry :4D 004: 4D -6.349077027 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865912 0.000000 14883.121270 14888.987182 :RTO002: 2 39.251142 0.000000 34991.570495 35030.821638 :RTO003: 3 15.200892 0.000000 304.050015 319.250907 :RTO004: 4 321.200380 0.000000 350518.815397 350840.015778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000919 :DIS : CHARGE DISTANCE ( 0.0009851 for atom 1 spin 1) 0.0004131 :BIG check (qbig,qrms,qtot) 0.328D-03 0.391D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10672 DISTAN 0.0002805 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004764 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 1.0244 Expected 0.0076 Next 0.0079 All 1.0221 :INFO : Bounds 0.988D-01 0.200D+00 0.127D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 3.277 RED 1.024 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.988D-01 0.789D-02 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.352D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.741D-04 |PRATT|= 0.200D-02 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213307 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.126 0.000 0.000 159.126 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 0.000 159.126 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 159.126000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.90633 *10**21 V / m**2 V20 TOT/SRF= 0.78490 -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 -0.45316 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 = 0.34435E+00 :EFG002: EFG = -1.82223 *10**21 V / m**2 V20 TOT/SRF= -1.57809 -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 0.91111 0.00000 0.00000 0.91111 0.00000 0.00000 0.00000 0.91111 0.00000 0.00000 0.91111 0.00000 0.00000 0.00000 -1.82223 0.00000 0.00000 -1.82223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08041 *10**21 V / m**2 V20 TOT/SRF= 0.93566 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54021 0.00000 0.00000 -0.54021 0.00000 0.00000 0.00000 -0.54021 0.00000 0.00000 -0.54021 0.00000 0.00000 0.00000 1.08041 0.00000 0.00000 1.08041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49535 *10**21 V / m**2 V20 TOT/SRF= 3.02706 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74767 0.00000 0.00000 -1.74767 0.00000 0.00000 0.00000 -1.74767 0.00000 0.00000 -1.74767 0.00000 0.00000 0.00000 3.49535 0.00000 0.00000 3.49535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.293 0.000 0.000 741.293 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 885.517 0.000 0.000 885.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654202E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654202E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214936E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214936E-02 :DEN : DENSITY INTEGRALS = -19163.450438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473361 -3.3473361 -3.3432326 -3.3432326 -3.3378029 :EIG00006: -3.3369316 -1.9686865 -1.9684442 -1.9678973 -1.9678973 :EIG00011: -1.9678400 -1.9678400 -1.9676924 -1.9676724 -1.9668694 :EIG00016: -1.9668237 -1.7311032 -1.7144346 -0.7939925 -0.6958831 :EIG00021: -0.5448915 -0.5448915 -0.5184954 -0.5098308 -0.5098308 :EIG00026: -0.4254459 -0.2544446 -0.1729201 0.2470082 0.2824593 :EIG00031: 0.2864486 0.3042296 0.3042296 0.3375494 0.3375494 :EIG00036: 0.3431270 0.3925247 0.4131109 0.4131109 0.4139824 :EIG00041: 0.4139824 0.4899031 0.5278230 0.5291182 0.5557559 :EIG00046: 0.5557559 0.5702865 0.6799494 0.7542129 0.7542129 :EIG00051: 0.7581364 0.7835657 0.8345434 0.8349060 0.8365623 :EIG00056: 0.8484059 0.8484059 0.8573857 0.8573857 0.8592201 :EIG00061: 0.8624667 0.8671304 0.8671304 0.8745006 0.8830467 :EIG00066: 0.8830467 0.9004619 0.9362966 0.9634256 0.9931712 :EIG00071: 1.0109604 1.0595108 1.0800867 1.0869910 1.0869910 :EIG00076: 1.1078368 1.1078368 1.1830915 1.2508768 1.2508768 :EIG00081: 1.2674560 1.3574368 1.4378500 1.4617577 1.4617577 :EIG00086: 1.5265072 1.5313282 1.5703529 1.5762785 1.5762785 :EIG00091: 1.6788911 1.6788911 1.6922852 1.7607827 1.8687803 :EIG00096: 1.9084343 1.9084343 1.9482384 1.9675645 1.9675645 :EIG00101: 1.9687392 1.9910452 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421800 2.00000000 :BAN00039: 39 0.378338 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441261 2.00000000 :BAN00041: 41 0.413982 0.458272 2.00000000 :BAN00042: 42 0.440527 0.494293 2.00000000 :BAN00043: 43 0.451283 0.527826 2.00000000 :BAN00044: 44 0.460404 0.546739 1.98165961 :BAN00045: 45 0.494416 0.557309 1.93404096 :BAN00046: 46 0.496450 0.557309 1.90574044 :BAN00047: 47 0.514684 0.657711 0.09545859 :BAN00048: 48 0.517857 0.681859 0.08310040 :BAN00049: 49 0.593445 0.754213 0.00000000 :BAN00050: 50 0.593911 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835646 0.00000000 :BAN00052: 52 0.783566 0.836963 0.00000000 :BAN00053: 53 0.822388 0.842330 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1912 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767937 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839584 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421441 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210074 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499224 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498176 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829810550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243302595 Ry :2S 001: 2S -59.166890450 Ry :2PP001: 2P* -50.869165284 Ry :2P 001: 2P -49.951737322 Ry :3S 001: 3S -5.836295731 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.171 0.000 0.000 -582.171 :1S 002: 1S -860.072646829 Ry :2S 002: 2S -108.205018823 Ry :2PP002: 2P* -96.561580571 Ry :2P 002: 2P -93.874295312 Ry :3S 002: 3S -12.961862199 Ry :3PP002: 3P* -9.050820704 Ry :3P 002: 3P -8.681769623 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008656 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.221 0.000 0.000 -764.221 :1S 004: 1S -2844.675362582 Ry :2S 004: 2S -451.659528201 Ry :2PP004: 2P* -425.873837052 Ry :2P 004: 2P -395.508483964 Ry :3S 004: 3S -95.664321499 Ry :3PP004: 3P* -84.798365002 Ry :3P 004: 3P -78.879876185 Ry :3DD004: 3D* -59.858047116 Ry :3D 004: 3D -58.591887328 Ry :4S 004: 4S -18.370182151 Ry :4PP004: 4P* -14.373372466 Ry :4P 004: 4P -13.115609406 Ry :4DD004: 4D* -6.567190771 Ry :4D 004: 4D -6.349075551 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865917 0.000000 14883.121261 14888.987179 :RTO002: 2 39.251147 0.000000 34991.570497 35030.821644 :RTO003: 3 15.200892 0.000000 304.050015 319.250908 :RTO004: 4 321.200350 0.000000 350518.815285 350840.015635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214406 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213307 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0009814 for atom 1 spin 1) 0.0004116 :BIG check (qbig,qrms,qtot) 0.327D-03 0.390D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10674 DISTAN 0.0002794 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004746 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9961 Expected 0.0079 Next 0.0072 All 0.9962 :INFO : Bounds 0.991D-01 0.200D+00 0.139D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.271 RED 0.996 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.991D-01 0.718D-02 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.351D-03 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.503D-04 |PRATT|= 0.200D-02 ANGLE= 141.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.122 0.000 0.000 159.122 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.296 0.000 0.000 121.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.122 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.296000000 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 = 0.55099E+00 :EFG001: EFG = 0.90665 *10**21 V / m**2 V20 TOT/SRF= 0.78518 -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 -0.45332 0.00000 0.00000 -0.45332 0.00000 0.00000 0.00000 -0.45332 0.00000 0.00000 -0.45332 0.00000 0.00000 0.00000 0.90665 0.00000 0.00000 0.90665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82206 *10**21 V / m**2 V20 TOT/SRF= -1.57795 -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 0.91103 0.00000 0.00000 0.91103 0.00000 0.00000 0.00000 0.91103 0.00000 0.00000 0.91103 0.00000 0.00000 0.00000 -1.82206 0.00000 0.00000 -1.82206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08046 *10**21 V / m**2 V20 TOT/SRF= 0.93570 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 1.08046 0.00000 0.00000 1.08046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90180E-01 :EFG004: EFG = 3.49535 *10**21 V / m**2 V20 TOT/SRF= 3.02706 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74767 0.00000 0.00000 -1.74767 0.00000 0.00000 0.00000 -1.74767 0.00000 0.00000 -1.74767 0.00000 0.00000 0.00000 3.49535 0.00000 0.00000 3.49535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.288 0.000 0.000 741.288 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 885.518 0.000 0.000 885.518 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565303E-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 0.4214937E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214937E-02 :DEN : DENSITY INTEGRALS = -19163.450185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473351 -3.3473351 -3.3432316 -3.3432316 -3.3378031 :EIG00006: -3.3369318 -1.9686865 -1.9684441 -1.9678972 -1.9678972 :EIG00011: -1.9678399 -1.9678399 -1.9676923 -1.9676724 -1.9668693 :EIG00016: -1.9668236 -1.7311043 -1.7144358 -0.7939931 -0.6958836 :EIG00021: -0.5448925 -0.5448925 -0.5184963 -0.5098318 -0.5098318 :EIG00026: -0.4254466 -0.2544442 -0.1729198 0.2470081 0.2824597 :EIG00031: 0.2864481 0.3042290 0.3042290 0.3375497 0.3375497 :EIG00036: 0.3431275 0.3925259 0.4131114 0.4131114 0.4139819 :EIG00041: 0.4139819 0.4899033 0.5278242 0.5291183 0.5557563 :EIG00046: 0.5557563 0.5702877 0.6799494 0.7542131 0.7542131 :EIG00051: 0.7581359 0.7835648 0.8345440 0.8349044 0.8365623 :EIG00056: 0.8484042 0.8484042 0.8573841 0.8573841 0.8592185 :EIG00061: 0.8624654 0.8671287 0.8671287 0.8744990 0.8830449 :EIG00066: 0.8830449 0.9004612 0.9362953 0.9634249 0.9931703 :EIG00071: 1.0109595 1.0595108 1.0800865 1.0869910 1.0869910 :EIG00076: 1.1078363 1.1078363 1.1830914 1.2508766 1.2508766 :EIG00081: 1.2674557 1.3574370 1.4378503 1.4617576 1.4617576 :EIG00086: 1.5265077 1.5313279 1.5703532 1.5762787 1.5762787 :EIG00091: 1.6788909 1.6788909 1.6922857 1.7607827 1.8687804 :EIG00096: 1.9084344 1.9084344 1.9482382 1.9675646 1.9675646 :EIG00101: 1.9687390 1.9910450 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421799 2.00000000 :BAN00039: 39 0.378339 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458273 2.00000000 :BAN00042: 42 0.440527 0.494294 2.00000000 :BAN00043: 43 0.451283 0.527827 2.00000000 :BAN00044: 44 0.460404 0.546739 1.98166005 :BAN00045: 45 0.494416 0.557310 1.93404079 :BAN00046: 46 0.496451 0.557310 1.90574163 :BAN00047: 47 0.514685 0.657712 0.09545800 :BAN00048: 48 0.517858 0.681859 0.08309953 :BAN00049: 49 0.593446 0.754213 0.00000000 :BAN00050: 50 0.593912 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835644 0.00000000 :BAN00052: 52 0.783565 0.836961 0.00000000 :BAN00053: 53 0.822386 0.842329 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1911 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767564 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839589 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421441 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210066 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499226 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498176 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829811416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243303587 Ry :2S 001: 2S -59.166890878 Ry :2PP001: 2P* -50.869165794 Ry :2P 001: 2P -49.951737825 Ry :3S 001: 3S -5.836295160 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.169 0.000 0.000 -582.169 :1S 002: 1S -860.072646782 Ry :2S 002: 2S -108.205018753 Ry :2PP002: 2P* -96.561580502 Ry :2P 002: 2P -93.874295243 Ry :3S 002: 3S -12.961862152 Ry :3PP002: 3P* -9.050820656 Ry :3P 002: 3P -8.681769574 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545009513 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.221 0.000 0.000 -764.221 :1S 004: 1S -2844.675365581 Ry :2S 004: 2S -451.659531165 Ry :2PP004: 2P* -425.873840026 Ry :2P 004: 2P -395.508486934 Ry :3S 004: 3S -95.664324316 Ry :3PP004: 3P* -84.798367828 Ry :3P 004: 3P -78.879878999 Ry :3DD004: 3D* -59.858049957 Ry :3D 004: 3D -58.591890165 Ry :4S 004: 4S -18.370184485 Ry :4PP004: 4P* -14.373374769 Ry :4P 004: 4P -13.115611669 Ry :4DD004: 4D* -6.567192946 Ry :4D 004: 4D -6.349077712 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865912 0.000000 14883.121285 14888.987197 :RTO002: 2 39.251148 0.000000 34991.570493 35030.821641 :RTO003: 3 15.200893 0.000000 304.050016 319.250909 :RTO004: 4 321.200417 0.000000 350518.815374 350840.015790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214407 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000863 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000937 :DIS : CHARGE DISTANCE ( 0.0009846 for atom 1 spin 1) 0.0004137 :BIG check (qbig,qrms,qtot) 0.328D-03 0.391D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10672 DISTAN 0.0002800 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004761 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0026 Expected 0.0072 Next 0.0087 All 1.0030 :INFO : Bounds 0.988D-01 0.200D+00 0.115D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 3.301 RED 1.003 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.988D-01 0.872D-02 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.354D-03 ANGLE= 97.4 DEGREES :DIRB : |BROYD|= 0.643D-04 |PRATT|= 0.200D-02 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.119 0.000 0.000 159.119 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.297 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.119 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.297000000 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 = 0.55099E+00 :EFG001: EFG = 0.90648 *10**21 V / m**2 V20 TOT/SRF= 0.78504 -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 -0.45324 0.00000 0.00000 -0.45324 0.00000 0.00000 0.00000 -0.45324 0.00000 0.00000 -0.45324 0.00000 0.00000 0.00000 0.90648 0.00000 0.00000 0.90648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82206 *10**21 V / m**2 V20 TOT/SRF= -1.57795 -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 0.91103 0.00000 0.00000 0.91103 0.00000 0.00000 0.00000 0.91103 0.00000 0.00000 0.91103 0.00000 0.00000 0.00000 -1.82206 0.00000 0.00000 -1.82206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08033 *10**21 V / m**2 V20 TOT/SRF= 0.93559 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 1.08033 0.00000 0.00000 1.08033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49514 *10**21 V / m**2 V20 TOT/SRF= 3.02688 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74757 0.00000 0.00000 -1.74757 0.00000 0.00000 0.00000 -1.74757 0.00000 0.00000 -1.74757 0.00000 0.00000 0.00000 3.49514 0.00000 0.00000 3.49514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.301 0.000 0.000 741.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.476 0.000 0.000 885.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654179E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654179E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214914E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214914E-02 :DEN : DENSITY INTEGRALS = -19163.450044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473357 -3.3473357 -3.3432322 -3.3432322 -3.3378026 :EIG00006: -3.3369313 -1.9686877 -1.9684454 -1.9678986 -1.9678986 :EIG00011: -1.9678413 -1.9678413 -1.9676936 -1.9676736 -1.9668707 :EIG00016: -1.9668250 -1.7311047 -1.7144362 -0.7939929 -0.6958832 :EIG00021: -0.5448926 -0.5448926 -0.5184965 -0.5098320 -0.5098320 :EIG00026: -0.4254466 -0.2544445 -0.1729201 0.2470084 0.2824599 :EIG00031: 0.2864486 0.3042293 0.3042293 0.3375498 0.3375498 :EIG00036: 0.3431274 0.3925254 0.4131113 0.4131113 0.4139822 :EIG00041: 0.4139822 0.4899036 0.5278234 0.5291186 0.5557565 :EIG00046: 0.5557565 0.5702869 0.6799496 0.7542131 0.7542131 :EIG00051: 0.7581360 0.7835646 0.8345437 0.8349037 0.8365623 :EIG00056: 0.8484035 0.8484035 0.8573833 0.8573833 0.8592177 :EIG00061: 0.8624647 0.8671278 0.8671278 0.8744982 0.8830441 :EIG00066: 0.8830441 0.9004613 0.9362947 0.9634249 0.9931701 :EIG00071: 1.0109597 1.0595109 1.0800868 1.0869911 1.0869911 :EIG00076: 1.1078364 1.1078364 1.1830918 1.2508767 1.2508767 :EIG00081: 1.2674560 1.3574372 1.4378505 1.4617577 1.4617577 :EIG00086: 1.5265077 1.5313282 1.5703535 1.5762790 1.5762790 :EIG00091: 1.6788911 1.6788911 1.6922858 1.7607830 1.8687808 :EIG00096: 1.9084346 1.9084346 1.9482385 1.9675648 1.9675648 :EIG00101: 1.9687392 1.9910451 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421800 2.00000000 :BAN00039: 39 0.378339 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458272 2.00000000 :BAN00042: 42 0.440527 0.494294 2.00000000 :BAN00043: 43 0.451283 0.527826 2.00000000 :BAN00044: 44 0.460404 0.546740 1.98165966 :BAN00045: 45 0.494416 0.557310 1.93404077 :BAN00046: 46 0.496451 0.557310 1.90574055 :BAN00047: 47 0.514684 0.657712 0.09545861 :BAN00048: 48 0.517858 0.681859 0.08310042 :BAN00049: 49 0.593446 0.754213 0.00000000 :BAN00050: 50 0.593912 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835643 0.00000000 :BAN00052: 52 0.783565 0.836961 0.00000000 :BAN00053: 53 0.822386 0.842328 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1912 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767933 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839581 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499227 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498131 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829841070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243301234 Ry :2S 001: 2S -59.166890226 Ry :2PP001: 2P* -50.869164932 Ry :2P 001: 2P -49.951736981 Ry :3S 001: 3S -5.836295447 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.173 0.000 0.000 -582.173 :1S 002: 1S -860.072648542 Ry :2S 002: 2S -108.205020366 Ry :2PP002: 2P* -96.561582139 Ry :2P 002: 2P -93.874296876 Ry :3S 002: 3S -12.961863528 Ry :3PP002: 3P* -9.050822028 Ry :3P 002: 3P -8.681770940 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.182 0.000 0.000 -764.182 :1S 004: 1S -2844.675365314 Ry :2S 004: 2S -451.659531399 Ry :2PP004: 2P* -425.873840159 Ry :2P 004: 2P -395.508487103 Ry :3S 004: 3S -95.664325336 Ry :3PP004: 3P* -84.798368810 Ry :3P 004: 3P -78.879880015 Ry :3DD004: 3D* -59.858050877 Ry :3D 004: 3D -58.591891098 Ry :4S 004: 4S -18.370185824 Ry :4PP004: 4P* -14.373376087 Ry :4P 004: 4P -13.115612971 Ry :4DD004: 4D* -6.567194189 Ry :4D 004: 4D -6.349078948 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865911 0.000000 14883.121251 14888.987162 :RTO002: 2 39.251177 0.000000 34991.570501 35030.821677 :RTO003: 3 15.200893 0.000000 304.050015 319.250908 :RTO004: 4 321.200487 0.000000 350518.815335 350840.015822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000974 :DIS : CHARGE DISTANCE ( 0.0009817 for atom 1 spin 1) 0.0004151 :BIG check (qbig,qrms,qtot) 0.327D-03 0.391D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10675 DISTAN 0.0002803 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004751 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9995 Expected 0.0087 Next 0.0080 All 0.9981 :INFO : Bounds 0.990D-01 0.200D+00 0.125D+02 0.990D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.999 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.990D-01 0.798D-02 :DIRP : |BROYD|= 0.407D-04 |PRATT|= 0.374D-03 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.201D-02 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263610 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213312 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.128 0.000 0.000 159.128 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 0.000 159.128 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 159.128000000 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 -------- --------- :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 = 0.55099E+00 :EFG001: EFG = 0.90688 *10**21 V / m**2 V20 TOT/SRF= 0.78538 -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 -0.45344 0.00000 0.00000 -0.45344 0.00000 0.00000 0.00000 -0.45344 0.00000 0.00000 -0.45344 0.00000 0.00000 0.00000 0.90688 0.00000 0.00000 0.90688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82203 *10**21 V / m**2 V20 TOT/SRF= -1.57793 -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 0.91102 0.00000 0.00000 0.91102 0.00000 0.00000 0.00000 0.91102 0.00000 0.00000 0.91102 0.00000 0.00000 0.00000 -1.82203 0.00000 0.00000 -1.82203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08047 *10**21 V / m**2 V20 TOT/SRF= 0.93572 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54024 0.00000 0.00000 -0.54024 0.00000 0.00000 0.00000 -0.54024 0.00000 0.00000 -0.54024 0.00000 0.00000 0.00000 1.08047 0.00000 0.00000 1.08047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90180E-01 :EFG004: EFG = 3.49541 *10**21 V / m**2 V20 TOT/SRF= 3.02711 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74770 0.00000 0.00000 -1.74770 0.00000 0.00000 0.00000 -1.74770 0.00000 0.00000 -1.74770 0.00000 0.00000 0.00000 3.49541 0.00000 0.00000 3.49541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.292 0.000 0.000 741.292 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 885.522 0.000 0.000 885.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654213E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654213E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214945E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214945E-02 :DEN : DENSITY INTEGRALS = -19163.449980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473346 -3.3473346 -3.3432311 -3.3432311 -3.3378038 :EIG00006: -3.3369325 -1.9686867 -1.9684444 -1.9678975 -1.9678975 :EIG00011: -1.9678402 -1.9678402 -1.9676925 -1.9676726 -1.9668696 :EIG00016: -1.9668239 -1.7311049 -1.7144364 -0.7939935 -0.6958840 :EIG00021: -0.5448930 -0.5448930 -0.5184968 -0.5098324 -0.5098324 :EIG00026: -0.4254471 -0.2544442 -0.1729198 0.2470079 0.2824597 :EIG00031: 0.2864477 0.3042286 0.3042286 0.3375496 0.3375496 :EIG00036: 0.3431276 0.3925264 0.4131113 0.4131113 0.4139816 :EIG00041: 0.4139816 0.4899029 0.5278248 0.5291180 0.5557562 :EIG00046: 0.5557562 0.5702882 0.6799492 0.7542129 0.7542129 :EIG00051: 0.7581354 0.7835642 0.8345442 0.8349035 0.8365620 :EIG00056: 0.8484033 0.8484033 0.8573833 0.8573833 0.8592177 :EIG00061: 0.8624647 0.8671279 0.8671279 0.8744982 0.8830440 :EIG00066: 0.8830440 0.9004607 0.9362945 0.9634244 0.9931697 :EIG00071: 1.0109590 1.0595105 1.0800861 1.0869908 1.0869908 :EIG00076: 1.1078360 1.1078360 1.1830910 1.2508764 1.2508764 :EIG00081: 1.2674553 1.3574368 1.4378502 1.4617574 1.4617574 :EIG00086: 1.5265076 1.5313276 1.5703531 1.5762785 1.5762785 :EIG00091: 1.6788906 1.6788906 1.6922857 1.7607825 1.8687801 :EIG00096: 1.9084342 1.9084342 1.9482378 1.9675643 1.9675643 :EIG00101: 1.9687387 1.9910446 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421799 2.00000000 :BAN00039: 39 0.378338 0.439533 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458273 2.00000000 :BAN00042: 42 0.440527 0.494293 2.00000000 :BAN00043: 43 0.451283 0.527827 2.00000000 :BAN00044: 44 0.460404 0.546739 1.98166044 :BAN00045: 45 0.494417 0.557309 1.93404081 :BAN00046: 46 0.496451 0.557309 1.90574264 :BAN00047: 47 0.514685 0.657712 0.09545743 :BAN00048: 48 0.517858 0.681859 0.08309868 :BAN00049: 49 0.593446 0.754213 0.00000000 :BAN00050: 50 0.593912 0.754213 0.00000000 :BAN00051: 51 0.743734 0.835643 0.00000000 :BAN00052: 52 0.783564 0.836960 0.00000000 :BAN00053: 53 0.822386 0.842328 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1911 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767235 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839603 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210064 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499227 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498178 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829830808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243303703 Ry :2S 001: 2S -59.166890891 Ry :2PP001: 2P* -50.869165819 Ry :2P 001: 2P -49.951737849 Ry :3S 001: 3S -5.836295122 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.172 0.000 0.000 -582.172 :1S 002: 1S -860.072647408 Ry :2S 002: 2S -108.205019326 Ry :2PP002: 2P* -96.561581087 Ry :2P 002: 2P -93.874295826 Ry :3S 002: 3S -12.961862438 Ry :3PP002: 3P* -9.050820936 Ry :3P 002: 3P -8.681769847 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545010001 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.222 0.000 0.000 -764.222 :1S 004: 1S -2844.675368327 Ry :2S 004: 2S -451.659533627 Ry :2PP004: 2P* -425.873842546 Ry :2P 004: 2P -395.508489434 Ry :3S 004: 3S -95.664326269 Ry :3PP004: 3P* -84.798369807 Ry :3P 004: 3P -78.879880950 Ry :3DD004: 3D* -59.858051980 Ry :3D 004: 3D -58.591892179 Ry :4S 004: 4S -18.370185772 Ry :4PP004: 4P* -14.373376033 Ry :4P 004: 4P -13.115612899 Ry :4DD004: 4D* -6.567194114 Ry :4D 004: 4D -6.349078869 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865911 0.000000 14883.121287 14888.987197 :RTO002: 2 39.251144 0.000000 34991.570502 35030.821646 :RTO003: 3 15.200893 0.000000 304.050016 319.250909 :RTO004: 4 321.200439 0.000000 350518.815461 350840.015901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214405 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263610 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213312 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000935 :DIS : CHARGE DISTANCE ( 0.0009855 for atom 1 spin 1) 0.0004134 :BIG check (qbig,qrms,qtot) 0.329D-03 0.392D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0002803 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004766 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0016 Expected 0.0080 Next 0.0065 All 1.0031 :INFO : Bounds 0.987D-01 0.200D+00 0.155D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 3.676 RED 1.002 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.987D-01 0.646D-02 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.394D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.201D-02 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.120 0.000 0.000 159.120 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.300 0.000 0.000 121.300 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.120 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.300 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.120000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.300000000 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 = 0.55099E+00 :EFG001: EFG = 0.90687 *10**21 V / m**2 V20 TOT/SRF= 0.78537 -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 -0.45344 0.00000 0.00000 -0.45344 0.00000 0.00000 0.00000 -0.45344 0.00000 0.00000 -0.45344 0.00000 0.00000 0.00000 0.90687 0.00000 0.00000 0.90687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82187 *10**21 V / m**2 V20 TOT/SRF= -1.57778 -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 0.91093 0.00000 0.00000 0.91093 0.00000 0.00000 0.00000 0.91093 0.00000 0.00000 0.91093 0.00000 0.00000 0.00000 -1.82187 0.00000 0.00000 -1.82187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08058 *10**21 V / m**2 V20 TOT/SRF= 0.93581 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 1.08058 0.00000 0.00000 1.08058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90180E-01 :EFG004: EFG = 3.49545 *10**21 V / m**2 V20 TOT/SRF= 3.02715 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74773 0.00000 0.00000 -1.74773 0.00000 0.00000 0.00000 -1.74773 0.00000 0.00000 -1.74773 0.00000 0.00000 0.00000 3.49545 0.00000 0.00000 3.49545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.265 0.000 0.000 741.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.536 0.000 0.000 885.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024447E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565323E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654211E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :DEN : DENSITY INTEGRALS = -19163.450250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473341 -3.3473341 -3.3432306 -3.3432306 -3.3378030 :EIG00006: -3.3369317 -1.9686856 -1.9684433 -1.9678964 -1.9678964 :EIG00011: -1.9678391 -1.9678391 -1.9676914 -1.9676715 -1.9668684 :EIG00016: -1.9668228 -1.7311044 -1.7144358 -0.7939932 -0.6958837 :EIG00021: -0.5448925 -0.5448925 -0.5184963 -0.5098319 -0.5098319 :EIG00026: -0.4254466 -0.2544436 -0.1729193 0.2470082 0.2824602 :EIG00031: 0.2864479 0.3042290 0.3042290 0.3375502 0.3375502 :EIG00036: 0.3431281 0.3925270 0.4131119 0.4131119 0.4139820 :EIG00041: 0.4139820 0.4899037 0.5278254 0.5291186 0.5557568 :EIG00046: 0.5557568 0.5702887 0.6799496 0.7542134 0.7542134 :EIG00051: 0.7581360 0.7835649 0.8345447 0.8349044 0.8365626 :EIG00056: 0.8484042 0.8484042 0.8573841 0.8573841 0.8592186 :EIG00061: 0.8624654 0.8671288 0.8671288 0.8744991 0.8830450 :EIG00066: 0.8830450 0.9004611 0.9362954 0.9634250 0.9931704 :EIG00071: 1.0109594 1.0595111 1.0800865 1.0869913 1.0869913 :EIG00076: 1.1078365 1.1078365 1.1830916 1.2508768 1.2508768 :EIG00081: 1.2674557 1.3574374 1.4378507 1.4617579 1.4617579 :EIG00086: 1.5265081 1.5313281 1.5703535 1.5762790 1.5762790 :EIG00091: 1.6788910 1.6788910 1.6922862 1.7607830 1.8687806 :EIG00096: 1.9084346 1.9084346 1.9482383 1.9675648 1.9675648 :EIG00101: 1.9687391 1.9910453 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369637 0.421799 2.00000000 :BAN00039: 39 0.378339 0.439534 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458273 2.00000000 :BAN00042: 42 0.440528 0.494294 2.00000000 :BAN00043: 43 0.451284 0.527828 2.00000000 :BAN00044: 44 0.460405 0.546740 1.98166034 :BAN00045: 45 0.494417 0.557310 1.93404066 :BAN00046: 46 0.496451 0.557310 1.90574248 :BAN00047: 47 0.514686 0.657712 0.09545760 :BAN00048: 48 0.517859 0.681859 0.08309892 :BAN00049: 49 0.593447 0.754213 0.00000000 :BAN00050: 50 0.593913 0.754213 0.00000000 :BAN00051: 51 0.743735 0.835644 0.00000000 :BAN00052: 52 0.783565 0.836961 0.00000000 :BAN00053: 53 0.822386 0.842329 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1911 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767297 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839584 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421441 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210054 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499226 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498202 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829771907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243306168 Ry :2S 001: 2S -59.166891888 Ry :2PP001: 2P* -50.869167012 Ry :2P 001: 2P -49.951739024 Ry :3S 001: 3S -5.836294523 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.156 0.000 0.000 -582.156 :1S 002: 1S -860.072645714 Ry :2S 002: 2S -108.205017708 Ry :2PP002: 2P* -96.561579452 Ry :2P 002: 2P -93.874294194 Ry :3S 002: 3S -12.961861269 Ry :3PP002: 3P* -9.050819779 Ry :3P 002: 3P -8.681768702 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545009918 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.239 0.000 0.000 -764.239 :1S 004: 1S -2844.675365334 Ry :2S 004: 2S -451.659530931 Ry :2PP004: 2P* -425.873839794 Ry :2P 004: 2P -395.508486702 Ry :3S 004: 3S -95.664324062 Ry :3PP004: 3P* -84.798367574 Ry :3P 004: 3P -78.879878746 Ry :3DD004: 3D* -59.858049705 Ry :3D 004: 3D -58.591889913 Ry :4S 004: 4S -18.370184337 Ry :4PP004: 4P* -14.373374627 Ry :4P 004: 4P -13.115611535 Ry :4DD004: 4D* -6.567192830 Ry :4D 004: 4D -6.349077599 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865908 0.000000 14883.121330 14888.987239 :RTO002: 2 39.251142 0.000000 34991.570484 35030.821626 :RTO003: 3 15.200894 0.000000 304.050017 319.250910 :RTO004: 4 321.200416 0.000000 350518.815372 350840.015788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000868 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000948 :DIS : CHARGE DISTANCE ( 0.0009881 for atom 1 spin 1) 0.0004151 :BIG check (qbig,qrms,qtot) 0.329D-03 0.393D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0002802 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004773 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0005 Expected 0.0065 Next 0.0066 All 1.0013 :INFO : Bounds 0.986D-01 0.200D+00 0.152D+02 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 3.793 RED 1.000 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.986D-01 0.659D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.406D-03 ANGLE= 44.6 DEGREES :DIRB : |BROYD|= 0.387D-04 |PRATT|= 0.201D-02 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263603 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213306 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965828 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.109 0.000 0.000 159.109 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.297 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.109 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.297000000 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 = 0.55099E+00 :EFG001: EFG = 0.90658 *10**21 V / m**2 V20 TOT/SRF= 0.78512 -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 -0.45329 0.00000 0.00000 -0.45329 0.00000 0.00000 0.00000 -0.45329 0.00000 0.00000 -0.45329 0.00000 0.00000 0.00000 0.90658 0.00000 0.00000 0.90658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82189 *10**21 V / m**2 V20 TOT/SRF= -1.57781 -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 0.91095 0.00000 0.00000 0.91095 0.00000 0.00000 0.00000 0.91095 0.00000 0.00000 0.91095 0.00000 0.00000 0.00000 -1.82189 0.00000 0.00000 -1.82189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08064 *10**21 V / m**2 V20 TOT/SRF= 0.93586 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54032 0.00000 0.00000 -0.54032 0.00000 0.00000 0.00000 -0.54032 0.00000 0.00000 -0.54032 0.00000 0.00000 0.00000 1.08064 0.00000 0.00000 1.08064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90180E-01 :EFG004: EFG = 3.49560 *10**21 V / m**2 V20 TOT/SRF= 3.02728 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74780 0.00000 0.00000 -1.74780 0.00000 0.00000 0.00000 -1.74780 0.00000 0.00000 -1.74780 0.00000 0.00000 0.00000 3.49560 0.00000 0.00000 3.49560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.265 0.000 0.000 741.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.555 0.000 0.000 885.555 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214930E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214930E-02 :DEN : DENSITY INTEGRALS = -19163.450262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05122 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473351 -3.3473351 -3.3432316 -3.3432316 -3.3378028 :EIG00006: -3.3369315 -1.9686859 -1.9684435 -1.9678966 -1.9678966 :EIG00011: -1.9678393 -1.9678393 -1.9676917 -1.9676718 -1.9668687 :EIG00016: -1.9668230 -1.7311041 -1.7144355 -0.7939929 -0.6958835 :EIG00021: -0.5448923 -0.5448923 -0.5184960 -0.5098316 -0.5098316 :EIG00026: -0.4254464 -0.2544438 -0.1729194 0.2470082 0.2824600 :EIG00031: 0.2864481 0.3042293 0.3042293 0.3375500 0.3375500 :EIG00036: 0.3431276 0.3925260 0.4131117 0.4131117 0.4139822 :EIG00041: 0.4139822 0.4899036 0.5278243 0.5291186 0.5557566 :EIG00046: 0.5557566 0.5702877 0.6799496 0.7542133 0.7542133 :EIG00051: 0.7581362 0.7835652 0.8345442 0.8349048 0.8365626 :EIG00056: 0.8484046 0.8484046 0.8573846 0.8573846 0.8592190 :EIG00061: 0.8624658 0.8671293 0.8671293 0.8744995 0.8830454 :EIG00066: 0.8830454 0.9004614 0.9362957 0.9634251 0.9931707 :EIG00071: 1.0109597 1.0595110 1.0800867 1.0869912 1.0869912 :EIG00076: 1.1078366 1.1078366 1.1830917 1.2508768 1.2508768 :EIG00081: 1.2674558 1.3574373 1.4378506 1.4617579 1.4617579 :EIG00086: 1.5265079 1.5313282 1.5703535 1.5762789 1.5762789 :EIG00091: 1.6788911 1.6788911 1.6922860 1.7607830 1.8687806 :EIG00096: 1.9084346 1.9084346 1.9482385 1.9675648 1.9675648 :EIG00101: 1.9687392 1.9910453 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369637 0.421799 2.00000000 :BAN00039: 39 0.378339 0.439534 2.00000000 :BAN00040: 40 0.401602 0.441262 2.00000000 :BAN00041: 41 0.413982 0.458273 2.00000000 :BAN00042: 42 0.440527 0.494294 2.00000000 :BAN00043: 43 0.451283 0.527827 2.00000000 :BAN00044: 44 0.460405 0.546740 1.98165994 :BAN00045: 45 0.494417 0.557310 1.93404079 :BAN00046: 46 0.496451 0.557310 1.90574137 :BAN00047: 47 0.514685 0.657712 0.09545818 :BAN00048: 48 0.517858 0.681859 0.08309973 :BAN00049: 49 0.593446 0.754213 0.00000000 :BAN00050: 50 0.593912 0.754213 0.00000000 :BAN00051: 51 0.743735 0.835645 0.00000000 :BAN00052: 52 0.783565 0.836962 0.00000000 :BAN00053: 53 0.822387 0.842329 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1911 0.0261 2.1185 4.3053 0.0000 1.2989 1.2688 1.1707 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3959 6.1188 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.767652 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5403 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5911 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.839567 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421441 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210050 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499226 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498232 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.829784772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243306324 Ry :2S 001: 2S -59.166892252 Ry :2PP001: 2P* -50.869167348 Ry :2P 001: 2P -49.951739363 Ry :3S 001: 3S -5.836295087 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.155 0.000 0.000 -582.155 :1S 002: 1S -860.072646448 Ry :2S 002: 2S -108.205018320 Ry :2PP002: 2P* -96.561580090 Ry :2P 002: 2P -93.874294828 Ry :3S 002: 3S -12.961861525 Ry :3PP002: 3P* -9.050820033 Ry :3P 002: 3P -8.681768950 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545009710 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.254 0.000 0.000 -764.254 :1S 004: 1S -2844.675364868 Ry :2S 004: 2S -451.659530427 Ry :2PP004: 2P* -425.873839299 Ry :2P 004: 2P -395.508486204 Ry :3S 004: 3S -95.664323490 Ry :3PP004: 3P* -84.798367004 Ry :3P 004: 3P -78.879878174 Ry :3DD004: 3D* -59.858049141 Ry :3D 004: 3D -58.591889349 Ry :4S 004: 4S -18.370183782 Ry :4PP004: 4P* -14.373374077 Ry :4P 004: 4P -13.115610990 Ry :4DD004: 4D* -6.567192300 Ry :4D 004: 4D -6.349077071 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865911 0.000000 14883.121323 14888.987234 :RTO002: 2 39.251143 0.000000 34991.570498 35030.821641 :RTO003: 3 15.200894 0.000000 304.050017 319.250910 :RTO004: 4 321.200398 0.000000 350518.815319 350840.015716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0417785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263603 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213306 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965828 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009854 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004896 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000939 :DIS : CHARGE DISTANCE ( 0.0009854 for atom 1 spin 1) 0.0004139 :BIG check (qbig,qrms,qtot) 0.328D-03 0.392D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0002795 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004760 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9974 Expected 0.0066 Next 0.3229 All 0.9973 :INFO : Bounds 0.989D-01 0.200D+00 0.310D+00 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 4.290 RED 0.997 PRED 0.007 NEXT 0.323 :INFO : DMIXM and Projections 0.989D-01 0.323D+00 :DIRP : |BROYD|= 0.379D-02 |PRATT|= 0.459D-03 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.135D-01 |PRATT|= 0.203D-02 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213931 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.110 0.000 0.000 159.110 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 0.000 159.110 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 159.110000000 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 -------- --------- :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 = 0.55080E+00 :EFG001: EFG = 0.81396 *10**21 V / m**2 V20 TOT/SRF= 0.70491 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40698 0.00000 0.00000 -0.40698 0.00000 0.00000 0.00000 -0.40698 0.00000 0.00000 -0.40698 0.00000 0.00000 0.00000 0.81396 0.00000 0.00000 0.81396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84941 *10**21 V / m**2 V20 TOT/SRF= -1.60164 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92471 0.00000 0.00000 0.92471 0.00000 0.00000 0.00000 0.92471 0.00000 0.00000 0.92471 0.00000 0.00000 0.00000 -1.84941 0.00000 0.00000 -1.84941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08608 *10**21 V / m**2 V20 TOT/SRF= 0.94058 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54304 0.00000 0.00000 -0.54304 0.00000 0.00000 0.00000 -0.54304 0.00000 0.00000 -0.54304 0.00000 0.00000 0.00000 1.08608 0.00000 0.00000 1.08608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90263E-01 :EFG004: EFG = 3.52313 *10**21 V / m**2 V20 TOT/SRF= 3.05112 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76157 0.00000 0.00000 -1.76157 0.00000 0.00000 0.00000 -1.76157 0.00000 0.00000 -1.76157 0.00000 0.00000 0.00000 3.52313 0.00000 0.00000 3.52313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.025 0.000 0.000 742.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.750 0.000 0.000 887.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555130E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213748E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213748E-02 :DEN : DENSITY INTEGRALS = -19163.467072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19861 -0.83427 v5,v5c,v5x -1.05162 -0.29127 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96931 -0.63480 v5,v5c,v5x 0.33451 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476522 -3.3476522 -3.3435489 -3.3435489 -3.3377516 :EIG00006: -3.3368801 -1.9687275 -1.9684851 -1.9679353 -1.9679353 :EIG00011: -1.9678780 -1.9678780 -1.9677338 -1.9677139 -1.9669051 :EIG00016: -1.9668594 -1.7309748 -1.7143052 -0.7938838 -0.6957753 :EIG00021: -0.5447718 -0.5447718 -0.5183925 -0.5097094 -0.5097094 :EIG00026: -0.4253561 -0.2545289 -0.1729782 0.2470197 0.2823839 :EIG00031: 0.2865504 0.3043295 0.3043295 0.3374764 0.3374764 :EIG00036: 0.3429805 0.3921949 0.4130183 0.4130183 0.4140672 :EIG00041: 0.4140672 0.4898668 0.5274566 0.5290961 0.5556483 :EIG00046: 0.5556483 0.5699401 0.6799426 0.7541814 0.7541814 :EIG00051: 0.7582065 0.7836758 0.8343692 0.8350686 0.8365601 :EIG00056: 0.8485707 0.8485707 0.8575433 0.8575433 0.8593870 :EIG00061: 0.8625950 0.8672945 0.8672945 0.8746542 0.8832175 :EIG00066: 0.8832175 0.9005694 0.9364115 0.9635087 0.9932662 :EIG00071: 1.0110700 1.0594940 1.0801320 1.0869708 1.0869708 :EIG00076: 1.1078803 1.1078803 1.1831255 1.2508912 1.2508912 :EIG00081: 1.2675125 1.3573942 1.4378138 1.4617495 1.4617495 :EIG00086: 1.5264102 1.5313748 1.5703105 1.5762363 1.5762363 :EIG00091: 1.6789361 1.6789361 1.6921841 1.7607741 1.8687727 :EIG00096: 1.9084257 1.9084257 1.9482894 1.9675638 1.9675638 :EIG00101: 1.9687614 1.9910577 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369533 0.421881 2.00000000 :BAN00039: 39 0.378286 0.439423 2.00000000 :BAN00040: 40 0.401683 0.441141 2.00000000 :BAN00041: 41 0.414067 0.458031 2.00000000 :BAN00042: 42 0.440377 0.494256 2.00000000 :BAN00043: 43 0.451206 0.527459 2.00000000 :BAN00044: 44 0.460356 0.546721 1.98152764 :BAN00045: 45 0.494193 0.557204 1.93410735 :BAN00046: 46 0.496295 0.557204 1.90537110 :BAN00047: 47 0.514442 0.657638 0.09564194 :BAN00048: 48 0.517689 0.681829 0.08335197 :BAN00049: 49 0.593232 0.754181 0.00000000 :BAN00050: 50 0.593699 0.754181 0.00000000 :BAN00051: 51 0.743714 0.835789 0.00000000 :BAN00052: 52 0.783676 0.837125 0.00000000 :BAN00053: 53 0.822515 0.842486 0.00000000 Energy to separate low and high energystates: 0.16769 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1923 0.0261 2.1185 4.3054 0.0000 1.2983 1.2704 1.1715 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1199 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.878216 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5908 0.3956 0.0565 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.833381 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210015 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498969 :PCS004: PARTIAL 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 3.3657 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.504525 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.833067800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1283956167 = 26.1691661276 sum_i Sigma_oo(i)*n(i)/2= 81.8899895075 *n/2= 81.8682025886 :EORB -0.69673883493 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243277195 Ry :2S 001: 2S -59.166950934 Ry :2PP001: 2P* -50.869213659 Ry :2P 001: 2P -49.951786802 Ry :3S 001: 3S -5.836487205 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.361 0.000 0.000 -582.361 :1S 002: 1S -860.072727351 Ry :2S 002: 2S -108.205087420 Ry :2PP002: 2P* -96.561651596 Ry :2P 002: 2P -93.874366018 Ry :3S 002: 3S -12.961900992 Ry :3PP002: 3P* -9.050859492 Ry :3P 002: 3P -8.681807989 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544898278 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.179 0.000 0.000 -766.179 :1S 004: 1S -2844.675059178 Ry :2S 004: 2S -451.659236989 Ry :2PP004: 2P* -425.873543067 Ry :2P 004: 2P -395.508190957 Ry :3S 004: 3S -95.664058565 Ry :3PP004: 3P* -84.798100596 Ry :3P 004: 3P -78.879613483 Ry :3DD004: 3D* -59.857780093 Ry :3D 004: 3D -58.591620870 Ry :4S 004: 4S -18.369968607 Ry :4PP004: 4P* -14.373161471 Ry :4P 004: 4P -13.115401830 Ry :4DD004: 4D* -6.566990174 Ry :4D 004: 4D -6.348876098 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867092 0.000000 14883.117903 14888.984995 :RTO002: 2 39.251511 0.000000 34991.572017 35030.823528 :RTO003: 3 15.200819 0.000000 304.050017 319.250836 :RTO004: 4 321.195058 0.000000 350518.799401 350839.994459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213373 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213931 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000552 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001960 :DIS : CHARGE DISTANCE ( 0.0002790 for atom 1 spin 1) 0.0001651 :BIG check (qbig,qrms,qtot) 0.930D-04 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10818 DISTAN 0.0001507 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0001229 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.4228 Expected 0.3229 Next 0.9982 All 0.2775 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 0.423 PRED 0.323 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.237D-03 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.616D-03 |PRATT|= 0.568D-03 ANGLE= 11.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213874 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.664 0.000 0.000 159.664 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.571 0.000 0.000 121.571 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.664 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.571 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.571000000 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 = 0.55080E+00 :EFG001: EFG = 0.81454 *10**21 V / m**2 V20 TOT/SRF= 0.70541 -0.03493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40727 0.00000 0.00000 -0.40727 0.00000 0.00000 0.00000 -0.40727 0.00000 0.00000 -0.40727 0.00000 0.00000 0.00000 0.81454 0.00000 0.00000 0.81454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85100 *10**21 V / m**2 V20 TOT/SRF= -1.60301 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92550 0.00000 0.00000 0.92550 0.00000 0.00000 0.00000 0.92550 0.00000 0.00000 0.92550 0.00000 0.00000 0.00000 -1.85100 0.00000 0.00000 -1.85100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08555 *10**21 V / m**2 V20 TOT/SRF= 0.94011 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54277 0.00000 0.00000 -0.54277 0.00000 0.00000 0.00000 -0.54277 0.00000 0.00000 -0.54277 0.00000 0.00000 0.00000 1.08555 0.00000 0.00000 1.08555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90262E-01 :EFG004: EFG = 3.52280 *10**21 V / m**2 V20 TOT/SRF= 3.05083 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76140 0.00000 0.00000 -1.76140 0.00000 0.00000 0.00000 -1.76140 0.00000 0.00000 -1.76140 0.00000 0.00000 0.00000 3.52280 0.00000 0.00000 3.52280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.462 0.000 0.000 742.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.347 0.000 0.000 887.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655529E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :DEN : DENSITY INTEGRALS = -19163.465094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19861 -0.83427 v5,v5c,v5x -1.05162 -0.29128 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96931 -0.63480 v5,v5c,v5x 0.33451 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476465 -3.3476465 -3.3435432 -3.3435432 -3.3377437 :EIG00006: -3.3368722 -1.9687108 -1.9684684 -1.9679184 -1.9679184 :EIG00011: -1.9678611 -1.9678611 -1.9677171 -1.9676972 -1.9668881 :EIG00016: -1.9668424 -1.7309842 -1.7143151 -0.7938849 -0.6957732 :EIG00021: -0.5447778 -0.5447778 -0.5184003 -0.5097161 -0.5097161 :EIG00026: -0.4253607 -0.2545278 -0.1729736 0.2470220 0.2823881 :EIG00031: 0.2865528 0.3043297 0.3043297 0.3374796 0.3374796 :EIG00036: 0.3429818 0.3921970 0.4130210 0.4130210 0.4140684 :EIG00041: 0.4140684 0.4898721 0.5274596 0.5291024 0.5556516 :EIG00046: 0.5556516 0.5699446 0.6799450 0.7541866 0.7541866 :EIG00051: 0.7582032 0.7836675 0.8343690 0.8350536 0.8365582 :EIG00056: 0.8485545 0.8485545 0.8575264 0.8575264 0.8593700 :EIG00061: 0.8625797 0.8672761 0.8672761 0.8746385 0.8832003 :EIG00066: 0.8832003 0.9005661 0.9363982 0.9635052 0.9932584 :EIG00071: 1.0110667 1.0594926 1.0801341 1.0869696 1.0869696 :EIG00076: 1.1078767 1.1078767 1.1831281 1.2508912 1.2508912 :EIG00081: 1.2675116 1.3573932 1.4378184 1.4617490 1.4617490 :EIG00086: 1.5264111 1.5313754 1.5703109 1.5762350 1.5762350 :EIG00091: 1.6789377 1.6789377 1.6921801 1.7607747 1.8687721 :EIG00096: 1.9084233 1.9084233 1.9482897 1.9675667 1.9675667 :EIG00101: 1.9687598 1.9910553 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369536 0.421883 2.00000000 :BAN00039: 39 0.378288 0.439427 2.00000000 :BAN00040: 40 0.401684 0.441143 2.00000000 :BAN00041: 41 0.414068 0.458034 2.00000000 :BAN00042: 42 0.440379 0.494262 2.00000000 :BAN00043: 43 0.451212 0.527462 2.00000000 :BAN00044: 44 0.460360 0.546728 1.98152626 :BAN00045: 45 0.494196 0.557207 1.93411189 :BAN00046: 46 0.496299 0.557207 1.90536852 :BAN00047: 47 0.514445 0.657643 0.09564854 :BAN00048: 48 0.517693 0.681832 0.08335947 :BAN00049: 49 0.593236 0.754187 0.00000000 :BAN00050: 50 0.593704 0.754187 0.00000000 :BAN00051: 51 0.743718 0.835775 0.00000000 :BAN00052: 52 0.783667 0.837110 0.00000000 :BAN00053: 53 0.822502 0.842472 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1937 0.0261 2.1184 4.3053 0.0000 1.2992 1.2724 1.1711 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1213 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.916733 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3956 0.0566 0.4678 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.791217 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421243 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210656 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3641 0.3258 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.502240 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833476325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243267697 Ry :2S 001: 2S -59.166938584 Ry :2PP001: 2P* -50.869201523 Ry :2P 001: 2P -49.951774648 Ry :3S 001: 3S -5.836480124 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.607 0.000 0.000 -582.607 :1S 002: 1S -860.072698764 Ry :2S 002: 2S -108.205063063 Ry :2PP002: 2P* -96.561626557 Ry :2P 002: 2P -93.874341070 Ry :3S 002: 3S -12.961883342 Ry :3PP002: 3P* -9.050841928 Ry :3P 002: 3P -8.681790551 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544896126 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.814 0.000 0.000 -765.814 :1S 004: 1S -2844.675113233 Ry :2S 004: 2S -451.659286817 Ry :2PP004: 2P* -425.873593842 Ry :2P 004: 2P -395.508241399 Ry :3S 004: 3S -95.664099427 Ry :3PP004: 3P* -84.798141915 Ry :3P 004: 3P -78.879654297 Ry :3DD004: 3D* -59.857822213 Ry :3D 004: 3D -58.591662818 Ry :4S 004: 4S -18.369996545 Ry :4PP004: 4P* -14.373188845 Ry :4P 004: 4P -13.115428414 Ry :4DD004: 4D* -6.567015216 Ry :4D 004: 4D -6.348900879 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866630 0.000000 14883.117845 14888.984475 :RTO002: 2 39.251174 0.000000 34991.571720 35030.822894 :RTO003: 3 15.200793 0.000000 304.050017 319.250810 :RTO004: 4 321.194905 0.000000 350518.802059 350839.996964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262077 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212429 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213874 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002911 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001077 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002558 :DIS : CHARGE DISTANCE ( 0.0010668 for atom 1 spin 1) 0.0004303 :BIG check (qbig,qrms,qtot) 0.356D-03 0.403D-03 0.430D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10792 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002936 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.8407 Expected 0.9982 Next 0.4496 All 2.2120 :INFO : Bounds 0.501D-01 0.200D+00 0.222D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 1.841 PRED 0.998 NEXT 0.450 :INFO : DMIXM and Projections 0.501D-01 0.450D+00 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.123D-03 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.687D-03 |PRATT|= 0.629D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213871 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482208 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.855 0.000 0.000 159.855 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.533 0.000 0.000 121.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.855 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.855000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.533000000 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 = 0.55081E+00 :EFG001: EFG = 0.81777 *10**21 V / m**2 V20 TOT/SRF= 0.70821 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40889 0.00000 0.00000 -0.40889 0.00000 0.00000 0.00000 -0.40889 0.00000 0.00000 -0.40889 0.00000 0.00000 0.00000 0.81777 0.00000 0.00000 0.81777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84921 *10**21 V / m**2 V20 TOT/SRF= -1.60147 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92461 0.00000 0.00000 0.92461 0.00000 0.00000 0.00000 0.92461 0.00000 0.00000 0.92461 0.00000 0.00000 0.00000 -1.84921 0.00000 0.00000 -1.84921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08553 *10**21 V / m**2 V20 TOT/SRF= 0.94010 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54276 0.00000 0.00000 -0.54276 0.00000 0.00000 0.00000 -0.54276 0.00000 0.00000 -0.54276 0.00000 0.00000 0.00000 1.08553 0.00000 0.00000 1.08553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90258E-01 :EFG004: EFG = 3.52171 *10**21 V / m**2 V20 TOT/SRF= 3.04989 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76085 0.00000 0.00000 -1.76085 0.00000 0.00000 0.00000 -1.76085 0.00000 0.00000 -1.76085 0.00000 0.00000 0.00000 3.52171 0.00000 0.00000 3.52171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.216 0.000 0.000 742.216 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 887.441 0.000 0.000 887.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555302E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555302E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213850E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213850E-02 :DEN : DENSITY INTEGRALS = -19163.465251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19860 -0.83427 v5,v5c,v5x -1.05160 -0.29125 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96931 -0.63480 v5,v5c,v5x 0.33451 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476312 -3.3476312 -3.3435278 -3.3435278 -3.3377441 :EIG00006: -3.3368726 -1.9687164 -1.9684740 -1.9679241 -1.9679241 :EIG00011: -1.9678668 -1.9678668 -1.9677227 -1.9677028 -1.9668940 :EIG00016: -1.9668483 -1.7309873 -1.7143181 -0.7938906 -0.6957803 :EIG00021: -0.5447819 -0.5447819 -0.5184028 -0.5097200 -0.5097200 :EIG00026: -0.4253639 -0.2545242 -0.1729727 0.2470200 0.2823907 :EIG00031: 0.2865459 0.3043240 0.3043240 0.3374834 0.3374834 :EIG00036: 0.3429886 0.3922135 0.4130255 0.4130255 0.4140633 :EIG00041: 0.4140633 0.4898752 0.5274778 0.5291036 0.5556578 :EIG00046: 0.5556578 0.5699613 0.6799442 0.7541873 0.7541873 :EIG00051: 0.7582014 0.7836652 0.8343782 0.8350511 0.8365590 :EIG00056: 0.8485524 0.8485524 0.8575250 0.8575250 0.8593682 :EIG00061: 0.8625792 0.8672750 0.8672750 0.8746368 0.8831983 :EIG00066: 0.8831983 0.9005617 0.9363979 0.9635022 0.9932568 :EIG00071: 1.0110621 1.0594944 1.0801305 1.0869707 1.0869707 :EIG00076: 1.1078756 1.1078756 1.1831251 1.2508902 1.2508902 :EIG00081: 1.2675092 1.3573954 1.4378181 1.4617494 1.4617494 :EIG00086: 1.5264159 1.5313726 1.5703128 1.5762379 1.5762379 :EIG00091: 1.6789345 1.6789345 1.6921872 1.7607749 1.8687728 :EIG00096: 1.9084249 1.9084249 1.9482870 1.9675654 1.9675654 :EIG00101: 1.9687592 1.9910555 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369541 0.421877 2.00000000 :BAN00039: 39 0.378289 0.439433 2.00000000 :BAN00040: 40 0.401679 0.441150 2.00000000 :BAN00041: 41 0.414063 0.458046 2.00000000 :BAN00042: 42 0.440387 0.494265 2.00000000 :BAN00043: 43 0.451215 0.527480 2.00000000 :BAN00044: 44 0.460361 0.546728 1.98153109 :BAN00045: 45 0.494210 0.557213 1.93410230 :BAN00046: 46 0.496307 0.557213 1.90538218 :BAN00047: 47 0.514456 0.657646 0.09563735 :BAN00048: 48 0.517701 0.681832 0.08334709 :BAN00049: 49 0.593247 0.754187 0.00000000 :BAN00050: 50 0.593715 0.754187 0.00000000 :BAN00051: 51 0.743718 0.835773 0.00000000 :BAN00052: 52 0.783665 0.837108 0.00000000 :BAN00053: 53 0.822501 0.842469 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1936 0.0261 2.1184 4.3053 0.0000 1.2992 1.2723 1.1711 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1212 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.912057 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3956 0.0566 0.4678 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.791741 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421254 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210630 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3641 0.3258 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501962 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833446068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243268543 Ry :2S 001: 2S -59.166935954 Ry :2PP001: 2P* -50.869199431 Ry :2P 001: 2P -49.951772507 Ry :3S 001: 3S -5.836470252 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.479 0.000 0.000 -582.479 :1S 002: 1S -860.072707068 Ry :2S 002: 2S -108.205070093 Ry :2PP002: 2P* -96.561633752 Ry :2P 002: 2P -93.874348242 Ry :3S 002: 3S -12.961889426 Ry :3PP002: 3P* -9.050847975 Ry :3P 002: 3P -8.681796572 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544904127 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.905 0.000 0.000 -765.905 :1S 004: 1S -2844.675103770 Ry :2S 004: 2S -451.659278964 Ry :2PP004: 2P* -425.873585624 Ry :2P 004: 2P -395.508233308 Ry :3S 004: 3S -95.664094883 Ry :3PP004: 3P* -84.798137207 Ry :3P 004: 3P -78.879649761 Ry :3DD004: 3D* -59.857817216 Ry :3D 004: 3D -58.591657881 Ry :4S 004: 4S -18.369995828 Ry :4PP004: 4P* -14.373188262 Ry :4P 004: 4P -13.115428031 Ry :4DD004: 4D* -6.567015187 Ry :4D 004: 4D -6.348900913 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866549 0.000000 14883.118010 14888.984559 :RTO002: 2 39.251250 0.000000 34991.571762 35030.823012 :RTO003: 3 15.200801 0.000000 304.050017 319.250818 :RTO004: 4 321.194808 0.000000 350518.801571 350839.996379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155940 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213871 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002585 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000998 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002560 :DIS : CHARGE DISTANCE ( 0.0010136 for atom 1 spin 1) 0.0004070 :BIG check (qbig,qrms,qtot) 0.338D-03 0.382D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10799 DISTAN 0.0001523 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002774 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9615 Expected 0.4496 Next 0.2092 All 0.9462 :INFO : Bounds 0.529D-01 0.200D+00 0.478D+00 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.086 RED 0.961 PRED 0.450 NEXT 0.209 :INFO : DMIXM and Projections 0.529D-01 0.209D+00 :DIRP : |BROYD|= 0.181D-02 |PRATT|= 0.128D-03 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.486D-02 |PRATT|= 0.629D-03 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249559 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.737 0.000 0.000 159.737 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.536 0.000 0.000 121.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.737 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.536000000 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 = 0.55072E+00 :EFG001: EFG = 0.81354 *10**21 V / m**2 V20 TOT/SRF= 0.70455 -0.03504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40677 0.00000 0.00000 -0.40677 0.00000 0.00000 0.00000 -0.40677 0.00000 0.00000 -0.40677 0.00000 0.00000 0.00000 0.81354 0.00000 0.00000 0.81354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86281 *10**21 V / m**2 V20 TOT/SRF= -1.61324 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93140 0.00000 0.00000 0.93140 0.00000 0.00000 0.00000 0.93140 0.00000 0.00000 0.93140 0.00000 0.00000 0.00000 -1.86281 0.00000 0.00000 -1.86281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08338 *10**21 V / m**2 V20 TOT/SRF= 0.93824 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54169 0.00000 0.00000 -0.54169 0.00000 0.00000 0.00000 -0.54169 0.00000 0.00000 -0.54169 0.00000 0.00000 0.00000 1.08338 0.00000 0.00000 1.08338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90286E-01 :EFG004: EFG = 3.52494 *10**21 V / m**2 V20 TOT/SRF= 3.05269 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76247 0.00000 0.00000 -1.76247 0.00000 0.00000 0.00000 -1.76247 0.00000 0.00000 -1.76247 0.00000 0.00000 0.00000 3.52494 0.00000 0.00000 3.52494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.176 0.000 0.000 745.176 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 885.306 0.000 0.000 885.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654646E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :DEN : DENSITY INTEGRALS = -19163.456273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63564 0.19863 -0.83427 v5,v5c,v5x -1.05173 -0.29142 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96932 -0.63481 v5,v5c,v5x 0.33452 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477181 -3.3477181 -3.3436147 -3.3436147 -3.3377733 :EIG00006: -3.3369018 -1.9686286 -1.9683862 -1.9678354 -1.9678354 :EIG00011: -1.9677781 -1.9677781 -1.9676344 -1.9676145 -1.9668045 :EIG00016: -1.9667588 -1.7309933 -1.7143261 -0.7938584 -0.6957316 :EIG00021: -0.5447728 -0.5447728 -0.5184076 -0.5097139 -0.5097139 :EIG00026: -0.4253558 -0.2545381 -0.1729613 0.2470408 0.2823843 :EIG00031: 0.2865947 0.3043593 0.3043593 0.3374569 0.3374569 :EIG00036: 0.3429544 0.3921207 0.4129982 0.4129982 0.4140952 :EIG00041: 0.4140952 0.4898389 0.5273757 0.5290897 0.5556120 :EIG00046: 0.5556120 0.5698700 0.6799574 0.7541865 0.7541865 :EIG00051: 0.7581967 0.7836542 0.8343221 0.8350224 0.8365503 :EIG00056: 0.8485181 0.8485181 0.8574853 0.8574853 0.8593298 :EIG00061: 0.8625379 0.8672290 0.8672290 0.8746023 0.8831600 :EIG00066: 0.8831600 0.9005793 0.9363588 0.9635110 0.9932410 :EIG00071: 1.0110808 1.0594753 1.0801600 1.0869642 1.0869642 :EIG00076: 1.1078732 1.1078732 1.1831511 1.2508977 1.2508977 :EIG00081: 1.2675172 1.3573843 1.4378371 1.4617474 1.4617474 :EIG00086: 1.5263907 1.5313927 1.5703049 1.5762155 1.5762155 :EIG00091: 1.6789579 1.6789579 1.6921324 1.7607764 1.8687661 :EIG00096: 1.9084082 1.9084082 1.9483032 1.9675824 1.9675824 :EIG00101: 1.9687596 1.9910482 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369522 0.421914 2.00000000 :BAN00039: 39 0.378286 0.439388 2.00000000 :BAN00040: 40 0.401714 0.441094 2.00000000 :BAN00041: 41 0.414095 0.457970 2.00000000 :BAN00042: 42 0.440326 0.494227 2.00000000 :BAN00043: 43 0.451194 0.527378 2.00000000 :BAN00044: 44 0.460368 0.546724 1.98149966 :BAN00045: 45 0.494125 0.557168 1.93416263 :BAN00046: 46 0.496253 0.557168 1.90528481 :BAN00047: 47 0.514393 0.657632 0.09567651 :BAN00048: 48 0.517644 0.681838 0.08337639 :BAN00049: 49 0.593182 0.754186 0.00000000 :BAN00050: 50 0.593650 0.754186 0.00000000 :BAN00051: 51 0.743717 0.835745 0.00000000 :BAN00052: 52 0.783654 0.837078 0.00000000 :BAN00053: 53 0.822474 0.842440 0.00000000 Energy to separate low and high energystates: 0.16768 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1941 0.0261 2.1184 4.3053 0.0000 1.2992 1.2727 1.1712 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3046 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1217 0.4811 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.928166 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5398 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5902 0.3956 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.786971 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421154 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211018 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2737 0.3278 0.3641 0.3258 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503104 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832836015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243285278 Ry :2S 001: 2S -59.166963988 Ry :2PP001: 2P* -50.869225321 Ry :2P 001: 2P -49.951798594 Ry :3S 001: 3S -5.836536013 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.095 0.000 0.000 -584.095 :1S 002: 1S -860.072570905 Ry :2S 002: 2S -108.204955203 Ry :2PP002: 2P* -96.561515822 Ry :2P 002: 2P -93.874230720 Ry :3S 002: 3S -12.961796201 Ry :3PP002: 3P* -9.050755210 Ry :3P 002: 3P -8.681704253 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544847327 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.930 0.000 0.000 -763.930 :1S 004: 1S -2844.675342855 Ry :2S 004: 2S -451.659492128 Ry :2PP004: 2P* -425.873804699 Ry :2P 004: 2P -395.508450311 Ry :3S 004: 3S -95.664253272 Ry :3PP004: 3P* -84.798298344 Ry :3P 004: 3P -78.879807954 Ry :3DD004: 3D* -59.857983204 Ry :3D 004: 3D -58.591822848 Ry :4S 004: 4S -18.370084796 Ry :4PP004: 4P* -14.373274484 Ry :4P 004: 4P -13.115510294 Ry :4DD004: 4D* -6.567090123 Ry :4D 004: 4D -6.348974578 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867166 0.000000 14883.117292 14888.984458 :RTO002: 2 39.250113 0.000000 34991.570673 35030.820786 :RTO003: 3 15.200746 0.000000 304.050007 319.250753 :RTO004: 4 321.197989 0.000000 350518.814412 350840.012401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249559 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001588 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0014265 for atom 1 spin 1) 0.0005857 :BIG check (qbig,qrms,qtot) 0.476D-03 0.551D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10639 DISTAN 0.0001869 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003929 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.3251 Expected 0.2092 Next 0.1433 All 1.4089 :INFO : Bounds 0.376D-01 0.200D+00 0.698D+00 0.376D-01 :DIRM : MEMORY 8/8 RESCALE 4.126 RED 1.325 PRED 0.209 NEXT 0.143 :INFO : DMIXM and Projections 0.376D-01 0.143D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.112D-03 ANGLE= 130.3 DEGREES :DIRB : |BROYD|= 0.846D-03 |PRATT|= 0.629D-03 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.081 0.000 0.000 161.081 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 0.000 161.081 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 161.081000000 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 -------- --------- :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 = 0.55070E+00 :EFG001: EFG = 0.81126 *10**21 V / m**2 V20 TOT/SRF= 0.70257 -0.03506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40563 0.00000 0.00000 -0.40563 0.00000 0.00000 0.00000 -0.40563 0.00000 0.00000 -0.40563 0.00000 0.00000 0.00000 0.81126 0.00000 0.00000 0.81126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86541 *10**21 V / m**2 V20 TOT/SRF= -1.61550 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93271 0.00000 0.00000 0.93271 0.00000 0.00000 0.00000 0.93271 0.00000 0.00000 0.93271 0.00000 0.00000 0.00000 -1.86541 0.00000 0.00000 -1.86541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08343 *10**21 V / m**2 V20 TOT/SRF= 0.93828 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54172 0.00000 0.00000 -0.54172 0.00000 0.00000 0.00000 -0.54172 0.00000 0.00000 -0.54172 0.00000 0.00000 0.00000 1.08343 0.00000 0.00000 1.08343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90295E-01 :EFG004: EFG = 3.52625 *10**21 V / m**2 V20 TOT/SRF= 3.05382 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76312 0.00000 0.00000 -1.76312 0.00000 0.00000 0.00000 -1.76312 0.00000 0.00000 -1.76312 0.00000 0.00000 0.00000 3.52625 0.00000 0.00000 3.52625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.372 0.000 0.000 745.372 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 885.302 0.000 0.000 885.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213731E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213731E-02 :DEN : DENSITY INTEGRALS = -19163.456498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19864 -0.83427 v5,v5c,v5x -1.05176 -0.29145 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477511 -3.3477511 -3.3436478 -3.3436478 -3.3377923 :EIG00006: -3.3369208 -1.9686295 -1.9683871 -1.9678360 -1.9678360 :EIG00011: -1.9677787 -1.9677787 -1.9676353 -1.9676154 -1.9668050 :EIG00016: -1.9667593 -1.7309817 -1.7143144 -0.7938496 -0.6957235 :EIG00021: -0.5447619 -0.5447619 -0.5183978 -0.5097028 -0.5097028 :EIG00026: -0.4253476 -0.2545440 -0.1729650 0.2470422 0.2823765 :EIG00031: 0.2866032 0.3043671 0.3043671 0.3374447 0.3374447 :EIG00036: 0.3429421 0.3920912 0.4129866 0.4129866 0.4141004 :EIG00041: 0.4141004 0.4898216 0.5273419 0.5290771 0.5555945 :EIG00046: 0.5555945 0.5698374 0.6799573 0.7541787 0.7541787 :EIG00051: 0.7582002 0.7836630 0.8343064 0.8350356 0.8365504 :EIG00056: 0.8485315 0.8485315 0.8574981 0.8574981 0.8593432 :EIG00061: 0.8625481 0.8672423 0.8672423 0.8746150 0.8831737 :EIG00066: 0.8831737 0.9005888 0.9363667 0.9635184 0.9932476 :EIG00071: 1.0110908 1.0594718 1.0801648 1.0869640 1.0869640 :EIG00076: 1.1078774 1.1078774 1.1831545 1.2508993 1.2508993 :EIG00081: 1.2675203 1.3573825 1.4378359 1.4617475 1.4617475 :EIG00086: 1.5263822 1.5313977 1.5703020 1.5762111 1.5762111 :EIG00091: 1.6789616 1.6789616 1.6921228 1.7607760 1.8687652 :EIG00096: 1.9084071 1.9084071 1.9483073 1.9675829 1.9675829 :EIG00101: 1.9687619 1.9910492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369511 0.421920 2.00000000 :BAN00039: 39 0.378281 0.439369 2.00000000 :BAN00040: 40 0.401720 0.441075 2.00000000 :BAN00041: 41 0.414100 0.457944 2.00000000 :BAN00042: 42 0.440306 0.494210 2.00000000 :BAN00043: 43 0.451181 0.527345 2.00000000 :BAN00044: 44 0.460364 0.546714 1.98149479 :BAN00045: 45 0.494096 0.557151 1.93417749 :BAN00046: 46 0.496231 0.557151 1.90526752 :BAN00047: 47 0.514371 0.657622 0.09568230 :BAN00048: 48 0.517622 0.681835 0.08337790 :BAN00049: 49 0.593156 0.754179 0.00000000 :BAN00050: 50 0.593624 0.754179 0.00000000 :BAN00051: 51 0.743710 0.835756 0.00000000 :BAN00052: 52 0.783663 0.837091 0.00000000 :BAN00053: 53 0.822484 0.842453 0.00000000 Energy to separate low and high energystates: 0.16767 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04027 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1943 0.0261 2.1184 4.3053 0.0000 1.2992 1.2728 1.1712 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3046 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1219 0.4811 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.932003 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5397 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5901 0.3956 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.785993 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421147 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211074 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498862 :PCS004: PARTIAL 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3278 0.3641 0.3258 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503461 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833321895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243306055 Ry :2S 001: 2S -59.166990596 Ry :2PP001: 2P* -50.869251202 Ry :2P 001: 2P -49.951824540 Ry :3S 001: 3S -5.836564772 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 -860.072575216 Ry :2S 002: 2S -108.204959515 Ry :2PP002: 2P* -96.561520243 Ry :2P 002: 2P -93.874235127 Ry :3S 002: 3S -12.961796840 Ry :3PP002: 3P* -9.050755838 Ry :3P 002: 3P -8.681704814 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544839797 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.913 0.000 0.000 -763.913 :1S 004: 1S -2844.675329649 Ry :2S 004: 2S -451.659478312 Ry :2PP004: 2P* -425.873791047 Ry :2P 004: 2P -395.508436603 Ry :3S 004: 3S -95.664238121 Ry :3PP004: 3P* -84.798283250 Ry :3P 004: 3P -78.879792815 Ry :3DD004: 3D* -59.857968222 Ry :3D 004: 3D -58.591807846 Ry :4S 004: 4S -18.370069700 Ry :4PP004: 4P* -14.373259443 Ry :4P 004: 4P -13.115495308 Ry :4DD004: 4D* -6.567075333 Ry :4D 004: 4D -6.348959814 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867275 0.000000 14883.117215 14888.984490 :RTO002: 2 39.250085 0.000000 34991.570785 35030.820870 :RTO003: 3 15.200748 0.000000 304.050006 319.250755 :RTO004: 4 321.197580 0.000000 350518.814240 350840.011821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211472 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006351 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001623 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002069 :DIS : CHARGE DISTANCE ( 0.0015928 for atom 1 spin 1) 0.0006493 :BIG check (qbig,qrms,qtot) 0.531D-03 0.613D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10627 DISTAN 0.0002030 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004390 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.1020 Expected 0.1433 Next 0.1286 All 1.1164 :INFO : Bounds 0.337D-01 0.200D+00 0.777D+00 0.337D-01 :DIRM : MEMORY 8/8 RESCALE 4.173 RED 1.102 PRED 0.143 NEXT 0.129 :INFO : DMIXM and Projections 0.337D-01 0.129D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.110D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.727D-03 |PRATT|= 0.629D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213588 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.177 0.000 0.000 161.177 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 0.000 161.177 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 161.177000000 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 -------- --------- :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 = 0.55072E+00 :EFG001: EFG = 0.81370 *10**21 V / m**2 V20 TOT/SRF= 0.70468 -0.03504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40685 0.00000 0.00000 -0.40685 0.00000 0.00000 0.00000 -0.40685 0.00000 0.00000 -0.40685 0.00000 0.00000 0.00000 0.81370 0.00000 0.00000 0.81370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86315 *10**21 V / m**2 V20 TOT/SRF= -1.61354 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93158 0.00000 0.00000 0.93158 0.00000 0.00000 0.00000 0.93158 0.00000 0.00000 0.93158 0.00000 0.00000 0.00000 -1.86315 0.00000 0.00000 -1.86315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08334 *10**21 V / m**2 V20 TOT/SRF= 0.93820 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54167 0.00000 0.00000 -0.54167 0.00000 0.00000 0.00000 -0.54167 0.00000 0.00000 -0.54167 0.00000 0.00000 0.00000 1.08334 0.00000 0.00000 1.08334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90287E-01 :EFG004: EFG = 3.52505 *10**21 V / m**2 V20 TOT/SRF= 3.05279 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76253 0.00000 0.00000 -1.76253 0.00000 0.00000 0.00000 -1.76253 0.00000 0.00000 -1.76253 0.00000 0.00000 0.00000 3.52505 0.00000 0.00000 3.52505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.232 0.000 0.000 745.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.272 0.000 0.000 885.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550472E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213802E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213802E-02 :DEN : DENSITY INTEGRALS = -19163.456124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63564 0.19864 -0.83427 v5,v5c,v5x -1.05174 -0.29142 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477232 -3.3477232 -3.3436198 -3.3436198 -3.3377775 :EIG00006: -3.3369060 -1.9686275 -1.9683851 -1.9678343 -1.9678343 :EIG00011: -1.9677770 -1.9677770 -1.9676333 -1.9676134 -1.9668034 :EIG00016: -1.9667577 -1.7309919 -1.7143247 -0.7938573 -0.6957305 :EIG00021: -0.5447714 -0.5447714 -0.5184064 -0.5097125 -0.5097125 :EIG00026: -0.4253547 -0.2545387 -0.1729614 0.2470411 0.2823833 :EIG00031: 0.2865959 0.3043603 0.3043603 0.3374549 0.3374549 :EIG00036: 0.3429527 0.3921164 0.4129965 0.4129965 0.4140957 :EIG00041: 0.4140957 0.4898355 0.5273707 0.5290873 0.5556090 :EIG00046: 0.5556090 0.5698652 0.6799576 0.7541853 0.7541853 :EIG00051: 0.7581970 0.7836552 0.8343198 0.8350236 0.8365503 :EIG00056: 0.8485194 0.8485194 0.8574864 0.8574864 0.8593311 :EIG00061: 0.8625387 0.8672302 0.8672302 0.8746035 0.8831613 :EIG00066: 0.8831613 0.9005806 0.9363593 0.9635120 0.9932416 :EIG00071: 1.0110822 1.0594746 1.0801609 1.0869643 1.0869643 :EIG00076: 1.1078737 1.1078737 1.1831518 1.2508980 1.2508980 :EIG00081: 1.2675176 1.3573842 1.4378373 1.4617475 1.4617475 :EIG00086: 1.5263896 1.5313935 1.5703047 1.5762148 1.5762148 :EIG00091: 1.6789585 1.6789585 1.6921308 1.7607765 1.8687659 :EIG00096: 1.9084080 1.9084080 1.9483039 1.9675827 1.9675827 :EIG00101: 1.9687599 1.9910482 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369520 0.421915 2.00000000 :BAN00039: 39 0.378285 0.439384 2.00000000 :BAN00040: 40 0.401714 0.441091 2.00000000 :BAN00041: 41 0.414096 0.457966 2.00000000 :BAN00042: 42 0.440322 0.494224 2.00000000 :BAN00043: 43 0.451192 0.527373 2.00000000 :BAN00044: 44 0.460367 0.546722 1.98149930 :BAN00045: 45 0.494120 0.557165 1.93416554 :BAN00046: 46 0.496249 0.557165 1.90528306 :BAN00047: 47 0.514390 0.657630 0.09567678 :BAN00048: 48 0.517640 0.681838 0.08337532 :BAN00049: 49 0.593177 0.754185 0.00000000 :BAN00050: 50 0.593645 0.754185 0.00000000 :BAN00051: 51 0.743716 0.835746 0.00000000 :BAN00052: 52 0.783655 0.837079 0.00000000 :BAN00053: 53 0.822475 0.842441 0.00000000 Energy to separate low and high energystates: 0.16768 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04028 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1942 0.0261 2.1184 4.3053 0.0000 1.2992 1.2727 1.1712 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3046 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1218 0.4811 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.928342 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5398 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5901 0.3956 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.786786 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421154 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211032 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 0.1629 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3278 0.3641 0.3258 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503142 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832899032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243289993 Ry :2S 001: 2S -59.166969276 Ry :2PP001: 2P* -50.869230544 Ry :2P 001: 2P -49.951803822 Ry :3S 001: 3S -5.836540897 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.124 0.000 0.000 -584.124 :1S 002: 1S -860.072569991 Ry :2S 002: 2S -108.204954543 Ry :2PP002: 2P* -96.561515147 Ry :2P 002: 2P -93.874230047 Ry :3S 002: 3S -12.961795047 Ry :3PP002: 3P* -9.050754057 Ry :3P 002: 3P -8.681703091 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544846487 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.896 0.000 0.000 -763.896 :1S 004: 1S -2844.675344704 Ry :2S 004: 2S -451.659493473 Ry :2PP004: 2P* -425.873806166 Ry :2P 004: 2P -395.508451735 Ry :3S 004: 3S -95.664253522 Ry :3PP004: 3P* -84.798298646 Ry :3P 004: 3P -78.879808203 Ry :3DD004: 3D* -59.857983603 Ry :3D 004: 3D -58.591823227 Ry :4S 004: 4S -18.370083992 Ry :4PP004: 4P* -14.373273647 Ry :4P 004: 4P -13.115509405 Ry :4DD004: 4D* -6.567089158 Ry :4D 004: 4D -6.348973598 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867185 0.000000 14883.117297 14888.984481 :RTO002: 2 39.250092 0.000000 34991.570679 35030.820770 :RTO003: 3 15.200748 0.000000 304.050007 319.250754 :RTO004: 4 321.197965 0.000000 350518.814617 350840.012582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001841 :DIS : CHARGE DISTANCE ( 0.0014562 for atom 1 spin 1) 0.0005970 :BIG check (qbig,qrms,qtot) 0.485D-03 0.562D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10633 DISTAN 0.0001897 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004006 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.9234 Expected 0.1286 Next 0.1388 All 0.9132 :INFO : Bounds 0.369D-01 0.200D+00 0.721D+00 0.369D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 0.923 PRED 0.129 NEXT 0.139 :INFO : DMIXM and Projections 0.369D-01 0.139D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.114D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.629D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265958 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213543 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.108 0.000 0.000 161.108 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 0.000 161.108 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 161.108000000 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 -------- --------- :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 = 0.55074E+00 :EFG001: EFG = 0.81692 *10**21 V / m**2 V20 TOT/SRF= 0.70748 -0.03502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40846 0.00000 0.00000 -0.40846 0.00000 0.00000 0.00000 -0.40846 0.00000 0.00000 -0.40846 0.00000 0.00000 0.00000 0.81692 0.00000 0.00000 0.81692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85717 *10**21 V / m**2 V20 TOT/SRF= -1.60835 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92858 0.00000 0.00000 0.92858 0.00000 0.00000 0.00000 0.92858 0.00000 0.00000 0.92858 0.00000 0.00000 0.00000 -1.85717 0.00000 0.00000 -1.85717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08331 *10**21 V / m**2 V20 TOT/SRF= 0.93817 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54165 0.00000 0.00000 -0.54165 0.00000 0.00000 0.00000 -0.54165 0.00000 0.00000 -0.54165 0.00000 0.00000 0.00000 1.08331 0.00000 0.00000 1.08331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90276E-01 :EFG004: EFG = 3.52386 *10**21 V / m**2 V20 TOT/SRF= 3.05175 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76193 0.00000 0.00000 -1.76193 0.00000 0.00000 0.00000 -1.76193 0.00000 0.00000 -1.76193 0.00000 0.00000 0.00000 3.52386 0.00000 0.00000 3.52386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.837 0.000 0.000 744.837 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.341 0.000 0.000 885.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654588E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654588E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213825E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213825E-02 :DEN : DENSITY INTEGRALS = -19163.456097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19862 -0.83427 v5,v5c,v5x -1.05170 -0.29138 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476826 -3.3476826 -3.3435792 -3.3435792 -3.3377525 :EIG00006: -3.3368810 -1.9686239 -1.9683815 -1.9678323 -1.9678323 :EIG00011: -1.9677750 -1.9677750 -1.9676297 -1.9676098 -1.9668021 :EIG00016: -1.9667564 -1.7310034 -1.7143359 -0.7938726 -0.6957481 :EIG00021: -0.5447833 -0.5447833 -0.5184164 -0.5097240 -0.5097240 :EIG00026: -0.4253651 -0.2545276 -0.1729533 0.2470364 0.2823947 :EIG00031: 0.2865800 0.3043457 0.3043457 0.3374724 0.3374724 :EIG00036: 0.3429675 0.3921543 0.4130141 0.4130141 0.4140838 :EIG00041: 0.4140838 0.4898597 0.5274128 0.5291046 0.5556328 :EIG00046: 0.5556328 0.5699059 0.6799577 0.7541969 0.7541969 :EIG00051: 0.7581958 0.7836484 0.8343404 0.8350108 0.8365522 :EIG00056: 0.8485076 0.8485076 0.8574756 0.8574756 0.8593197 :EIG00061: 0.8625306 0.8672192 0.8672192 0.8745923 0.8831496 :EIG00066: 0.8831496 0.9005695 0.9363540 0.9635033 0.9932371 :EIG00071: 1.0110705 1.0594813 1.0801549 1.0869661 1.0869661 :EIG00076: 1.1078700 1.1078700 1.1831469 1.2508968 1.2508968 :EIG00081: 1.2675146 1.3573886 1.4378404 1.4617485 1.4617485 :EIG00086: 1.5264034 1.5313867 1.5703124 1.5762222 1.5762222 :EIG00091: 1.6789526 1.6789526 1.6921445 1.7607802 1.8687679 :EIG00096: 1.9084117 1.9084117 1.9483013 1.9675823 1.9675823 :EIG00101: 1.9687577 1.9910471 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369533 0.421902 2.00000000 :BAN00039: 39 0.378289 0.439409 2.00000000 :BAN00040: 40 0.401701 0.441116 2.00000000 :BAN00041: 41 0.414084 0.458000 2.00000000 :BAN00042: 42 0.440349 0.494249 2.00000000 :BAN00043: 43 0.451209 0.527415 2.00000000 :BAN00044: 44 0.460372 0.546736 1.98150543 :BAN00045: 45 0.494157 0.557188 1.93414621 :BAN00046: 46 0.496278 0.557188 1.90530444 :BAN00047: 47 0.514418 0.657644 0.09566949 :BAN00048: 48 0.517669 0.681841 0.08337443 :BAN00049: 49 0.593210 0.754197 0.00000000 :BAN00050: 50 0.593678 0.754197 0.00000000 :BAN00051: 51 0.743726 0.835735 0.00000000 :BAN00052: 52 0.783648 0.837067 0.00000000 :BAN00053: 53 0.822468 0.842429 0.00000000 Energy to separate low and high energystates: 0.16769 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1940 0.0261 2.1184 4.3053 0.0000 1.2992 1.2726 1.1712 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3808 0.3615 0.3956 6.1216 0.4811 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.924175 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0174 0.0102 0.5398 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5902 0.3956 0.0566 0.4678 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788234 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421183 :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 -0.6976 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210940 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3278 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.502710 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832254276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243275508 Ry :2S 001: 2S -59.166945107 Ry :2PP001: 2P* -50.869207700 Ry :2P 001: 2P -49.951780859 Ry :3S 001: 3S -5.836505360 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.878 0.000 0.000 -583.878 :1S 002: 1S -860.072569725 Ry :2S 002: 2S -108.204953270 Ry :2PP002: 2P* -96.561514023 Ry :2P 002: 2P -93.874228904 Ry :3S 002: 3S -12.961792733 Ry :3PP002: 3P* -9.050751735 Ry :3P 002: 3P -8.681700750 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544867083 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.953 0.000 0.000 -763.953 :1S 004: 1S -2844.675358700 Ry :2S 004: 2S -451.659507131 Ry :2PP004: 2P* -425.873819908 Ry :2P 004: 2P -395.508465448 Ry :3S 004: 3S -95.664266363 Ry :3PP004: 3P* -84.798311526 Ry :3P 004: 3P -78.879821043 Ry :3DD004: 3D* -59.857996557 Ry :3D 004: 3D -58.591836167 Ry :4S 004: 4S -18.370096010 Ry :4PP004: 4P* -14.373285636 Ry :4P 004: 4P -13.115521352 Ry :4DD004: 4D* -6.567101035 Ry :4D 004: 4D -6.348985462 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867027 0.000000 14883.117514 14888.984540 :RTO002: 2 39.250080 0.000000 34991.570678 35030.820758 :RTO003: 3 15.200771 0.000000 304.050009 319.250780 :RTO004: 4 321.198126 0.000000 350518.814898 350840.013025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211834 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265958 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213543 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001657 :DIS : CHARGE DISTANCE ( 0.0012574 for atom 1 spin 1) 0.0005193 :BIG check (qbig,qrms,qtot) 0.419D-03 0.487D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10634 DISTAN 0.0001699 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003459 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.8797 Expected 0.1388 Next 0.1514 All 0.8646 :INFO : Bounds 0.426D-01 0.200D+00 0.661D+00 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 0.880 PRED 0.139 NEXT 0.151 :INFO : DMIXM and Projections 0.426D-01 0.151D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.119D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.472D-02 |PRATT|= 0.630D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431122 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213369 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.959 0.000 0.000 160.959 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 0.000 160.959 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 160.959000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.83072 *10**21 V / m**2 V20 TOT/SRF= 0.71942 -0.03491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41536 0.00000 0.00000 -0.41536 0.00000 0.00000 0.00000 -0.41536 0.00000 0.00000 -0.41536 0.00000 0.00000 0.00000 0.83072 0.00000 0.00000 0.83072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83266 *10**21 V / m**2 V20 TOT/SRF= -1.58713 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91633 0.00000 0.00000 0.91633 0.00000 0.00000 0.00000 0.91633 0.00000 0.00000 0.91633 0.00000 0.00000 0.00000 -1.83266 0.00000 0.00000 -1.83266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08308 *10**21 V / m**2 V20 TOT/SRF= 0.93797 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54154 0.00000 0.00000 -0.54154 0.00000 0.00000 0.00000 -0.54154 0.00000 0.00000 -0.54154 0.00000 0.00000 0.00000 1.08308 0.00000 0.00000 1.08308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90229E-01 :EFG004: EFG = 3.51857 *10**21 V / m**2 V20 TOT/SRF= 3.04717 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75929 0.00000 0.00000 -1.75929 0.00000 0.00000 0.00000 -1.75929 0.00000 0.00000 -1.75929 0.00000 0.00000 0.00000 3.51857 0.00000 0.00000 3.51857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.162 0.000 0.000 743.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.553 0.000 0.000 885.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654488E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213968E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213968E-02 :DEN : DENSITY INTEGRALS = -19163.455881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19855 -0.83427 v5,v5c,v5x -1.05153 -0.29117 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475114 -3.3475114 -3.3434077 -3.3434077 -3.3376487 :EIG00006: -3.3367772 -1.9686129 -1.9683705 -1.9678280 -1.9678280 :EIG00011: -1.9677707 -1.9677707 -1.9676192 -1.9675993 -1.9668004 :EIG00016: -1.9667547 -1.7310518 -1.7143836 -0.7939353 -0.6958191 :EIG00021: -0.5448333 -0.5448333 -0.5184587 -0.5097727 -0.5097727 :EIG00026: -0.4254080 -0.2544830 -0.1729215 0.2470180 0.2824417 :EIG00031: 0.2865152 0.3042866 0.3042866 0.3375448 0.3375448 :EIG00036: 0.3430307 0.3923144 0.4130870 0.4130870 0.4140358 :EIG00041: 0.4140358 0.4899600 0.5275905 0.5291763 0.5557323 :EIG00046: 0.5557323 0.5700781 0.6799577 0.7542441 0.7542441 :EIG00051: 0.7581902 0.7836188 0.8344267 0.8349568 0.8365596 :EIG00056: 0.8484577 0.8484577 0.8574292 0.8574292 0.8592713 :EIG00061: 0.8624958 0.8671724 0.8671724 0.8745444 0.8830998 :EIG00066: 0.8830998 0.9005230 0.9363312 0.9634673 0.9932174 :EIG00071: 1.0110215 1.0595089 1.0801293 1.0869733 1.0869733 :EIG00076: 1.1078543 1.1078543 1.1831267 1.2508916 1.2508916 :EIG00081: 1.2675022 1.3574068 1.4378525 1.4617521 1.4617521 :EIG00086: 1.5264604 1.5313580 1.5703432 1.5762528 1.5762528 :EIG00091: 1.6789280 1.6789280 1.6922020 1.7607950 1.8687760 :EIG00096: 1.9084264 1.9084264 1.9482899 1.9675803 1.9675803 :EIG00101: 1.9687485 1.9910428 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369589 0.421848 2.00000000 :BAN00039: 39 0.378306 0.439514 2.00000000 :BAN00040: 40 0.401649 0.441223 2.00000000 :BAN00041: 41 0.414036 0.458142 2.00000000 :BAN00042: 42 0.440462 0.494351 2.00000000 :BAN00043: 43 0.451282 0.527593 2.00000000 :BAN00044: 44 0.460393 0.546793 1.98153164 :BAN00045: 45 0.494312 0.557285 1.93406557 :BAN00046: 46 0.496397 0.557285 1.90539511 :BAN00047: 47 0.514538 0.657702 0.09563822 :BAN00048: 48 0.517788 0.681854 0.08336945 :BAN00049: 49 0.593349 0.754244 0.00000000 :BAN00050: 50 0.593816 0.754244 0.00000000 :BAN00051: 51 0.743768 0.835691 0.00000000 :BAN00052: 52 0.783619 0.837015 0.00000000 :BAN00053: 53 0.822435 0.842380 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1930 0.0261 2.1185 4.3053 0.0000 1.2991 1.2722 1.1710 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1207 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.906061 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.794312 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210568 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3641 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.500853 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829616545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243216671 Ry :2S 001: 2S -59.166844074 Ry :2PP001: 2P* -50.869112425 Ry :2P 001: 2P -49.951685065 Ry :3S 001: 3S -5.836355970 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.841 0.000 0.000 -582.841 :1S 002: 1S -860.072571784 Ry :2S 002: 2S -108.204951232 Ry :2PP002: 2P* -96.561512558 Ry :2P 002: 2P -93.874227363 Ry :3S 002: 3S -12.961787297 Ry :3PP002: 3P* -9.050746246 Ry :3P 002: 3P -8.681695196 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544948834 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.137 0.000 0.000 -764.137 :1S 004: 1S -2844.675413178 Ry :2S 004: 2S -451.659561233 Ry :2PP004: 2P* -425.873874128 Ry :2P 004: 2P -395.508519629 Ry :3S 004: 3S -95.664319108 Ry :3PP004: 3P* -84.798364336 Ry :3P 004: 3P -78.879873781 Ry :3DD004: 3D* -59.858049502 Ry :3D 004: 3D -58.591889087 Ry :4S 004: 4S -18.370146903 Ry :4PP004: 4P* -14.373336433 Ry :4P 004: 4P -13.115572019 Ry :4DD004: 4D* -6.567151460 Ry :4D 004: 4D -6.349035845 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866358 0.000000 14883.118472 14888.984831 :RTO002: 2 39.250098 0.000000 34991.570650 35030.820748 :RTO003: 3 15.200857 0.000000 304.050019 319.250876 :RTO004: 4 321.198884 0.000000 350518.816005 350840.014889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213015 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431122 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213369 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000275 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000921 :DIS : CHARGE DISTANCE ( 0.0004161 for atom 1 spin 1) 0.0001931 :BIG check (qbig,qrms,qtot) 0.139D-03 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10639 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0001170 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.4676 Expected 0.1514 Next 0.4040 All 0.3486 :INFO : Bounds 0.853D-01 0.200D+00 0.248D+00 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 4.163 RED 0.468 PRED 0.151 NEXT 0.404 :INFO : DMIXM and Projections 0.853D-01 0.404D+00 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.133D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.439D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213321 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.321 0.000 0.000 160.321 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 0.000 160.321 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 160.321000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83607 *10**21 V / m**2 V20 TOT/SRF= 0.72406 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41804 0.00000 0.00000 -0.41804 0.00000 0.00000 0.00000 -0.41804 0.00000 0.00000 -0.41804 0.00000 0.00000 0.00000 0.83607 0.00000 0.00000 0.83607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82398 *10**21 V / m**2 V20 TOT/SRF= -1.57961 -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 0.91199 0.00000 0.00000 0.91199 0.00000 0.00000 0.00000 0.91199 0.00000 0.00000 0.91199 0.00000 0.00000 0.00000 -1.82398 0.00000 0.00000 -1.82398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08278 *10**21 V / m**2 V20 TOT/SRF= 0.93771 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54139 0.00000 0.00000 -0.54139 0.00000 0.00000 0.00000 -0.54139 0.00000 0.00000 -0.54139 0.00000 0.00000 0.00000 1.08278 0.00000 0.00000 1.08278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90213E-01 :EFG004: EFG = 3.51624 *10**21 V / m**2 V20 TOT/SRF= 3.04515 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75812 0.00000 0.00000 -1.75812 0.00000 0.00000 0.00000 -1.75812 0.00000 0.00000 -1.75812 0.00000 0.00000 0.00000 3.51624 0.00000 0.00000 3.51624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.423 0.000 0.000 742.423 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 885.512 0.000 0.000 885.512 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557215E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654422E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214097E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214097E-02 :DEN : DENSITY INTEGRALS = -19163.455837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19852 -0.83428 v5,v5c,v5x -1.05147 -0.29109 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63482 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474466 -3.3474466 -3.3433429 -3.3433429 -3.3376112 :EIG00006: -3.3367396 -1.9686189 -1.9683766 -1.9678362 -1.9678362 :EIG00011: -1.9677789 -1.9677789 -1.9676253 -1.9676054 -1.9668094 :EIG00016: -1.9667637 -1.7310689 -1.7144006 -0.7939557 -0.6958414 :EIG00021: -0.5448510 -0.5448510 -0.5184735 -0.5097902 -0.5097902 :EIG00026: -0.4254224 -0.2544692 -0.1729139 0.2470126 0.2824573 :EIG00031: 0.2864942 0.3042674 0.3042674 0.3375707 0.3375707 :EIG00036: 0.3430552 0.3923752 0.4131123 0.4131123 0.4140212 :EIG00041: 0.4140212 0.4899968 0.5276580 0.5292019 0.5557687 :EIG00046: 0.5557687 0.5701437 0.6799567 0.7542594 0.7542594 :EIG00051: 0.7581877 0.7836079 0.8344587 0.8349387 0.8365615 :EIG00056: 0.8484405 0.8484405 0.8574131 0.8574131 0.8592543 :EIG00061: 0.8624836 0.8671564 0.8671564 0.8745280 0.8830828 :EIG00066: 0.8830828 0.9005059 0.9363240 0.9634546 0.9932106 :EIG00071: 1.0110040 1.0595195 1.0801195 1.0869760 1.0869760 :EIG00076: 1.1078490 1.1078490 1.1831193 1.2508893 1.2508893 :EIG00081: 1.2674981 1.3574131 1.4378549 1.4617531 1.4617531 :EIG00086: 1.5264800 1.5313472 1.5703523 1.5762642 1.5762642 :EIG00091: 1.6789191 1.6789191 1.6922232 1.7608000 1.8687792 :EIG00096: 1.9084315 1.9084315 1.9482852 1.9675789 1.9675789 :EIG00101: 1.9687452 1.9910423 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369609 0.421832 2.00000000 :BAN00039: 39 0.378313 0.439552 2.00000000 :BAN00040: 40 0.401634 0.441263 2.00000000 :BAN00041: 41 0.414021 0.458196 2.00000000 :BAN00042: 42 0.440504 0.494388 2.00000000 :BAN00043: 43 0.451309 0.527661 2.00000000 :BAN00044: 44 0.460400 0.546814 1.98154205 :BAN00045: 45 0.494370 0.557320 1.93403456 :BAN00046: 46 0.496441 0.557320 1.90543106 :BAN00047: 47 0.514583 0.657723 0.09562575 :BAN00048: 48 0.517833 0.681858 0.08336658 :BAN00049: 49 0.593401 0.754259 0.00000000 :BAN00050: 50 0.593868 0.754259 0.00000000 :BAN00051: 51 0.743782 0.835676 0.00000000 :BAN00052: 52 0.783608 0.836998 0.00000000 :BAN00053: 53 0.822424 0.842363 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1927 0.0261 2.1185 4.3053 0.0000 1.2991 1.2720 1.1709 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1203 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.898660 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.796679 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210465 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.500088 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828792268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243203149 Ry :2S 001: 2S -59.166810497 Ry :2PP001: 2P* -50.869081570 Ry :2P 001: 2P -49.951653965 Ry :3S 001: 3S -5.836300039 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.382 0.000 0.000 -582.382 :1S 002: 1S -860.072582878 Ry :2S 002: 2S -108.204960586 Ry :2PP002: 2P* -96.561522121 Ry :2P 002: 2P -93.874236897 Ry :3S 002: 3S -12.961795490 Ry :3PP002: 3P* -9.050754369 Ry :3P 002: 3P -8.681703275 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544972306 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.111 0.000 0.000 -764.111 :1S 004: 1S -2844.675418937 Ry :2S 004: 2S -451.659569214 Ry :2PP004: 2P* -425.873881619 Ry :2P 004: 2P -395.508527292 Ry :3S 004: 3S -95.664331219 Ry :3PP004: 3P* -84.798376245 Ry :3P 004: 3P -78.879885892 Ry :3DD004: 3D* -59.858061065 Ry :3D 004: 3D -58.591900722 Ry :4S 004: 4S -18.370162706 Ry :4PP004: 4P* -14.373352307 Ry :4P 004: 4P -13.115588027 Ry :4DD004: 4D* -6.567167649 Ry :4D 004: 4D -6.349052073 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866088 0.000000 14883.118979 14888.985067 :RTO002: 2 39.250252 0.000000 34991.570637 35030.820889 :RTO003: 3 15.200876 0.000000 304.050020 319.250896 :RTO004: 4 321.199186 0.000000 350518.816090 350840.015276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213367 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213321 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0001095 for atom 2 spin 1) 0.0000715 :BIG check (qbig,qrms,qtot) 0.365D-04 0.563D-04 0.715D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10636 DISTAN 0.0000731 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000387 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.5847 Expected 0.4040 Next 0.3383 All 0.3806 :INFO : Bounds 0.171D+00 0.200D+00 0.296D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 0.585 PRED 0.404 NEXT 0.338 :INFO : DMIXM and Projections 0.171D+00 0.338D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.181D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.331D-03 ANGLE= 64.7 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263890 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.041 0.000 0.000 160.041 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 0.000 160.041 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 160.041000000 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 -------- --------- :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 = 0.55096E+00 :EFG001: EFG = 0.84845 *10**21 V / m**2 V20 TOT/SRF= 0.73478 -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 -0.42423 0.00000 0.00000 -0.42423 0.00000 0.00000 0.00000 -0.42423 0.00000 0.00000 -0.42423 0.00000 0.00000 0.00000 0.84845 0.00000 0.00000 0.84845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.80737 *10**21 V / m**2 V20 TOT/SRF= -1.56523 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90368 0.00000 0.00000 0.90368 0.00000 0.00000 0.00000 0.90368 0.00000 0.00000 0.90368 0.00000 0.00000 0.00000 -1.80737 0.00000 0.00000 -1.80737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08125 *10**21 V / m**2 V20 TOT/SRF= 0.93639 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54063 0.00000 0.00000 -0.54063 0.00000 0.00000 0.00000 -0.54063 0.00000 0.00000 -0.54063 0.00000 0.00000 0.00000 1.08125 0.00000 0.00000 1.08125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90178E-01 :EFG004: EFG = 3.50962 *10**21 V / m**2 V20 TOT/SRF= 3.03942 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75481 0.00000 0.00000 -1.75481 0.00000 0.00000 0.00000 -1.75481 0.00000 0.00000 -1.75481 0.00000 0.00000 0.00000 3.50962 0.00000 0.00000 3.50962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.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 885.163 0.000 0.000 885.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559800E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654175E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214702E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214702E-02 :DEN : DENSITY INTEGRALS = -19163.455894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05132 -0.29090 -0.76042 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472974 -3.3472974 -3.3431934 -3.3431934 -3.3375295 :EIG00006: -3.3366579 -1.9686557 -1.9684134 -1.9678761 -1.9678761 :EIG00011: -1.9678188 -1.9678188 -1.9676625 -1.9676425 -1.9668506 :EIG00016: -1.9668049 -1.7311086 -1.7144403 -0.7939950 -0.6958812 :EIG00021: -0.5448912 -0.5448912 -0.5185070 -0.5098305 -0.5098305 :EIG00026: -0.4254525 -0.2544462 -0.1729078 0.2470046 0.2824874 :EIG00031: 0.2864546 0.3042310 0.3042310 0.3376255 0.3376255 :EIG00036: 0.3431128 0.3925155 0.4131636 0.4131636 0.4139963 :EIG00041: 0.4139963 0.4900777 0.5278137 0.5292562 0.5558486 :EIG00046: 0.5558486 0.5702958 0.6799517 0.7542875 0.7542875 :EIG00051: 0.7581796 0.7835809 0.8345301 0.8348988 0.8365626 :EIG00056: 0.8484011 0.8484011 0.8573757 0.8573757 0.8592141 :EIG00061: 0.8624541 0.8671190 0.8671190 0.8744905 0.8830434 :EIG00066: 0.8830434 0.9004667 0.9363074 0.9634266 0.9931943 :EIG00071: 1.0109648 1.0595429 1.0800960 1.0869808 1.0869808 :EIG00076: 1.1078369 1.1078369 1.1831028 1.2508821 1.2508821 :EIG00081: 1.2674890 1.3574249 1.4378546 1.4617538 1.4617538 :EIG00086: 1.5265191 1.5313221 1.5703654 1.5762891 1.5762891 :EIG00091: 1.6788988 1.6788988 1.6922700 1.7608084 1.8687862 :EIG00096: 1.9084404 1.9084404 1.9482722 1.9675736 1.9675736 :EIG00101: 1.9687372 1.9910425 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421803 2.00000000 :BAN00039: 39 0.378335 0.439638 2.00000000 :BAN00040: 40 0.401606 0.441352 2.00000000 :BAN00041: 41 0.413996 0.458319 2.00000000 :BAN00042: 42 0.440599 0.494471 2.00000000 :BAN00043: 43 0.451365 0.527816 2.00000000 :BAN00044: 44 0.460412 0.546856 1.98156690 :BAN00045: 45 0.494504 0.557397 1.93396288 :BAN00046: 46 0.496541 0.557397 1.90551694 :BAN00047: 47 0.514685 0.657766 0.09559580 :BAN00048: 48 0.517932 0.681864 0.08335749 :BAN00049: 49 0.593519 0.754288 0.00000000 :BAN00050: 50 0.593985 0.754288 0.00000000 :BAN00051: 51 0.743806 0.835642 0.00000000 :BAN00052: 52 0.783581 0.836958 0.00000000 :BAN00053: 53 0.822396 0.842325 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1918 0.0261 2.1185 4.3053 0.0000 1.2991 1.2715 1.1707 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3615 0.3957 6.1195 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.880070 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5909 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.802114 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210328 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499178 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498198 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827333369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243191842 Ry :2S 001: 2S -59.166742132 Ry :2PP001: 2P* -50.869020854 Ry :2P 001: 2P -49.951592562 Ry :3S 001: 3S -5.836172733 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.165 0.000 0.000 -581.165 :1S 002: 1S -860.072621615 Ry :2S 002: 2S -108.204997115 Ry :2PP002: 2P* -96.561558633 Ry :2P 002: 2P -93.874273408 Ry :3S 002: 3S -12.961836667 Ry :3PP002: 3P* -9.050795294 Ry :3P 002: 3P -8.681744174 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545007478 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.866 0.000 0.000 -763.866 :1S 004: 1S -2844.675392731 Ry :2S 004: 2S -451.659555762 Ry :2PP004: 2P* -425.873865292 Ry :2P 004: 2P -395.508511971 Ry :3S 004: 3S -95.664342390 Ry :3PP004: 3P* -84.798386217 Ry :3P 004: 3P -78.879897059 Ry :3DD004: 3D* -59.858068946 Ry :3D 004: 3D -58.591909037 Ry :4S 004: 4S -18.370195551 Ry :4PP004: 4P* -14.373385587 Ry :4P 004: 4P -13.115622115 Ry :4DD004: 4D* -6.567202789 Ry :4D 004: 4D -6.349087442 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865430 0.000000 14883.120550 14888.985980 :RTO002: 2 39.250969 0.000000 34991.570401 35030.821370 :RTO003: 3 15.200884 0.000000 304.050016 319.250900 :RTO004: 4 321.200138 0.000000 350518.815603 350840.015741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213901 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263890 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002542 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000501 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0007081 for atom 1 spin 1) 0.0002727 :BIG check (qbig,qrms,qtot) 0.236D-03 0.268D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10612 DISTAN 0.0000835 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0001967 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 3.6812 Expected 0.3383 Next 0.0765 All 4.2176 :INFO : Bounds 0.853D-01 0.200D+00 0.131D+01 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 3.681 PRED 0.338 NEXT 0.076 :INFO : DMIXM and Projections 0.853D-01 0.765D-01 :DIRP : |BROYD|= 0.889D-03 |PRATT|= 0.110D-03 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.396D-02 |PRATT|= 0.712D-03 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264424 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213350 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.294 0.000 0.000 159.294 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.297 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.294 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.297000000 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 = 0.55088E+00 :EFG001: EFG = 0.83665 *10**21 V / m**2 V20 TOT/SRF= 0.72456 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41832 0.00000 0.00000 -0.41832 0.00000 0.00000 0.00000 -0.41832 0.00000 0.00000 -0.41832 0.00000 0.00000 0.00000 0.83665 0.00000 0.00000 0.83665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82820 *10**21 V / m**2 V20 TOT/SRF= -1.58327 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91410 0.00000 0.00000 0.91410 0.00000 0.00000 0.00000 0.91410 0.00000 0.00000 0.91410 0.00000 0.00000 0.00000 -1.82820 0.00000 0.00000 -1.82820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08133 *10**21 V / m**2 V20 TOT/SRF= 0.93646 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 1.08133 0.00000 0.00000 1.08133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90215E-01 :EFG004: EFG = 3.51392 *10**21 V / m**2 V20 TOT/SRF= 3.04314 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75696 0.00000 0.00000 -1.75696 0.00000 0.00000 0.00000 -1.75696 0.00000 0.00000 -1.75696 0.00000 0.00000 0.00000 3.51392 0.00000 0.00000 3.51392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.786 0.000 0.000 741.786 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.128 0.000 0.000 885.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :DEN : DENSITY INTEGRALS = -19163.456180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05146 -0.29107 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474386 -3.3474386 -3.3433348 -3.3433348 -3.3376136 :EIG00006: -3.3367421 -1.9686624 -1.9684201 -1.9678771 -1.9678771 :EIG00011: -1.9678198 -1.9678198 -1.9676688 -1.9676489 -1.9668494 :EIG00016: -1.9668037 -1.7310698 -1.7144020 -0.7939479 -0.6958290 :EIG00021: -0.5448513 -0.5448513 -0.5184731 -0.5097915 -0.5097915 :EIG00026: -0.4254192 -0.2544818 -0.1729325 0.2470173 0.2824498 :EIG00031: 0.2865032 0.3042753 0.3042753 0.3375665 0.3375665 :EIG00036: 0.3430597 0.3923839 0.4131047 0.4131047 0.4140309 :EIG00041: 0.4140309 0.4899963 0.5276671 0.5291982 0.5557676 :EIG00046: 0.5557676 0.5701539 0.6799514 0.7542493 0.7542493 :EIG00051: 0.7581844 0.7836050 0.8344593 0.8349420 0.8365570 :EIG00056: 0.8484415 0.8484415 0.8574133 0.8574133 0.8592535 :EIG00061: 0.8624825 0.8671569 0.8671569 0.8745291 0.8830836 :EIG00066: 0.8830836 0.9005041 0.9363256 0.9634553 0.9932100 :EIG00071: 1.0110040 1.0595200 1.0801159 1.0869745 1.0869745 :EIG00076: 1.1078491 1.1078491 1.1831184 1.2508858 1.2508858 :EIG00081: 1.2674981 1.3574100 1.4378453 1.4617508 1.4617508 :EIG00086: 1.5264732 1.5313454 1.5703414 1.5762641 1.5762641 :EIG00091: 1.6789176 1.6789176 1.6922237 1.7607965 1.8687795 :EIG00096: 1.9084287 1.9084287 1.9482814 1.9675750 1.9675750 :EIG00101: 1.9687445 1.9910448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421842 2.00000000 :BAN00039: 39 0.378319 0.439553 2.00000000 :BAN00040: 40 0.401644 0.441265 2.00000000 :BAN00041: 41 0.414031 0.458202 2.00000000 :BAN00042: 42 0.440507 0.494388 2.00000000 :BAN00043: 43 0.451306 0.527670 2.00000000 :BAN00044: 44 0.460394 0.546809 1.98154500 :BAN00045: 45 0.494377 0.557319 1.93402644 :BAN00046: 46 0.496443 0.557319 1.90544330 :BAN00047: 47 0.514586 0.657718 0.09562220 :BAN00048: 48 0.517834 0.681853 0.08336306 :BAN00049: 49 0.593406 0.754249 0.00000000 :BAN00050: 50 0.593872 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835678 0.00000000 :BAN00052: 52 0.783605 0.837000 0.00000000 :BAN00053: 53 0.822423 0.842365 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2991 1.2719 1.1708 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1202 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.895501 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.797070 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210607 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.499763 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829527679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1336123492 = 26.1696957441 sum_i Sigma_oo(i)*n(i)/2= 81.8932843859 *n/2= 81.916405201 :EORB -0.703057643286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243242251 Ry :2S 001: 2S -59.166826268 Ry :2PP001: 2P* -50.869100385 Ry :2P 001: 2P -49.951672508 Ry :3S 001: 3S -5.836295522 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.986 0.000 0.000 -581.986 :1S 002: 1S -860.072615872 Ry :2S 002: 2S -108.204995206 Ry :2PP002: 2P* -96.561556164 Ry :2P 002: 2P -93.874271013 Ry :3S 002: 3S -12.961838640 Ry :3PP002: 3P* -9.050797314 Ry :3P 002: 3P -8.681746266 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544950711 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.838 0.000 0.000 -763.838 :1S 004: 1S -2844.675344898 Ry :2S 004: 2S -451.659508851 Ry :2PP004: 2P* -425.873818144 Ry :2P 004: 2P -395.508464905 Ry :3S 004: 3S -95.664297857 Ry :3PP004: 3P* -84.798341568 Ry :3P 004: 3P -78.879852534 Ry :3DD004: 3D* -59.858024077 Ry :3D 004: 3D -58.591864211 Ry :4S 004: 4S -18.370153842 Ry :4PP004: 4P* -14.373343992 Ry :4P 004: 4P -13.115580685 Ry :4DD004: 4D* -6.567161648 Ry :4D 004: 4D -6.349046353 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865977 0.000000 14883.119817 14888.985794 :RTO002: 2 39.250923 0.000000 34991.570385 35030.821308 :RTO003: 3 15.200834 0.000000 304.050012 319.250846 :RTO004: 4 321.199456 0.000000 350518.814713 350840.014169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264424 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213350 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0000238 for atom 3 spin 1) 0.0000173 :BIG check (qbig,qrms,qtot) 0.795D-05 0.125D-04 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10604 DISTAN 0.0000203 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000094 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.1755 Expected 0.0765 Next 0.7196 All 0.0580 :INFO : Bounds 0.171D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.552 RED 0.175 PRED 0.076 NEXT 0.720 :INFO : DMIXM and Projections 0.139D+00 0.720D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.389D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.671D-04 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.800 0.000 0.000 159.800 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 0.000 159.800 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 159.800000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83616 *10**21 V / m**2 V20 TOT/SRF= 0.72414 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41808 0.00000 0.00000 -0.41808 0.00000 0.00000 0.00000 -0.41808 0.00000 0.00000 -0.41808 0.00000 0.00000 0.00000 0.83616 0.00000 0.00000 0.83616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82960 *10**21 V / m**2 V20 TOT/SRF= -1.58448 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 -1.82960 0.00000 0.00000 -1.82960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08109 *10**21 V / m**2 V20 TOT/SRF= 0.93625 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54055 0.00000 0.00000 -0.54055 0.00000 0.00000 0.00000 -0.54055 0.00000 0.00000 -0.54055 0.00000 0.00000 0.00000 1.08109 0.00000 0.00000 1.08109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90213E-01 :EFG004: EFG = 3.51356 *10**21 V / m**2 V20 TOT/SRF= 3.04283 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75678 0.00000 0.00000 -1.75678 0.00000 0.00000 0.00000 -1.75678 0.00000 0.00000 -1.75678 0.00000 0.00000 0.00000 3.51356 0.00000 0.00000 3.51356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.671 0.000 0.000 741.671 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 885.362 0.000 0.000 885.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214694E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214694E-02 :DEN : DENSITY INTEGRALS = -19163.456328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474389 -3.3474389 -3.3433352 -3.3433352 -3.3376137 :EIG00006: -3.3367422 -1.9686615 -1.9684191 -1.9678756 -1.9678756 :EIG00011: -1.9678183 -1.9678183 -1.9676679 -1.9676480 -1.9668477 :EIG00016: -1.9668020 -1.7310719 -1.7144039 -0.7939537 -0.6958368 :EIG00021: -0.5448538 -0.5448538 -0.5184746 -0.5097936 -0.5097936 :EIG00026: -0.4254222 -0.2544806 -0.1729314 0.2470138 0.2824506 :EIG00031: 0.2864971 0.3042694 0.3042694 0.3375666 0.3375666 :EIG00036: 0.3430587 0.3923845 0.4131054 0.4131054 0.4140246 :EIG00041: 0.4140246 0.4899967 0.5276671 0.5291984 0.5557681 :EIG00046: 0.5557681 0.5701541 0.6799506 0.7542494 0.7542494 :EIG00051: 0.7581838 0.7836041 0.8344599 0.8349399 0.8365572 :EIG00056: 0.8484400 0.8484400 0.8574122 0.8574122 0.8592524 :EIG00061: 0.8624820 0.8671557 0.8671557 0.8745276 0.8830820 :EIG00066: 0.8830820 0.9005024 0.9363246 0.9634536 0.9932090 :EIG00071: 1.0110020 1.0595195 1.0801138 1.0869739 1.0869739 :EIG00076: 1.1078478 1.1078478 1.1831167 1.2508846 1.2508846 :EIG00081: 1.2674962 1.3574099 1.4378456 1.4617506 1.4617506 :EIG00086: 1.5264740 1.5313448 1.5703425 1.5762644 1.5762644 :EIG00091: 1.6789155 1.6789155 1.6922255 1.7607963 1.8687795 :EIG00096: 1.9084292 1.9084292 1.9482804 1.9675742 1.9675742 :EIG00101: 1.9687439 1.9910429 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369607 0.421835 2.00000000 :BAN00039: 39 0.378316 0.439553 2.00000000 :BAN00040: 40 0.401637 0.441265 2.00000000 :BAN00041: 41 0.414025 0.458202 2.00000000 :BAN00042: 42 0.440508 0.494388 2.00000000 :BAN00043: 43 0.451305 0.527670 2.00000000 :BAN00044: 44 0.460394 0.546809 1.98154523 :BAN00045: 45 0.494377 0.557319 1.93402554 :BAN00046: 46 0.496443 0.557319 1.90544385 :BAN00047: 47 0.514587 0.657718 0.09562219 :BAN00048: 48 0.517835 0.681852 0.08336318 :BAN00049: 49 0.593406 0.754249 0.00000000 :BAN00050: 50 0.593873 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835676 0.00000000 :BAN00052: 52 0.783604 0.836998 0.00000000 :BAN00053: 53 0.822422 0.842363 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1706 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.053476 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808724 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211292 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499133 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501564 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829985818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243247978 Ry :2S 001: 2S -59.166829497 Ry :2PP001: 2P* -50.869103951 Ry :2P 001: 2P -49.951676043 Ry :3S 001: 3S -5.836295895 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.920 0.000 0.000 -581.920 :1S 002: 1S -860.072611833 Ry :2S 002: 2S -108.204991693 Ry :2PP002: 2P* -96.561552515 Ry :2P 002: 2P -93.874267382 Ry :3S 002: 3S -12.961837335 Ry :3PP002: 3P* -9.050796005 Ry :3P 002: 3P -8.681744989 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544963704 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.053 0.000 0.000 -764.053 :1S 004: 1S -2844.675335963 Ry :2S 004: 2S -451.659501649 Ry :2PP004: 2P* -425.873810537 Ry :2P 004: 2P -395.508457439 Ry :3S 004: 3S -95.664294264 Ry :3PP004: 3P* -84.798337799 Ry :3P 004: 3P -78.879848945 Ry :3DD004: 3D* -59.858019993 Ry :3D 004: 3D -58.591860192 Ry :4S 004: 4S -18.370153827 Ry :4PP004: 4P* -14.373344075 Ry :4P 004: 4P -13.115580927 Ry :4DD004: 4D* -6.567162129 Ry :4D 004: 4D -6.349046881 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866074 0.000000 14883.119952 14888.986026 :RTO002: 2 39.250452 0.000000 34991.570313 35030.820764 :RTO003: 3 15.200861 0.000000 304.050017 319.250878 :RTO004: 4 321.199174 0.000000 350518.814626 350840.013799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213565 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000397 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0003872 for atom 1 spin 1) 0.0001221 :BIG check (qbig,qrms,qtot) 0.129D-03 0.139D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002732 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 20.8881 Expected 0.7196 Next 0.0388 All 23.8074 :INFO : Bounds 0.695D-01 0.200D+00 0.258D+01 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 20.888 PRED 0.720 NEXT 0.039 :INFO : DMIXM and Projections 0.695D-01 0.388D-01 :DIRP : |BROYD|= 0.608D-04 |PRATT|= 0.985D-04 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.971D-04 |PRATT|= 0.802D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.751 0.000 0.000 159.751 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 0.000 159.751 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 159.751000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83641 *10**21 V / m**2 V20 TOT/SRF= 0.72435 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41820 0.00000 0.00000 -0.41820 0.00000 0.00000 0.00000 -0.41820 0.00000 0.00000 -0.41820 0.00000 0.00000 0.00000 0.83641 0.00000 0.00000 0.83641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82884 *10**21 V / m**2 V20 TOT/SRF= -1.58382 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91442 0.00000 0.00000 0.91442 0.00000 0.00000 0.00000 0.91442 0.00000 0.00000 0.91442 0.00000 0.00000 0.00000 -1.82884 0.00000 0.00000 -1.82884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08121 *10**21 V / m**2 V20 TOT/SRF= 0.93636 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54061 0.00000 0.00000 -0.54061 0.00000 0.00000 0.00000 -0.54061 0.00000 0.00000 -0.54061 0.00000 0.00000 0.00000 1.08121 0.00000 0.00000 1.08121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90215E-01 :EFG004: EFG = 3.51379 *10**21 V / m**2 V20 TOT/SRF= 3.04303 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75689 0.00000 0.00000 -1.75689 0.00000 0.00000 0.00000 -1.75689 0.00000 0.00000 -1.75689 0.00000 0.00000 0.00000 3.51379 0.00000 0.00000 3.51379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.734 0.000 0.000 741.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.203 0.000 0.000 885.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555917E-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 0.4214648E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214648E-02 :DEN : DENSITY INTEGRALS = -19163.456251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05146 -0.29107 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474393 -3.3474393 -3.3433356 -3.3433356 -3.3376140 :EIG00006: -3.3367424 -1.9686631 -1.9684207 -1.9678775 -1.9678775 :EIG00011: -1.9678202 -1.9678202 -1.9676694 -1.9676495 -1.9668497 :EIG00016: -1.9668040 -1.7310702 -1.7144023 -0.7939497 -0.6958315 :EIG00021: -0.5448519 -0.5448519 -0.5184733 -0.5097919 -0.5097919 :EIG00026: -0.4254201 -0.2544817 -0.1729325 0.2470161 0.2824498 :EIG00031: 0.2865013 0.3042734 0.3042734 0.3375662 0.3375662 :EIG00036: 0.3430591 0.3923836 0.4131046 0.4131046 0.4140288 :EIG00041: 0.4140288 0.4899962 0.5276664 0.5291980 0.5557674 :EIG00046: 0.5557674 0.5701534 0.6799510 0.7542490 0.7542490 :EIG00051: 0.7581842 0.7836050 0.8344592 0.8349417 0.8365570 :EIG00056: 0.8484414 0.8484414 0.8574134 0.8574134 0.8592536 :EIG00061: 0.8624827 0.8671569 0.8671569 0.8745290 0.8830835 :EIG00066: 0.8830835 0.9005037 0.9363256 0.9634549 0.9932099 :EIG00071: 1.0110035 1.0595198 1.0801152 1.0869743 1.0869743 :EIG00076: 1.1078487 1.1078487 1.1831179 1.2508853 1.2508853 :EIG00081: 1.2674975 1.3574099 1.4378452 1.4617507 1.4617507 :EIG00086: 1.5264732 1.5313452 1.5703416 1.5762642 1.5762642 :EIG00091: 1.6789169 1.6789169 1.6922241 1.7607964 1.8687795 :EIG00096: 1.9084288 1.9084288 1.9482811 1.9675746 1.9675746 :EIG00101: 1.9687443 1.9910442 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369607 0.421840 2.00000000 :BAN00039: 39 0.378318 0.439552 2.00000000 :BAN00040: 40 0.401642 0.441265 2.00000000 :BAN00041: 41 0.414029 0.458202 2.00000000 :BAN00042: 42 0.440507 0.494388 2.00000000 :BAN00043: 43 0.451305 0.527669 2.00000000 :BAN00044: 44 0.460394 0.546809 1.98154497 :BAN00045: 45 0.494376 0.557319 1.93402623 :BAN00046: 46 0.496443 0.557319 1.90544320 :BAN00047: 47 0.514586 0.657718 0.09562234 :BAN00048: 48 0.517834 0.681852 0.08336325 :BAN00049: 49 0.593405 0.754249 0.00000000 :BAN00050: 50 0.593872 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835677 0.00000000 :BAN00052: 52 0.783605 0.836999 0.00000000 :BAN00053: 53 0.822423 0.842365 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1706 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.053484 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808754 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211316 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499135 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501547 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829950862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243245697 Ry :2S 001: 2S -59.166828426 Ry :2PP001: 2P* -50.869102716 Ry :2P 001: 2P -49.951674824 Ry :3S 001: 3S -5.836296190 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.955 0.000 0.000 -581.955 :1S 002: 1S -860.072615386 Ry :2S 002: 2S -108.204994929 Ry :2PP002: 2P* -96.561555834 Ry :2P 002: 2P -93.874270689 Ry :3S 002: 3S -12.961839119 Ry :3PP002: 3P* -9.050797786 Ry :3P 002: 3P -8.681746746 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544955157 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.908 0.000 0.000 -763.908 :1S 004: 1S -2844.675339745 Ry :2S 004: 2S -451.659504580 Ry :2PP004: 2P* -425.873813670 Ry :2P 004: 2P -395.508460502 Ry :3S 004: 3S -95.664295379 Ry :3PP004: 3P* -84.798339002 Ry :3P 004: 3P -78.879850057 Ry :3DD004: 3D* -59.858021355 Ry :3D 004: 3D -58.591861522 Ry :4S 004: 4S -18.370153151 Ry :4PP004: 4P* -14.373343350 Ry :4P 004: 4P -13.115580122 Ry :4DD004: 4D* -6.567161206 Ry :4D 004: 4D -6.349045935 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866081 0.000000 14883.119881 14888.985962 :RTO002: 2 39.250472 0.000000 34991.570360 35030.820832 :RTO003: 3 15.200846 0.000000 304.050014 319.250860 :RTO004: 4 321.199202 0.000000 350518.814647 350840.013849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213455 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000099 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000422 :DIS : CHARGE DISTANCE ( 0.0003892 for atom 1 spin 1) 0.0001209 :BIG check (qbig,qrms,qtot) 0.130D-03 0.139D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002728 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9978 Expected 0.0388 Next 0.0175 All 0.9984 :INFO : Bounds 0.696D-01 0.200D+00 0.571D+01 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.618 RED 0.998 PRED 0.039 NEXT 0.018 :INFO : DMIXM and Projections 0.696D-01 0.175D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.991D-04 ANGLE= 88.0 DEGREES :DIRB : |BROYD|= 0.179D-03 |PRATT|= 0.802D-03 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.779 0.000 0.000 159.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.295 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.295000000 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 = 0.55088E+00 :EFG001: EFG = 0.83591 *10**21 V / m**2 V20 TOT/SRF= 0.72392 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41795 0.00000 0.00000 -0.41795 0.00000 0.00000 0.00000 -0.41795 0.00000 0.00000 -0.41795 0.00000 0.00000 0.00000 0.83591 0.00000 0.00000 0.83591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83038 *10**21 V / m**2 V20 TOT/SRF= -1.58516 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91519 0.00000 0.00000 0.91519 0.00000 0.00000 0.00000 0.91519 0.00000 0.00000 0.91519 0.00000 0.00000 0.00000 -1.83038 0.00000 0.00000 -1.83038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08098 *10**21 V / m**2 V20 TOT/SRF= 0.93616 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54049 0.00000 0.00000 -0.54049 0.00000 0.00000 0.00000 -0.54049 0.00000 0.00000 -0.54049 0.00000 0.00000 0.00000 1.08098 0.00000 0.00000 1.08098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90212E-01 :EFG004: EFG = 3.51326 *10**21 V / m**2 V20 TOT/SRF= 3.04257 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75663 0.00000 0.00000 -1.75663 0.00000 0.00000 0.00000 -1.75663 0.00000 0.00000 -1.75663 0.00000 0.00000 0.00000 3.51326 0.00000 0.00000 3.51326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.627 0.000 0.000 741.627 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 885.530 0.000 0.000 885.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214746E-02 :DEN : DENSITY INTEGRALS = -19163.456343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474392 -3.3474392 -3.3433354 -3.3433354 -3.3376145 :EIG00006: -3.3367430 -1.9686597 -1.9684173 -1.9678734 -1.9678734 :EIG00011: -1.9678161 -1.9678161 -1.9676661 -1.9676462 -1.9668454 :EIG00016: -1.9667997 -1.7310736 -1.7144056 -0.7939567 -0.6958406 :EIG00021: -0.5448556 -0.5448556 -0.5184760 -0.5097954 -0.5097954 :EIG00026: -0.4254241 -0.2544796 -0.1729304 0.2470121 0.2824512 :EIG00031: 0.2864940 0.3042665 0.3042665 0.3375666 0.3375666 :EIG00036: 0.3430584 0.3923849 0.4131059 0.4131059 0.4140214 :EIG00041: 0.4140214 0.4899965 0.5276672 0.5291982 0.5557682 :EIG00046: 0.5557682 0.5701541 0.6799504 0.7542494 0.7542494 :EIG00051: 0.7581829 0.7836031 0.8344604 0.8349380 0.8365572 :EIG00056: 0.8484383 0.8484383 0.8574108 0.8574108 0.8592509 :EIG00061: 0.8624810 0.8671542 0.8671542 0.8745261 0.8830801 :EIG00066: 0.8830801 0.9005011 0.9363232 0.9634524 0.9932079 :EIG00071: 1.0110005 1.0595191 1.0801126 1.0869734 1.0869734 :EIG00076: 1.1078468 1.1078468 1.1831156 1.2508840 1.2508840 :EIG00081: 1.2674950 1.3574097 1.4378458 1.4617505 1.4617505 :EIG00086: 1.5264744 1.5313444 1.5703430 1.5762644 1.5762644 :EIG00091: 1.6789145 1.6789145 1.6922265 1.7607959 1.8687794 :EIG00096: 1.9084292 1.9084292 1.9482794 1.9675738 1.9675738 :EIG00101: 1.9687435 1.9910417 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369607 0.421832 2.00000000 :BAN00039: 39 0.378314 0.439553 2.00000000 :BAN00040: 40 0.401634 0.441266 2.00000000 :BAN00041: 41 0.414021 0.458203 2.00000000 :BAN00042: 42 0.440508 0.494388 2.00000000 :BAN00043: 43 0.451305 0.527670 2.00000000 :BAN00044: 44 0.460394 0.546809 1.98154558 :BAN00045: 45 0.494377 0.557319 1.93402551 :BAN00046: 46 0.496443 0.557319 1.90544462 :BAN00047: 47 0.514587 0.657718 0.09562186 :BAN00048: 48 0.517835 0.681852 0.08336243 :BAN00049: 49 0.593406 0.754249 0.00000000 :BAN00050: 50 0.593873 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835674 0.00000000 :BAN00052: 52 0.783603 0.836996 0.00000000 :BAN00053: 53 0.822420 0.842361 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1706 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.053324 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808666 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211272 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499133 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501586 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830018984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243250237 Ry :2S 001: 2S -59.166830877 Ry :2PP001: 2P* -50.869105450 Ry :2P 001: 2P -49.951677532 Ry :3S 001: 3S -5.836296361 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.899 0.000 0.000 -581.899 :1S 002: 1S -860.072608013 Ry :2S 002: 2S -108.204988064 Ry :2PP002: 2P* -96.561548819 Ry :2P 002: 2P -93.874263695 Ry :3S 002: 3S -12.961835217 Ry :3PP002: 3P* -9.050793895 Ry :3P 002: 3P -8.681742908 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969384 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 -2844.675333731 Ry :2S 004: 2S -451.659500047 Ry :2PP004: 2P* -425.873808780 Ry :2P 004: 2P -395.508455735 Ry :3S 004: 3S -95.664294093 Ry :3PP004: 3P* -84.798337559 Ry :3P 004: 3P -78.879848775 Ry :3DD004: 3D* -59.858019626 Ry :3D 004: 3D -58.591859850 Ry :4S 004: 4S -18.370155042 Ry :4PP004: 4P* -14.373345330 Ry :4P 004: 4P -13.115582246 Ry :4DD004: 4D* -6.567163536 Ry :4D 004: 4D -6.349048306 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866072 0.000000 14883.120014 14888.986086 :RTO002: 2 39.250426 0.000000 34991.570265 35030.820690 :RTO003: 3 15.200869 0.000000 304.050019 319.250889 :RTO004: 4 321.199176 0.000000 350518.814667 350840.013843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213632 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213283 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000392 :DIS : CHARGE DISTANCE ( 0.0003813 for atom 1 spin 1) 0.0001211 :BIG check (qbig,qrms,qtot) 0.127D-03 0.136D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0001017 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002725 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0001 Expected 0.0175 Next 0.0136 All 0.9992 :INFO : Bounds 0.696D-01 0.200D+00 0.735D+01 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 1.000 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.696D-01 0.136D-01 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.999D-04 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.802D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.728 0.000 0.000 159.728 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.322 0.000 0.000 121.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.728 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.728000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.322000000 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 = 0.55088E+00 :EFG001: EFG = 0.83592 *10**21 V / m**2 V20 TOT/SRF= 0.72393 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41796 0.00000 0.00000 -0.41796 0.00000 0.00000 0.00000 -0.41796 0.00000 0.00000 -0.41796 0.00000 0.00000 0.00000 0.83592 0.00000 0.00000 0.83592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83079 *10**21 V / m**2 V20 TOT/SRF= -1.58551 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91540 0.00000 0.00000 0.91540 0.00000 0.00000 0.00000 0.91540 0.00000 0.00000 0.91540 0.00000 0.00000 0.00000 -1.83079 0.00000 0.00000 -1.83079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08093 *10**21 V / m**2 V20 TOT/SRF= 0.93611 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08093 0.00000 0.00000 1.08093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.51286 *10**21 V / m**2 V20 TOT/SRF= 3.04223 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75643 0.00000 0.00000 -1.75643 0.00000 0.00000 0.00000 -1.75643 0.00000 0.00000 -1.75643 0.00000 0.00000 0.00000 3.51286 0.00000 0.00000 3.51286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.628 0.000 0.000 741.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.661 0.000 0.000 885.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555792E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555792E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214793E-02 :DEN : DENSITY INTEGRALS = -19163.456223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19851 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474390 -3.3474390 -3.3433353 -3.3433353 -3.3376165 :EIG00006: -3.3367450 -1.9686580 -1.9684157 -1.9678714 -1.9678714 :EIG00011: -1.9678141 -1.9678141 -1.9676644 -1.9676445 -1.9668433 :EIG00016: -1.9667976 -1.7310754 -1.7144074 -0.7939575 -0.6958411 :EIG00021: -0.5448572 -0.5448572 -0.5184775 -0.5097970 -0.5097970 :EIG00026: -0.4254251 -0.2544791 -0.1729297 0.2470118 0.2824514 :EIG00031: 0.2864932 0.3042658 0.3042658 0.3375662 0.3375662 :EIG00036: 0.3430586 0.3923852 0.4131059 0.4131059 0.4140208 :EIG00041: 0.4140208 0.4899953 0.5276678 0.5291973 0.5557676 :EIG00046: 0.5557676 0.5701544 0.6799504 0.7542491 0.7542491 :EIG00051: 0.7581817 0.7836017 0.8344609 0.8349360 0.8365570 :EIG00056: 0.8484363 0.8484363 0.8574089 0.8574089 0.8592490 :EIG00061: 0.8624795 0.8671521 0.8671521 0.8745242 0.8830780 :EIG00066: 0.8830780 0.9005000 0.9363216 0.9634514 0.9932067 :EIG00071: 1.0109993 1.0595184 1.0801120 1.0869731 1.0869731 :EIG00076: 1.1078460 1.1078460 1.1831148 1.2508837 1.2508837 :EIG00081: 1.2674943 1.3574093 1.4378458 1.4617504 1.4617504 :EIG00086: 1.5264744 1.5313441 1.5703429 1.5762641 1.5762641 :EIG00091: 1.6789142 1.6789142 1.6922272 1.7607951 1.8687792 :EIG00096: 1.9084289 1.9084289 1.9482783 1.9675737 1.9675737 :EIG00101: 1.9687432 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 0.369608 0.421832 2.00000000 :BAN00039: 39 0.378314 0.439552 2.00000000 :BAN00040: 40 0.401634 0.441265 2.00000000 :BAN00041: 41 0.414021 0.458202 2.00000000 :BAN00042: 42 0.440508 0.494387 2.00000000 :BAN00043: 43 0.451305 0.527670 2.00000000 :BAN00044: 44 0.460394 0.546808 1.98154633 :BAN00045: 45 0.494377 0.557319 1.93402620 :BAN00046: 46 0.496443 0.557319 1.90544648 :BAN00047: 47 0.514587 0.657718 0.09562078 :BAN00048: 48 0.517834 0.681852 0.08336021 :BAN00049: 49 0.593406 0.754249 0.00000000 :BAN00050: 50 0.593872 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835673 0.00000000 :BAN00052: 52 0.783602 0.836994 0.00000000 :BAN00053: 53 0.822419 0.842359 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052660 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808608 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211263 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499135 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501592 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830023868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251112 Ry :2S 001: 2S -59.166831490 Ry :2PP001: 2P* -50.869106097 Ry :2P 001: 2P -49.951678176 Ry :3S 001: 3S -5.836296961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.909 0.000 0.000 -581.909 :1S 002: 1S -860.072605156 Ry :2S 002: 2S -108.204985040 Ry :2PP002: 2P* -96.561545789 Ry :2P 002: 2P -93.874260665 Ry :3S 002: 3S -12.961833275 Ry :3PP002: 3P* -9.050791968 Ry :3P 002: 3P -8.681741005 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969026 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.335 0.000 0.000 -764.335 :1S 004: 1S -2844.675335625 Ry :2S 004: 2S -451.659501922 Ry :2PP004: 2P* -425.873810640 Ry :2P 004: 2P -395.508457600 Ry :3S 004: 3S -95.664296167 Ry :3PP004: 3P* -84.798339625 Ry :3P 004: 3P -78.879850848 Ry :3DD004: 3D* -59.858021669 Ry :3D 004: 3D -58.591861896 Ry :4S 004: 4S -18.370157238 Ry :4PP004: 4P* -14.373347532 Ry :4P 004: 4P -13.115584459 Ry :4DD004: 4D* -6.567165748 Ry :4D 004: 4D -6.349050519 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866074 0.000000 14883.120049 14888.986123 :RTO002: 2 39.250399 0.000000 34991.570231 35030.820630 :RTO003: 3 15.200865 0.000000 304.050019 319.250884 :RTO004: 4 321.199238 0.000000 350518.814828 350840.014066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0003760 for atom 1 spin 1) 0.0001182 :BIG check (qbig,qrms,qtot) 0.125D-03 0.134D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10608 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002694 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9865 Expected 0.0136 Next 0.0137 All 0.9885 :INFO : Bounds 0.705D-01 0.200D+00 0.731D+01 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.666 RED 0.986 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.705D-01 0.137D-01 :DIRP : |BROYD|= 0.189D-05 |PRATT|= 0.100D-03 ANGLE= 112.3 DEGREES :DIRB : |BROYD|= 0.415D-05 |PRATT|= 0.802D-03 ANGLE= 118.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.719 0.000 0.000 159.719 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 0.000 159.719 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 159.719000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83591 *10**21 V / m**2 V20 TOT/SRF= 0.72392 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41795 0.00000 0.00000 -0.41795 0.00000 0.00000 0.00000 -0.41795 0.00000 0.00000 -0.41795 0.00000 0.00000 0.00000 0.83591 0.00000 0.00000 0.83591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83077 *10**21 V / m**2 V20 TOT/SRF= -1.58549 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91538 0.00000 0.00000 0.91538 0.00000 0.00000 0.00000 0.91538 0.00000 0.00000 0.91538 0.00000 0.00000 0.00000 -1.83077 0.00000 0.00000 -1.83077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08093 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08093 0.00000 0.00000 1.08093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.51287 *10**21 V / m**2 V20 TOT/SRF= 3.04223 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75643 0.00000 0.00000 -1.75643 0.00000 0.00000 0.00000 -1.75643 0.00000 0.00000 -1.75643 0.00000 0.00000 0.00000 3.51287 0.00000 0.00000 3.51287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.628 0.000 0.000 741.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.661 0.000 0.000 885.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214792E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214792E-02 :DEN : DENSITY INTEGRALS = -19163.456225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19851 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474390 -3.3474390 -3.3433353 -3.3433353 -3.3376164 :EIG00006: -3.3367449 -1.9686579 -1.9684156 -1.9678713 -1.9678713 :EIG00011: -1.9678140 -1.9678140 -1.9676643 -1.9676444 -1.9668432 :EIG00016: -1.9667976 -1.7310754 -1.7144074 -0.7939575 -0.6958412 :EIG00021: -0.5448572 -0.5448572 -0.5184775 -0.5097970 -0.5097970 :EIG00026: -0.4254251 -0.2544790 -0.1729297 0.2470118 0.2824514 :EIG00031: 0.2864932 0.3042658 0.3042658 0.3375662 0.3375662 :EIG00036: 0.3430586 0.3923852 0.4131059 0.4131059 0.4140208 :EIG00041: 0.4140208 0.4899954 0.5276678 0.5291974 0.5557677 :EIG00046: 0.5557677 0.5701544 0.6799505 0.7542491 0.7542491 :EIG00051: 0.7581817 0.7836017 0.8344609 0.8349360 0.8365570 :EIG00056: 0.8484364 0.8484364 0.8574089 0.8574089 0.8592490 :EIG00061: 0.8624795 0.8671521 0.8671521 0.8745242 0.8830780 :EIG00066: 0.8830780 0.9005000 0.9363216 0.9634514 0.9932067 :EIG00071: 1.0109993 1.0595184 1.0801120 1.0869731 1.0869731 :EIG00076: 1.1078460 1.1078460 1.1831148 1.2508837 1.2508837 :EIG00081: 1.2674943 1.3574093 1.4378458 1.4617504 1.4617504 :EIG00086: 1.5264744 1.5313440 1.5703430 1.5762641 1.5762641 :EIG00091: 1.6789142 1.6789142 1.6922272 1.7607951 1.8687792 :EIG00096: 1.9084289 1.9084289 1.9482783 1.9675737 1.9675737 :EIG00101: 1.9687432 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 0.369608 0.421832 2.00000000 :BAN00039: 39 0.378314 0.439553 2.00000000 :BAN00040: 40 0.401634 0.441265 2.00000000 :BAN00041: 41 0.414021 0.458202 2.00000000 :BAN00042: 42 0.440508 0.494387 2.00000000 :BAN00043: 43 0.451305 0.527670 2.00000000 :BAN00044: 44 0.460394 0.546808 1.98154629 :BAN00045: 45 0.494377 0.557319 1.93402618 :BAN00046: 46 0.496443 0.557319 1.90544639 :BAN00047: 47 0.514587 0.657718 0.09562083 :BAN00048: 48 0.517834 0.681852 0.08336030 :BAN00049: 49 0.593406 0.754249 0.00000000 :BAN00050: 50 0.593872 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835673 0.00000000 :BAN00052: 52 0.783602 0.836994 0.00000000 :BAN00053: 53 0.822419 0.842359 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052683 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808605 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211263 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499135 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501591 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999982 :SUM : SUM OF EIGENVALUES = -81.830026093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251087 Ry :2S 001: 2S -59.166831472 Ry :2PP001: 2P* -50.869106078 Ry :2P 001: 2P -49.951678157 Ry :3S 001: 3S -5.836296927 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.908 0.000 0.000 -581.908 :1S 002: 1S -860.072605077 Ry :2S 002: 2S -108.204984964 Ry :2PP002: 2P* -96.561545714 Ry :2P 002: 2P -93.874260590 Ry :3S 002: 3S -12.961833175 Ry :3PP002: 3P* -9.050791868 Ry :3P 002: 3P -8.681740905 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969085 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.335 0.000 0.000 -764.335 :1S 004: 1S -2844.675335751 Ry :2S 004: 2S -451.659502022 Ry :2PP004: 2P* -425.873810746 Ry :2P 004: 2P -395.508457703 Ry :3S 004: 3S -95.664296213 Ry :3PP004: 3P* -84.798339674 Ry :3P 004: 3P -78.879850895 Ry :3DD004: 3D* -59.858021723 Ry :3D 004: 3D -58.591861949 Ry :4S 004: 4S -18.370157240 Ry :4PP004: 4P* -14.373347533 Ry :4P 004: 4P -13.115584458 Ry :4DD004: 4D* -6.567165745 Ry :4D 004: 4D -6.349050516 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866074 0.000000 14883.120049 14888.986122 :RTO002: 2 39.250398 0.000000 34991.570231 35030.820629 :RTO003: 3 15.200865 0.000000 304.050019 319.250884 :RTO004: 4 321.199236 0.000000 350518.814839 350840.014075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264533 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213298 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0003786 for atom 1 spin 1) 0.0001189 :BIG check (qbig,qrms,qtot) 0.126D-03 0.135D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10608 DISTAN 0.0001002 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002697 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 1.0009 Expected 0.0137 Next 0.0132 All 1.0010 :INFO : Bounds 0.704D-01 0.200D+00 0.757D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 1.001 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.704D-01 0.132D-01 :DIRP : |BROYD|= 0.628D-05 |PRATT|= 0.101D-03 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.281D-04 |PRATT|= 0.802D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213297 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.720 0.000 0.000 159.720 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 0.000 159.720 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 159.720000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.83600 *10**21 V / m**2 V20 TOT/SRF= 0.72400 -0.03484 V22 TOT/SRF= 0.00000 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 0.83600 0.00000 0.00000 0.83600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83061 *10**21 V / m**2 V20 TOT/SRF= -1.58536 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91531 0.00000 0.00000 0.91531 0.00000 0.00000 0.00000 0.91531 0.00000 0.00000 0.91531 0.00000 0.00000 0.00000 -1.83061 0.00000 0.00000 -1.83061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90210E-01 :EFG004: EFG = 3.51284 *10**21 V / m**2 V20 TOT/SRF= 3.04221 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75642 0.00000 0.00000 -1.75642 0.00000 0.00000 0.00000 -1.75642 0.00000 0.00000 -1.75642 0.00000 0.00000 0.00000 3.51284 0.00000 0.00000 3.51284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.620 0.000 0.000 741.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.664 0.000 0.000 885.664 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555819E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555819E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214791E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214791E-02 :DEN : DENSITY INTEGRALS = -19163.456227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474378 -3.3474378 -3.3433341 -3.3433341 -3.3376156 :EIG00006: -3.3367441 -1.9686576 -1.9684152 -1.9678711 -1.9678711 :EIG00011: -1.9678138 -1.9678138 -1.9676640 -1.9676441 -1.9668430 :EIG00016: -1.9667973 -1.7310758 -1.7144078 -0.7939580 -0.6958417 :EIG00021: -0.5448576 -0.5448576 -0.5184778 -0.5097974 -0.5097974 :EIG00026: -0.4254255 -0.2544787 -0.1729294 0.2470116 0.2824517 :EIG00031: 0.2864927 0.3042653 0.3042653 0.3375668 0.3375668 :EIG00036: 0.3430590 0.3923863 0.4131064 0.4131064 0.4140204 :EIG00041: 0.4140204 0.4899961 0.5276690 0.5291979 0.5557684 :EIG00046: 0.5557684 0.5701556 0.6799505 0.7542495 0.7542495 :EIG00051: 0.7581817 0.7836015 0.8344615 0.8349356 0.8365570 :EIG00056: 0.8484360 0.8484360 0.8574085 0.8574085 0.8592486 :EIG00061: 0.8624792 0.8671517 0.8671517 0.8745238 0.8830776 :EIG00066: 0.8830776 0.9004997 0.9363214 0.9634511 0.9932065 :EIG00071: 1.0109989 1.0595186 1.0801118 1.0869731 1.0869731 :EIG00076: 1.1078458 1.1078458 1.1831146 1.2508836 1.2508836 :EIG00081: 1.2674941 1.3574094 1.4378459 1.4617504 1.4617504 :EIG00086: 1.5264748 1.5313438 1.5703432 1.5762643 1.5762643 :EIG00091: 1.6789140 1.6789140 1.6922275 1.7607952 1.8687792 :EIG00096: 1.9084290 1.9084290 1.9482782 1.9675737 1.9675737 :EIG00101: 1.9687431 1.9910408 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421831 2.00000000 :BAN00039: 39 0.378314 0.439553 2.00000000 :BAN00040: 40 0.401633 0.441266 2.00000000 :BAN00041: 41 0.414020 0.458203 2.00000000 :BAN00042: 42 0.440508 0.494388 2.00000000 :BAN00043: 43 0.451305 0.527672 2.00000000 :BAN00044: 44 0.460394 0.546808 1.98154645 :BAN00045: 45 0.494378 0.557320 1.93402565 :BAN00046: 46 0.496444 0.557320 1.90544693 :BAN00047: 47 0.514588 0.657718 0.09562065 :BAN00048: 48 0.517835 0.681852 0.08336032 :BAN00049: 49 0.593407 0.754249 0.00000000 :BAN00050: 50 0.593873 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835672 0.00000000 :BAN00052: 52 0.783601 0.836994 0.00000000 :BAN00053: 53 0.822418 0.842359 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052581 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808648 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211260 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499136 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501582 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829999244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243250414 Ry :2S 001: 2S -59.166830601 Ry :2PP001: 2P* -50.869105233 Ry :2P 001: 2P -49.951677310 Ry :3S 001: 3S -5.836295864 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.903 0.000 0.000 -581.903 :1S 002: 1S -860.072604815 Ry :2S 002: 2S -108.204984693 Ry :2PP002: 2P* -96.561545445 Ry :2P 002: 2P -93.874260320 Ry :3S 002: 3S -12.961832891 Ry :3PP002: 3P* -9.050791585 Ry :3P 002: 3P -8.681740622 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969695 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.337 0.000 0.000 -764.337 :1S 004: 1S -2844.675336398 Ry :2S 004: 2S -451.659502627 Ry :2PP004: 2P* -425.873811361 Ry :2P 004: 2P -395.508458315 Ry :3S 004: 3S -95.664296727 Ry :3PP004: 3P* -84.798340192 Ry :3P 004: 3P -78.879851408 Ry :3DD004: 3D* -59.858022249 Ry :3D 004: 3D -58.591862474 Ry :4S 004: 4S -18.370157668 Ry :4PP004: 4P* -14.373347960 Ry :4P 004: 4P -13.115584881 Ry :4DD004: 4D* -6.567166163 Ry :4D 004: 4D -6.349050933 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866070 0.000000 14883.120050 14888.986120 :RTO002: 2 39.250394 0.000000 34991.570232 35030.820625 :RTO003: 3 15.200866 0.000000 304.050019 319.250885 :RTO004: 4 321.199241 0.000000 350518.814837 350840.014078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264548 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213621 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213297 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000415 :DIS : CHARGE DISTANCE ( 0.0003816 for atom 1 spin 1) 0.0001202 :BIG check (qbig,qrms,qtot) 0.127D-03 0.136D-03 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10607 DISTAN 0.0001000 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002694 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.9986 Expected 0.0132 Next 0.0159 All 0.9990 :INFO : Bounds 0.705D-01 0.200D+00 0.628D+01 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.821 RED 0.999 PRED 0.013 NEXT 0.016 :INFO : DMIXM and Projections 0.705D-01 0.159D-01 :DIRP : |BROYD|= 0.711D-04 |PRATT|= 0.104D-03 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.803D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.717 0.000 0.000 159.717 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 0.000 159.717 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 159.717000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83603 *10**21 V / m**2 V20 TOT/SRF= 0.72402 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41801 0.00000 0.00000 -0.41801 0.00000 0.00000 0.00000 -0.41801 0.00000 0.00000 -0.41801 0.00000 0.00000 0.00000 0.83603 0.00000 0.00000 0.83603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83056 *10**21 V / m**2 V20 TOT/SRF= -1.58532 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91528 0.00000 0.00000 0.91528 0.00000 0.00000 0.00000 0.91528 0.00000 0.00000 0.91528 0.00000 0.00000 0.00000 -1.83056 0.00000 0.00000 -1.83056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08096 *10**21 V / m**2 V20 TOT/SRF= 0.93614 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 1.08096 0.00000 0.00000 1.08096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90212E-01 :EFG004: EFG = 3.51281 *10**21 V / m**2 V20 TOT/SRF= 3.04219 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75641 0.00000 0.00000 -1.75641 0.00000 0.00000 0.00000 -1.75641 0.00000 0.00000 -1.75641 0.00000 0.00000 0.00000 3.51281 0.00000 0.00000 3.51281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.612 0.000 0.000 741.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.642 0.000 0.000 885.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :DEN : DENSITY INTEGRALS = -19163.456147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19851 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474404 -3.3474404 -3.3433366 -3.3433366 -3.3376186 :EIG00006: -3.3367470 -1.9686609 -1.9684185 -1.9678743 -1.9678743 :EIG00011: -1.9678170 -1.9678170 -1.9676672 -1.9676473 -1.9668462 :EIG00016: -1.9668005 -1.7310739 -1.7144059 -0.7939559 -0.6958395 :EIG00021: -0.5448557 -0.5448557 -0.5184760 -0.5097955 -0.5097955 :EIG00026: -0.4254238 -0.2544796 -0.1729306 0.2470128 0.2824508 :EIG00031: 0.2864948 0.3042674 0.3042674 0.3375654 0.3375654 :EIG00036: 0.3430587 0.3923844 0.4131051 0.4131051 0.4140222 :EIG00041: 0.4140222 0.4899940 0.5276668 0.5291962 0.5557666 :EIG00046: 0.5557666 0.5701532 0.6799506 0.7542482 0.7542482 :EIG00051: 0.7581822 0.7836026 0.8344607 0.8349377 0.8365574 :EIG00056: 0.8484378 0.8484378 0.8574103 0.8574103 0.8592504 :EIG00061: 0.8624807 0.8671535 0.8671535 0.8745255 0.8830794 :EIG00066: 0.8830794 0.9005014 0.9363226 0.9634527 0.9932075 :EIG00071: 1.0110007 1.0595188 1.0801126 1.0869737 1.0869737 :EIG00076: 1.1078470 1.1078470 1.1831157 1.2508841 1.2508841 :EIG00081: 1.2674950 1.3574098 1.4378456 1.4617510 1.4617510 :EIG00086: 1.5264740 1.5313450 1.5703427 1.5762645 1.5762645 :EIG00091: 1.6789151 1.6789151 1.6922275 1.7607955 1.8687799 :EIG00096: 1.9084294 1.9084294 1.9482790 1.9675741 1.9675741 :EIG00101: 1.9687441 1.9910420 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369607 0.421833 2.00000000 :BAN00039: 39 0.378315 0.439551 2.00000000 :BAN00040: 40 0.401635 0.441264 2.00000000 :BAN00041: 41 0.414022 0.458201 2.00000000 :BAN00042: 42 0.440507 0.494386 2.00000000 :BAN00043: 43 0.451304 0.527669 2.00000000 :BAN00044: 44 0.460394 0.546807 1.98154674 :BAN00045: 45 0.494376 0.557318 1.93402704 :BAN00046: 46 0.496441 0.557318 1.90544751 :BAN00047: 47 0.514587 0.657717 0.09562001 :BAN00048: 48 0.517833 0.681852 0.08335871 :BAN00049: 49 0.593404 0.754248 0.00000000 :BAN00050: 50 0.593871 0.754248 0.00000000 :BAN00051: 51 0.743771 0.835674 0.00000000 :BAN00052: 52 0.783603 0.836996 0.00000000 :BAN00053: 53 0.822420 0.842361 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052398 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808594 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211269 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499133 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501578 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830074852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243253367 Ry :2S 001: 2S -59.166833834 Ry :2PP001: 2P* -50.869108444 Ry :2P 001: 2P -49.951680522 Ry :3S 001: 3S -5.836298625 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.901 0.000 0.000 -581.901 :1S 002: 1S -860.072609138 Ry :2S 002: 2S -108.204988621 Ry :2PP002: 2P* -96.561549432 Ry :2P 002: 2P -93.874264300 Ry :3S 002: 3S -12.961836245 Ry :3PP002: 3P* -9.050794924 Ry :3P 002: 3P -8.681743947 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544968431 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.321 0.000 0.000 -764.321 :1S 004: 1S -2844.675333690 Ry :2S 004: 2S -451.659500114 Ry :2PP004: 2P* -425.873808802 Ry :2P 004: 2P -395.508455772 Ry :3S 004: 3S -95.664294612 Ry :3PP004: 3P* -84.798338058 Ry :3P 004: 3P -78.879849293 Ry :3DD004: 3D* -59.858020081 Ry :3D 004: 3D -58.591860313 Ry :4S 004: 4S -18.370155835 Ry :4PP004: 4P* -14.373346131 Ry :4P 004: 4P -13.115583060 Ry :4DD004: 4D* -6.567164347 Ry :4D 004: 4D -6.349049118 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866073 0.000000 14883.120074 14888.986147 :RTO002: 2 39.250447 0.000000 34991.570243 35030.820690 :RTO003: 3 15.200868 0.000000 304.050020 319.250888 :RTO004: 4 321.199234 0.000000 350518.814910 350840.014143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213605 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0003651 for atom 1 spin 1) 0.0001158 :BIG check (qbig,qrms,qtot) 0.122D-03 0.131D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10617 DISTAN 0.0000995 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002674 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9938 Expected 0.0159 Next 0.0131 All 0.9926 :INFO : Bounds 0.710D-01 0.200D+00 0.764D+01 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 4.341 RED 0.994 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.710D-01 0.131D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.119D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.805D-03 ANGLE= 104.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213301 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.711 0.000 0.000 159.711 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 0.000 159.711 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 159.711000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83601 *10**21 V / m**2 V20 TOT/SRF= 0.72401 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41801 0.00000 0.00000 -0.41801 0.00000 0.00000 0.00000 -0.41801 0.00000 0.00000 -0.41801 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 = 0.34434E+00 :EFG002: EFG = -1.83094 *10**21 V / m**2 V20 TOT/SRF= -1.58564 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91547 0.00000 0.00000 0.91547 0.00000 0.00000 0.00000 0.91547 0.00000 0.00000 0.91547 0.00000 0.00000 0.00000 -1.83094 0.00000 0.00000 -1.83094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08089 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08089 0.00000 0.00000 1.08089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90210E-01 :EFG004: EFG = 3.51278 *10**21 V / m**2 V20 TOT/SRF= 3.04216 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75639 0.00000 0.00000 -1.75639 0.00000 0.00000 0.00000 -1.75639 0.00000 0.00000 -1.75639 0.00000 0.00000 0.00000 3.51278 0.00000 0.00000 3.51278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.618 0.000 0.000 741.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.659 0.000 0.000 885.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214806E-02 :DEN : DENSITY INTEGRALS = -19163.456234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474376 -3.3474376 -3.3433339 -3.3433339 -3.3376157 :EIG00006: -3.3367442 -1.9686583 -1.9684159 -1.9678716 -1.9678716 :EIG00011: -1.9678143 -1.9678143 -1.9676647 -1.9676448 -1.9668435 :EIG00016: -1.9667978 -1.7310761 -1.7144081 -0.7939582 -0.6958418 :EIG00021: -0.5448580 -0.5448580 -0.5184781 -0.5097978 -0.5097978 :EIG00026: -0.4254258 -0.2544791 -0.1729299 0.2470115 0.2824515 :EIG00031: 0.2864926 0.3042652 0.3042652 0.3375665 0.3375665 :EIG00036: 0.3430589 0.3923864 0.4131061 0.4131061 0.4140203 :EIG00041: 0.4140203 0.4899959 0.5276692 0.5291978 0.5557682 :EIG00046: 0.5557682 0.5701558 0.6799502 0.7542492 0.7542492 :EIG00051: 0.7581813 0.7836011 0.8344613 0.8349353 0.8365566 :EIG00056: 0.8484357 0.8484357 0.8574082 0.8574082 0.8592483 :EIG00061: 0.8624789 0.8671514 0.8671514 0.8745236 0.8830773 :EIG00066: 0.8830773 0.9004993 0.9363211 0.9634508 0.9932062 :EIG00071: 1.0109985 1.0595183 1.0801115 1.0869728 1.0869728 :EIG00076: 1.1078455 1.1078455 1.1831143 1.2508833 1.2508833 :EIG00081: 1.2674938 1.3574090 1.4378456 1.4617501 1.4617501 :EIG00086: 1.5264745 1.5313435 1.5703427 1.5762640 1.5762640 :EIG00091: 1.6789137 1.6789137 1.6922273 1.7607948 1.8687789 :EIG00096: 1.9084286 1.9084286 1.9482777 1.9675733 1.9675733 :EIG00101: 1.9687427 1.9910405 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421831 2.00000000 :BAN00039: 39 0.378314 0.439553 2.00000000 :BAN00040: 40 0.401633 0.441266 2.00000000 :BAN00041: 41 0.414020 0.458203 2.00000000 :BAN00042: 42 0.440508 0.494388 2.00000000 :BAN00043: 43 0.451305 0.527672 2.00000000 :BAN00044: 44 0.460394 0.546808 1.98154648 :BAN00045: 45 0.494378 0.557319 1.93402546 :BAN00046: 46 0.496443 0.557319 1.90544710 :BAN00047: 47 0.514588 0.657718 0.09562063 :BAN00048: 48 0.517835 0.681852 0.08336032 :BAN00049: 49 0.593407 0.754249 0.00000000 :BAN00050: 50 0.593873 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835672 0.00000000 :BAN00052: 52 0.783601 0.836993 0.00000000 :BAN00053: 53 0.822418 0.842359 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052494 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808640 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211262 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499137 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501579 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830023346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243250794 Ry :2S 001: 2S -59.166830527 Ry :2PP001: 2P* -50.869105213 Ry :2P 001: 2P -49.951677285 Ry :3S 001: 3S -5.836295732 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.903 0.000 0.000 -581.903 :1S 002: 1S -860.072604987 Ry :2S 002: 2S -108.204984964 Ry :2PP002: 2P* -96.561545692 Ry :2P 002: 2P -93.874260571 Ry :3S 002: 3S -12.961833501 Ry :3PP002: 3P* -9.050792192 Ry :3P 002: 3P -8.681741234 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969374 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.334 0.000 0.000 -764.334 :1S 004: 1S -2844.675334845 Ry :2S 004: 2S -451.659501394 Ry :2PP004: 2P* -425.873810054 Ry :2P 004: 2P -395.508457033 Ry :3S 004: 3S -95.664296147 Ry :3PP004: 3P* -84.798339580 Ry :3P 004: 3P -78.879850829 Ry :3DD004: 3D* -59.858021581 Ry :3D 004: 3D -58.591861817 Ry :4S 004: 4S -18.370157707 Ry :4PP004: 4P* -14.373348015 Ry :4P 004: 4P -13.115584963 Ry :4DD004: 4D* -6.567166285 Ry :4D 004: 4D -6.349051063 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866069 0.000000 14883.120061 14888.986130 :RTO002: 2 39.250400 0.000000 34991.570224 35030.820624 :RTO003: 3 15.200864 0.000000 304.050019 319.250883 :RTO004: 4 321.199245 0.000000 350518.814745 350840.013989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213615 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213301 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0003850 for atom 1 spin 1) 0.0001209 :BIG check (qbig,qrms,qtot) 0.128D-03 0.138D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10604 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002698 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.0074 Expected 0.0131 Next 0.0134 All 1.0089 :INFO : Bounds 0.704D-01 0.200D+00 0.745D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 4.364 RED 1.007 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.704D-01 0.134D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.119D-03 ANGLE= 86.6 DEGREES :DIRB : |BROYD|= 0.333D-04 |PRATT|= 0.805D-03 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.715 0.000 0.000 159.715 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.715 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55088E+00 :EFG001: EFG = 0.83609 *10**21 V / m**2 V20 TOT/SRF= 0.72408 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41805 0.00000 0.00000 -0.41805 0.00000 0.00000 0.00000 -0.41805 0.00000 0.00000 -0.41805 0.00000 0.00000 0.00000 0.83609 0.00000 0.00000 0.83609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83107 *10**21 V / m**2 V20 TOT/SRF= -1.58575 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 -1.83107 0.00000 0.00000 -1.83107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08089 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08089 0.00000 0.00000 1.08089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90209E-01 :EFG004: EFG = 3.51279 *10**21 V / m**2 V20 TOT/SRF= 3.04217 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75640 0.00000 0.00000 -1.75640 0.00000 0.00000 0.00000 -1.75640 0.00000 0.00000 -1.75640 0.00000 0.00000 0.00000 3.51279 0.00000 0.00000 3.51279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.632 0.000 0.000 741.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.661 0.000 0.000 885.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654217E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654217E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214804E-02 :DEN : DENSITY INTEGRALS = -19163.456235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05145 -0.29106 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474367 -3.3474367 -3.3433330 -3.3433330 -3.3376151 :EIG00006: -3.3367436 -1.9686576 -1.9684152 -1.9678709 -1.9678709 :EIG00011: -1.9678136 -1.9678136 -1.9676640 -1.9676441 -1.9668428 :EIG00016: -1.9667971 -1.7310767 -1.7144087 -0.7939590 -0.6958426 :EIG00021: -0.5448586 -0.5448586 -0.5184787 -0.5097984 -0.5097984 :EIG00026: -0.4254263 -0.2544791 -0.1729296 0.2470110 0.2824516 :EIG00031: 0.2864918 0.3042644 0.3042644 0.3375667 0.3375667 :EIG00036: 0.3430590 0.3923870 0.4131064 0.4131064 0.4140196 :EIG00041: 0.4140196 0.4899964 0.5276700 0.5291981 0.5557686 :EIG00046: 0.5557686 0.5701566 0.6799501 0.7542495 0.7542495 :EIG00051: 0.7581810 0.7836007 0.8344615 0.8349347 0.8365564 :EIG00056: 0.8484351 0.8484351 0.8574077 0.8574077 0.8592478 :EIG00061: 0.8624785 0.8671509 0.8671509 0.8745230 0.8830767 :EIG00066: 0.8830767 0.9004988 0.9363206 0.9634503 0.9932058 :EIG00071: 1.0109979 1.0595181 1.0801111 1.0869725 1.0869725 :EIG00076: 1.1078450 1.1078450 1.1831139 1.2508831 1.2508831 :EIG00081: 1.2674934 1.3574088 1.4378456 1.4617498 1.4617498 :EIG00086: 1.5264746 1.5313431 1.5703427 1.5762638 1.5762638 :EIG00091: 1.6789133 1.6789133 1.6922271 1.7607946 1.8687786 :EIG00096: 1.9084283 1.9084283 1.9482773 1.9675731 1.9675731 :EIG00101: 1.9687423 1.9910400 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421830 2.00000000 :BAN00039: 39 0.378314 0.439554 2.00000000 :BAN00040: 40 0.401632 0.441266 2.00000000 :BAN00041: 41 0.414020 0.458204 2.00000000 :BAN00042: 42 0.440509 0.494388 2.00000000 :BAN00043: 43 0.451306 0.527673 2.00000000 :BAN00044: 44 0.460394 0.546809 1.98154652 :BAN00045: 45 0.494379 0.557320 1.93402510 :BAN00046: 46 0.496444 0.557320 1.90544726 :BAN00047: 47 0.514588 0.657719 0.09562062 :BAN00048: 48 0.517836 0.681852 0.08336050 :BAN00049: 49 0.593407 0.754249 0.00000000 :BAN00050: 50 0.593874 0.754249 0.00000000 :BAN00051: 51 0.743772 0.835671 0.00000000 :BAN00052: 52 0.783601 0.836993 0.00000000 :BAN00053: 53 0.822418 0.842358 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043620 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2979 1.2753 1.1705 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052423 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808650 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211258 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499137 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501578 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830011731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243249379 Ry :2S 001: 2S -59.166829207 Ry :2PP001: 2P* -50.869103875 Ry :2P 001: 2P -49.951675949 Ry :3S 001: 3S -5.836294895 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.912 0.000 0.000 -581.912 :1S 002: 1S -860.072604160 Ry :2S 002: 2S -108.204984191 Ry :2PP002: 2P* -96.561544912 Ry :2P 002: 2P -93.874259792 Ry :3S 002: 3S -12.961832753 Ry :3PP002: 3P* -9.050791448 Ry :3P 002: 3P -8.681740491 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544970118 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.335 0.000 0.000 -764.335 :1S 004: 1S -2844.675335865 Ry :2S 004: 2S -451.659502304 Ry :2PP004: 2P* -425.873810989 Ry :2P 004: 2P -395.508457960 Ry :3S 004: 3S -95.664296849 Ry :3PP004: 3P* -84.798340292 Ry :3P 004: 3P -78.879851530 Ry :3DD004: 3D* -59.858022310 Ry :3D 004: 3D -58.591862543 Ry :4S 004: 4S -18.370158248 Ry :4PP004: 4P* -14.373348554 Ry :4P 004: 4P -13.115585498 Ry :4DD004: 4D* -6.567166818 Ry :4D 004: 4D -6.349051595 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866069 0.000000 14883.120045 14888.986114 :RTO002: 2 39.250384 0.000000 34991.570226 35030.820611 :RTO003: 3 15.200864 0.000000 304.050019 319.250883 :RTO004: 4 321.199241 0.000000 350518.814682 350840.013923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213623 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000257 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0003907 for atom 1 spin 1) 0.0001223 :BIG check (qbig,qrms,qtot) 0.130D-03 0.140D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0001000 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002702 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 1.0003 Expected 0.0134 Next 0.6023 All 1.0015 :INFO : Bounds 0.703D-01 0.200D+00 0.166D+00 0.703D-01 :DIRM : MEMORY 8/8 RESCALE 5.395 RED 1.000 PRED 0.013 NEXT 0.602 :INFO : DMIXM and Projections 0.703D-01 0.602D+00 :DIRP : |BROYD|= 0.623D-02 |PRATT|= 0.147D-03 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.915D-02 |PRATT|= 0.809D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.720 0.000 0.000 159.720 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 0.000 159.720 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 159.720000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.85562 *10**21 V / m**2 V20 TOT/SRF= 0.74099 -0.03470 V22 TOT/SRF= 0.00000 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 0.85562 0.00000 0.00000 0.85562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83238 *10**21 V / m**2 V20 TOT/SRF= -1.58688 -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 0.91619 0.00000 0.00000 0.91619 0.00000 0.00000 0.00000 0.91619 0.00000 0.00000 0.91619 0.00000 0.00000 0.00000 -1.83238 0.00000 0.00000 -1.83238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08174 *10**21 V / m**2 V20 TOT/SRF= 0.93681 -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 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 1.08174 0.00000 0.00000 1.08174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90265E-01 :EFG004: EFG = 3.50240 *10**21 V / m**2 V20 TOT/SRF= 3.03317 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75120 0.00000 0.00000 -1.75120 0.00000 0.00000 0.00000 -1.75120 0.00000 0.00000 -1.75120 0.00000 0.00000 0.00000 3.50240 0.00000 0.00000 3.50240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.303 0.000 0.000 742.303 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.152 0.000 0.000 887.152 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655483E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215308E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215308E-02 :DEN : DENSITY INTEGRALS = -19163.448181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19855 -0.83432 v5,v5c,v5x -1.05150 -0.29106 -0.76043 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33456 0.96939 -0.63482 v5,v5c,v5x 0.33456 0.96939 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474944 -3.3474944 -3.3433909 -3.3433909 -3.3378098 :EIG00006: -3.3369384 -1.9687455 -1.9685032 -1.9679523 -1.9679523 :EIG00011: -1.9678950 -1.9678950 -1.9677521 -1.9677321 -1.9669226 :EIG00016: -1.9668769 -1.7310408 -1.7143746 -0.7938961 -0.6957698 :EIG00021: -0.5448174 -0.5448174 -0.5184408 -0.5097608 -0.5097608 :EIG00026: -0.4253851 -0.2545012 -0.1729610 0.2470508 0.2824166 :EIG00031: 0.2865521 0.3043281 0.3043281 0.3375040 0.3375040 :EIG00036: 0.3430666 0.3923533 0.4130516 0.4130516 0.4140722 :EIG00041: 0.4140722 0.4898693 0.5276440 0.5290998 0.5556851 :EIG00046: 0.5556851 0.5701125 0.6799571 0.7541896 0.7541896 :EIG00051: 0.7581689 0.7836083 0.8344593 0.8349721 0.8365634 :EIG00056: 0.8484618 0.8484618 0.8574304 0.8574304 0.8592698 :EIG00061: 0.8624982 0.8671719 0.8671719 0.8745469 0.8830994 :EIG00066: 0.8830994 0.9005400 0.9363298 0.9634887 0.9932079 :EIG00071: 1.0110427 1.0595100 1.0801240 1.0869889 1.0869889 :EIG00076: 1.1078690 1.1078690 1.1831338 1.2508945 1.2508945 :EIG00081: 1.2675016 1.3574170 1.4378315 1.4617713 1.4617713 :EIG00086: 1.5264468 1.5313808 1.5703195 1.5762632 1.5762632 :EIG00091: 1.6789464 1.6789464 1.6922352 1.7607853 1.8687930 :EIG00096: 1.9084342 1.9084342 1.9482784 1.9675862 1.9675862 :EIG00101: 1.9687709 1.9910725 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369590 0.421886 2.00000000 :BAN00039: 39 0.378338 0.439465 2.00000000 :BAN00040: 40 0.401691 0.441185 2.00000000 :BAN00041: 41 0.414072 0.458141 2.00000000 :BAN00042: 42 0.440438 0.494259 2.00000000 :BAN00043: 43 0.451239 0.527647 2.00000000 :BAN00044: 44 0.460388 0.546726 1.98159874 :BAN00045: 45 0.494325 0.557240 1.93410399 :BAN00046: 46 0.496361 0.557240 1.90557806 :BAN00047: 47 0.514566 0.657675 0.09553065 :BAN00048: 48 0.517765 0.681854 0.08318857 :BAN00049: 49 0.593330 0.754190 0.00000000 :BAN00050: 50 0.593797 0.754190 0.00000000 :BAN00051: 51 0.743716 0.835699 0.00000000 :BAN00052: 52 0.783608 0.837023 0.00000000 :BAN00053: 53 0.822429 0.842387 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3053 0.0000 1.2983 1.2749 1.1704 2.4492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1205 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.007510 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806155 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421263 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.211379 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 1.6796 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 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3280 0.3642 0.3260 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.501170 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832827184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1147735502 = 26.1665784542 sum_i Sigma_oo(i)*n(i)/2= 81.8737434761 *n/2= 81.8679762437 :EORB -0.698707969856 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243348791 Ry :2S 001: 2S -59.166944454 Ry :2PP001: 2P* -50.869217615 Ry :2P 001: 2P -49.951789822 Ry :3S 001: 3S -5.836401699 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.689 0.000 0.000 -582.689 :1S 002: 1S -860.072732158 Ry :2S 002: 2S -108.205086498 Ry :2PP002: 2P* -96.561650747 Ry :2P 002: 2P -93.874365154 Ry :3S 002: 3S -12.961920189 Ry :3PP002: 3P* -9.050878630 Ry :3P 002: 3P -8.681827467 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544923062 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.008 0.000 0.000 -766.008 :1S 004: 1S -2844.675342976 Ry :2S 004: 2S -451.659503602 Ry :2PP004: 2P* -425.873813105 Ry :2P 004: 2P -395.508459754 Ry :3S 004: 3S -95.664292462 Ry :3PP004: 3P* -84.798336239 Ry :3P 004: 3P -78.879847094 Ry :3DD004: 3D* -59.858018635 Ry :3D 004: 3D -58.591858750 Ry :4S 004: 4S -18.370143885 Ry :4PP004: 4P* -14.373333990 Ry :4P 004: 4P -13.115570578 Ry :4DD004: 4D* -6.567150835 Ry :4D 004: 4D -6.349035445 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866241 0.000000 14883.121200 14888.987441 :RTO002: 2 39.251694 0.000000 34991.570404 35030.822099 :RTO003: 3 15.200864 0.000000 304.050053 319.250917 :RTO004: 4 321.200109 0.000000 350518.821340 350840.021450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212630 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000766 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0003062 for atom 1 spin 1) 0.0001679 :BIG check (qbig,qrms,qtot) 0.102D-03 0.134D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11159 DISTAN 0.0002571 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0001378 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.8535 Expected 0.6023 Next 0.8602 All 0.6377 :INFO : Bounds 0.110D+00 0.200D+00 0.116D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.494 RED 1.853 PRED 0.602 NEXT 0.860 :INFO : DMIXM and Projections 0.110D+00 0.860D+00 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.493D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.805D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263603 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213488 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.614 0.000 0.000 159.614 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.144 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.614 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.144 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.144000000 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 = 0.55089E+00 :EFG001: EFG = 0.86490 *10**21 V / m**2 V20 TOT/SRF= 0.74903 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43245 0.00000 0.00000 -0.43245 0.00000 0.00000 0.00000 -0.43245 0.00000 0.00000 -0.43245 0.00000 0.00000 0.00000 0.86490 0.00000 0.00000 0.86490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83537 *10**21 V / m**2 V20 TOT/SRF= -1.58948 -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 0.91769 0.00000 0.00000 0.91769 0.00000 0.00000 0.00000 0.91769 0.00000 0.00000 0.91769 0.00000 0.00000 0.00000 -1.83537 0.00000 0.00000 -1.83537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08132 *10**21 V / m**2 V20 TOT/SRF= 0.93645 -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 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 1.08132 0.00000 0.00000 1.08132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90232E-01 :EFG004: EFG = 3.50409 *10**21 V / m**2 V20 TOT/SRF= 3.03464 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75205 0.00000 0.00000 -1.75205 0.00000 0.00000 0.00000 -1.75205 0.00000 0.00000 -1.75205 0.00000 0.00000 0.00000 3.50409 0.00000 0.00000 3.50409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.264 0.000 0.000 742.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.271 0.000 0.000 887.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562261E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215284E-02 :DEN : DENSITY INTEGRALS = -19163.450945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19852 -0.83431 v5,v5c,v5x -1.05143 -0.29101 -0.76042 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96936 -0.63482 v5,v5c,v5x 0.33454 0.96936 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474282 -3.3474282 -3.3433245 -3.3433245 -3.3377725 :EIG00006: -3.3369011 -1.9687077 -1.9684653 -1.9679146 -1.9679146 :EIG00011: -1.9678573 -1.9678573 -1.9677142 -1.9676942 -1.9668848 :EIG00016: -1.9668392 -1.7310675 -1.7144005 -0.7939328 -0.6958110 :EIG00021: -0.5448460 -0.5448460 -0.5184670 -0.5097879 -0.5097879 :EIG00026: -0.4254119 -0.2544870 -0.1729445 0.2470340 0.2824324 :EIG00031: 0.2865158 0.3042916 0.3042916 0.3375265 0.3375265 :EIG00036: 0.3430816 0.3924088 0.4130753 0.4130753 0.4140404 :EIG00041: 0.4140404 0.4899015 0.5277062 0.5291252 0.5557179 :EIG00046: 0.5557179 0.5701782 0.6799557 0.7542104 0.7542104 :EIG00051: 0.7581615 0.7835929 0.8344839 0.8349439 0.8365580 :EIG00056: 0.8484386 0.8484386 0.8574091 0.8574091 0.8592484 :EIG00061: 0.8624808 0.8671506 0.8671506 0.8745253 0.8830768 :EIG00066: 0.8830768 0.9005140 0.9363145 0.9634653 0.9931944 :EIG00071: 1.0110144 1.0595082 1.0801105 1.0869829 1.0869829 :EIG00076: 1.1078526 1.1078526 1.1831171 1.2508871 1.2508871 :EIG00081: 1.2674870 1.3574153 1.4378378 1.4617639 1.4617639 :EIG00086: 1.5264655 1.5313617 1.5703271 1.5762636 1.5762636 :EIG00091: 1.6789288 1.6789288 1.6922395 1.7607841 1.8687834 :EIG00096: 1.9084295 1.9084295 1.9482661 1.9675790 1.9675790 :EIG00101: 1.9687566 1.9910581 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369607 0.421855 2.00000000 :BAN00039: 39 0.378335 0.439500 2.00000000 :BAN00040: 40 0.401658 0.441217 2.00000000 :BAN00041: 41 0.414040 0.458190 2.00000000 :BAN00042: 42 0.440473 0.494292 2.00000000 :BAN00043: 43 0.451265 0.527709 2.00000000 :BAN00044: 44 0.460394 0.546747 1.98160627 :BAN00045: 45 0.494378 0.557272 1.93407852 :BAN00046: 46 0.496403 0.557272 1.90560241 :BAN00047: 47 0.514607 0.657696 0.09552236 :BAN00048: 48 0.517806 0.681857 0.08319043 :BAN00049: 49 0.593381 0.754210 0.00000000 :BAN00050: 50 0.593848 0.754210 0.00000000 :BAN00051: 51 0.743735 0.835676 0.00000000 :BAN00052: 52 0.783593 0.836997 0.00000000 :BAN00053: 53 0.822412 0.842363 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1951 0.0261 2.1184 4.3052 0.0000 1.2984 1.2713 1.1699 2.4555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1228 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.792265 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0174 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5902 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.819125 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421191 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.209686 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498825 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.499752 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831584561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243284712 Ry :2S 001: 2S -59.166876145 Ry :2PP001: 2P* -50.869149595 Ry :2P 001: 2P -49.951721779 Ry :3S 001: 3S -5.836343494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.631 0.000 0.000 -582.631 :1S 002: 1S -860.072676685 Ry :2S 002: 2S -108.205038484 Ry :2PP002: 2P* -96.561601606 Ry :2P 002: 2P -93.874316165 Ry :3S 002: 3S -12.961880925 Ry :3PP002: 3P* -9.050839513 Ry :3P 002: 3P -8.681788518 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954490 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.025 0.000 0.000 -766.025 :1S 004: 1S -2844.675354699 Ry :2S 004: 2S -451.659516717 Ry :2PP004: 2P* -425.873826000 Ry :2P 004: 2P -395.508472734 Ry :3S 004: 3S -95.664307415 Ry :3PP004: 3P* -84.798351088 Ry :3P 004: 3P -78.879862068 Ry :3DD004: 3D* -59.858033340 Ry :3D 004: 3D -58.591873494 Ry :4S 004: 4S -18.370162566 Ry :4PP004: 4P* -14.373352819 Ry :4P 004: 4P -13.115589616 Ry :4DD004: 4D* -6.567170384 Ry :4D 004: 4D -6.349055074 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865147 0.000000 14883.120759 14888.985906 :RTO002: 2 39.251333 0.000000 34991.570247 35030.821580 :RTO003: 3 15.200824 0.000000 304.050041 319.250865 :RTO004: 4 321.198905 0.000000 350518.818994 350840.017899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263603 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213488 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002454 :DIS : CHARGE DISTANCE ( 0.0021309 for atom 1 spin 1) 0.0007201 :BIG check (qbig,qrms,qtot) 0.710D-03 0.772D-03 0.720D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10990 DISTAN 0.0002337 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0005871 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 3.0809 Expected 0.8602 Next 0.2343 All 3.4167 :INFO : Bounds 0.551D-01 0.200D+00 0.427D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.483 RED 3.081 PRED 0.860 NEXT 0.234 :INFO : DMIXM and Projections 0.551D-01 0.234D+00 :DIRP : |BROYD|= 0.160D-02 |PRATT|= 0.224D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.314D-02 |PRATT|= 0.137D-02 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.633 0.000 0.000 159.633 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.246 0.000 0.000 121.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.633 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.633000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.246000000 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 = 0.55089E+00 :EFG001: EFG = 0.85215 *10**21 V / m**2 V20 TOT/SRF= 0.73799 -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 -0.42608 0.00000 0.00000 -0.42608 0.00000 0.00000 0.00000 -0.42608 0.00000 0.00000 -0.42608 0.00000 0.00000 0.00000 0.85215 0.00000 0.00000 0.85215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83347 *10**21 V / m**2 V20 TOT/SRF= -1.58783 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 -1.83347 0.00000 0.00000 -1.83347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08115 *10**21 V / m**2 V20 TOT/SRF= 0.93631 -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 -0.54058 0.00000 0.00000 -0.54058 0.00000 0.00000 0.00000 -0.54058 0.00000 0.00000 -0.54058 0.00000 0.00000 0.00000 1.08115 0.00000 0.00000 1.08115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.50802 *10**21 V / m**2 V20 TOT/SRF= 3.03803 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75401 0.00000 0.00000 -1.75401 0.00000 0.00000 0.00000 -1.75401 0.00000 0.00000 -1.75401 0.00000 0.00000 0.00000 3.50802 0.00000 0.00000 3.50802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.832 0.000 0.000 741.832 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 886.590 0.000 0.000 886.590 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654768E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654768E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215063E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215063E-02 :DEN : DENSITY INTEGRALS = -19163.453950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19851 -0.83430 v5,v5c,v5x -1.05143 -0.29102 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474084 -3.3474084 -3.3433046 -3.3433046 -3.3376794 :EIG00006: -3.3368080 -1.9686879 -1.9684455 -1.9678975 -1.9678975 :EIG00011: -1.9678402 -1.9678402 -1.9676943 -1.9676744 -1.9668685 :EIG00016: -1.9668229 -1.7310747 -1.7144072 -0.7939472 -0.6958281 :EIG00021: -0.5448546 -0.5448546 -0.5184746 -0.5097956 -0.5097956 :EIG00026: -0.4254205 -0.2544801 -0.1729358 0.2470246 0.2824473 :EIG00031: 0.2865022 0.3042770 0.3042770 0.3375549 0.3375549 :EIG00036: 0.3430797 0.3924183 0.4130981 0.4130981 0.4140305 :EIG00041: 0.4140305 0.4899607 0.5277116 0.5291707 0.5557556 :EIG00046: 0.5557556 0.5701907 0.6799547 0.7542359 0.7542359 :EIG00051: 0.7581718 0.7835944 0.8344846 0.8349362 0.8365588 :EIG00056: 0.8484334 0.8484334 0.8574052 0.8574052 0.8592445 :EIG00061: 0.8624776 0.8671474 0.8671474 0.8745211 0.8830732 :EIG00066: 0.8830732 0.9005046 0.9363165 0.9634570 0.9931987 :EIG00071: 1.0110043 1.0595168 1.0801102 1.0869798 1.0869798 :EIG00076: 1.1078489 1.1078489 1.1831164 1.2508860 1.2508860 :EIG00081: 1.2674904 1.3574150 1.4378433 1.4617590 1.4617590 :EIG00086: 1.5264762 1.5313527 1.5703365 1.5762683 1.5762683 :EIG00091: 1.6789217 1.6789217 1.6922403 1.7607910 1.8687834 :EIG00096: 1.9084316 1.9084316 1.9482714 1.9675777 1.9675777 :EIG00101: 1.9687506 1.9910523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369615 0.421842 2.00000000 :BAN00039: 39 0.378330 0.439540 2.00000000 :BAN00040: 40 0.401645 0.441255 2.00000000 :BAN00041: 41 0.414030 0.458216 2.00000000 :BAN00042: 42 0.440505 0.494352 2.00000000 :BAN00043: 43 0.451295 0.527714 2.00000000 :BAN00044: 44 0.460398 0.546785 1.98157983 :BAN00045: 45 0.494399 0.557308 1.93404190 :BAN00046: 46 0.496439 0.557308 1.90553673 :BAN00047: 47 0.514613 0.657715 0.09556722 :BAN00048: 48 0.517836 0.681858 0.08327432 :BAN00049: 49 0.593412 0.754236 0.00000000 :BAN00050: 50 0.593879 0.754236 0.00000000 :BAN00051: 51 0.743759 0.835671 0.00000000 :BAN00052: 52 0.783594 0.836992 0.00000000 :BAN00053: 53 0.822413 0.842357 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1948 0.0261 2.1184 4.3052 0.0000 1.2982 1.2715 1.1700 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1225 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.816027 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0174 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0565 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.820279 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421223 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209677 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498854 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.499806 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830414501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243235533 Ry :2S 001: 2S -59.166822981 Ry :2PP001: 2P* -50.869096699 Ry :2P 001: 2P -49.951668861 Ry :3S 001: 3S -5.836297751 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.228 0.000 0.000 -582.228 :1S 002: 1S -860.072648975 Ry :2S 002: 2S -108.205018218 Ry :2PP002: 2P* -96.561580381 Ry :2P 002: 2P -93.874295068 Ry :3S 002: 3S -12.961862154 Ry :3PP002: 3P* -9.050820763 Ry :3P 002: 3P -8.681769757 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544965746 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.304 0.000 0.000 -765.304 :1S 004: 1S -2844.675350762 Ry :2S 004: 2S -451.659514776 Ry :2PP004: 2P* -425.873823786 Ry :2P 004: 2P -395.508470628 Ry :3S 004: 3S -95.664307204 Ry :3PP004: 3P* -84.798350775 Ry :3P 004: 3P -78.879861867 Ry :3DD004: 3D* -59.858032923 Ry :3D 004: 3D -58.591873112 Ry :4S 004: 4S -18.370164841 Ry :4PP004: 4P* -14.373355092 Ry :4P 004: 4P -13.115591923 Ry :4DD004: 4D* -6.567172859 Ry :4D 004: 4D -6.349057576 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865064 0.000000 14883.120267 14888.985331 :RTO002: 2 39.251087 0.000000 34991.570268 35030.821355 :RTO003: 3 15.200831 0.000000 304.050032 319.250863 :RTO004: 4 321.198751 0.000000 350518.817336 350840.016087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4140063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212227 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001877 :DIS : CHARGE DISTANCE ( 0.0018408 for atom 1 spin 1) 0.0006153 :BIG check (qbig,qrms,qtot) 0.614D-03 0.666D-03 0.615D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10829 DISTAN 0.0001677 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004979 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.7856 Expected 0.2343 Next 0.2020 All 0.8449 :INFO : Bounds 0.652D-01 0.200D+00 0.495D+00 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 0.786 PRED 0.234 NEXT 0.202 :INFO : DMIXM and Projections 0.652D-01 0.202D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.191D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.396D-02 |PRATT|= 0.137D-02 ANGLE= 114.7 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.604 0.000 0.000 159.604 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 0.000 159.604 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 159.604000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.89041 *10**21 V / m**2 V20 TOT/SRF= 0.77112 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44521 0.00000 0.00000 -0.44521 0.00000 0.00000 0.00000 -0.44521 0.00000 0.00000 -0.44521 0.00000 0.00000 0.00000 0.89041 0.00000 0.00000 0.89041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84089 *10**21 V / m**2 V20 TOT/SRF= -1.59426 -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 0.92045 0.00000 0.00000 0.92045 0.00000 0.00000 0.00000 0.92045 0.00000 0.00000 0.92045 0.00000 0.00000 0.00000 -1.84089 0.00000 0.00000 -1.84089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08060 *10**21 V / m**2 V20 TOT/SRF= 0.93583 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 1.08060 0.00000 0.00000 1.08060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90193E-01 :EFG004: EFG = 3.50553 *10**21 V / m**2 V20 TOT/SRF= 3.03588 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75276 0.00000 0.00000 -1.75276 0.00000 0.00000 0.00000 -1.75276 0.00000 0.00000 -1.75276 0.00000 0.00000 0.00000 3.50553 0.00000 0.00000 3.50553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.205 0.000 0.000 743.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.439 0.000 0.000 887.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014052E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215334E-02 :DEN : DENSITY INTEGRALS = -19163.450708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05138 -0.29097 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474471 -3.3474471 -3.3433435 -3.3433435 -3.3378870 :EIG00006: -3.3370157 -1.9686456 -1.9684032 -1.9678518 -1.9678518 :EIG00011: -1.9677945 -1.9677945 -1.9676519 -1.9676319 -1.9668218 :EIG00016: -1.9667761 -1.7310908 -1.7144227 -0.7939724 -0.6958558 :EIG00021: -0.5448727 -0.5448727 -0.5184933 -0.5098124 -0.5098124 :EIG00026: -0.4254402 -0.2544863 -0.1729337 0.2470065 0.2824158 :EIG00031: 0.2864773 0.3042510 0.3042510 0.3374927 0.3374927 :EIG00036: 0.3430657 0.3924005 0.4130542 0.4130542 0.4139956 :EIG00041: 0.4139956 0.4898317 0.5276998 0.5290723 0.5556725 :EIG00046: 0.5556725 0.5701715 0.6799451 0.7541883 0.7541883 :EIG00051: 0.7581353 0.7835778 0.8344703 0.8349217 0.8365395 :EIG00056: 0.8484241 0.8484241 0.8573952 0.8573952 0.8592363 :EIG00061: 0.8624661 0.8671367 0.8671367 0.8745109 0.8830623 :EIG00066: 0.8830623 0.9004895 0.9362929 0.9634390 0.9931746 :EIG00071: 1.0109870 1.0594777 1.0800909 1.0869669 1.0869669 :EIG00076: 1.1078289 1.1078289 1.1830845 1.2508719 1.2508719 :EIG00081: 1.2674577 1.3573996 1.4378342 1.4617459 1.4617459 :EIG00086: 1.5264568 1.5313372 1.5703217 1.5762368 1.5762368 :EIG00091: 1.6789030 1.6789030 1.6922105 1.7607676 1.8687547 :EIG00096: 1.9084066 1.9084066 1.9482414 1.9675596 1.9675596 :EIG00101: 1.9687329 1.9910256 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369588 0.421817 2.00000000 :BAN00039: 39 0.378310 0.439452 2.00000000 :BAN00040: 40 0.401617 0.441167 2.00000000 :BAN00041: 41 0.413996 0.458162 2.00000000 :BAN00042: 42 0.440429 0.494220 2.00000000 :BAN00043: 43 0.451230 0.527702 2.00000000 :BAN00044: 44 0.460382 0.546703 1.98163586 :BAN00045: 45 0.494352 0.557227 1.93412196 :BAN00046: 46 0.496361 0.557227 1.90567169 :BAN00047: 47 0.514598 0.657674 0.09547279 :BAN00048: 48 0.517769 0.681846 0.08309770 :BAN00049: 49 0.593348 0.754188 0.00000000 :BAN00050: 50 0.593815 0.754188 0.00000000 :BAN00051: 51 0.743713 0.835656 0.00000000 :BAN00052: 52 0.783578 0.836979 0.00000000 :BAN00053: 53 0.822396 0.842344 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1954 0.0261 2.1184 4.3052 0.0000 1.2986 1.2711 1.1697 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1231 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.761499 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602910.0174 0.0102 0.5398 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5901 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.817570 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421210 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209578 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498789 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.500450 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832656962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243374292 Ry :2S 001: 2S -59.166956762 Ry :2PP001: 2P* -50.869231693 Ry :2P 001: 2P -49.951803737 Ry :3S 001: 3S -5.836395741 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.158 0.000 0.000 -583.158 :1S 002: 1S -860.072580866 Ry :2S 002: 2S -108.204955079 Ry :2PP002: 2P* -96.561516272 Ry :2P 002: 2P -93.874231092 Ry :3S 002: 3S -12.961815205 Ry :3PP002: 3P* -9.050774137 Ry :3P 002: 3P -8.681723517 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544977336 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.068 0.000 0.000 -766.068 :1S 004: 1S -2844.675349353 Ry :2S 004: 2S -451.659512641 Ry :2PP004: 2P* -425.873821749 Ry :2P 004: 2P -395.508468556 Ry :3S 004: 3S -95.664305194 Ry :3PP004: 3P* -84.798348751 Ry :3P 004: 3P -78.879859897 Ry :3DD004: 3D* -59.858030847 Ry :3D 004: 3D -58.591871046 Ry :4S 004: 4S -18.370167065 Ry :4PP004: 4P* -14.373357710 Ry :4P 004: 4P -13.115595019 Ry :4DD004: 4D* -6.567177037 Ry :4D 004: 4D -6.349061920 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865292 0.000000 14883.121081 14888.986373 :RTO002: 2 39.250137 0.000000 34991.569922 35030.820059 :RTO003: 3 15.200780 0.000000 304.050018 319.250798 :RTO004: 4 321.197716 0.000000 350518.814218 350840.011935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4133853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212099 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002663 :DIS : CHARGE DISTANCE ( 0.0024218 for atom 1 spin 1) 0.0008592 :BIG check (qbig,qrms,qtot) 0.807D-03 0.891D-03 0.859D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10698 DISTAN 0.0001863 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0006905 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.2563 Expected 0.2020 Next 0.1485 All 1.3819 :INFO : Bounds 0.472D-01 0.200D+00 0.674D+00 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.548 RED 1.256 PRED 0.202 NEXT 0.148 :INFO : DMIXM and Projections 0.472D-01 0.148D+00 :DIRP : |BROYD|= 0.400D-03 |PRATT|= 0.155D-03 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.937D-03 |PRATT|= 0.137D-02 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264618 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.047 0.000 0.000 160.047 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 0.000 160.047 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 160.047000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.88092 *10**21 V / m**2 V20 TOT/SRF= 0.76290 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44046 0.00000 0.00000 -0.44046 0.00000 0.00000 0.00000 -0.44046 0.00000 0.00000 -0.44046 0.00000 0.00000 0.00000 0.88092 0.00000 0.00000 0.88092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83922 *10**21 V / m**2 V20 TOT/SRF= -1.59281 -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 0.91961 0.00000 0.00000 0.91961 0.00000 0.00000 0.00000 0.91961 0.00000 0.00000 0.91961 0.00000 0.00000 0.00000 -1.83922 0.00000 0.00000 -1.83922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08073 *10**21 V / m**2 V20 TOT/SRF= 0.93594 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54036 0.00000 0.00000 -0.54036 0.00000 0.00000 0.00000 -0.54036 0.00000 0.00000 -0.54036 0.00000 0.00000 0.00000 1.08073 0.00000 0.00000 1.08073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90200E-01 :EFG004: EFG = 3.50587 *10**21 V / m**2 V20 TOT/SRF= 3.03617 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75293 0.00000 0.00000 -1.75293 0.00000 0.00000 0.00000 -1.75293 0.00000 0.00000 -1.75293 0.00000 0.00000 0.00000 3.50587 0.00000 0.00000 3.50587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.924 0.000 0.000 742.924 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.304 0.000 0.000 887.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215284E-02 :DEN : DENSITY INTEGRALS = -19163.451371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83430 v5,v5c,v5x -1.05139 -0.29098 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474433 -3.3474433 -3.3433397 -3.3433397 -3.3378421 :EIG00006: -3.3369708 -1.9686527 -1.9684104 -1.9678596 -1.9678596 :EIG00011: -1.9678023 -1.9678023 -1.9676591 -1.9676391 -1.9668299 :EIG00016: -1.9667842 -1.7310870 -1.7144190 -0.7939663 -0.6958492 :EIG00021: -0.5448684 -0.5448684 -0.5184888 -0.5098084 -0.5098084 :EIG00026: -0.4254355 -0.2544846 -0.1729336 0.2470105 0.2824227 :EIG00031: 0.2864833 0.3042572 0.3042572 0.3375056 0.3375056 :EIG00036: 0.3430673 0.3924005 0.4130633 0.4130633 0.4140036 :EIG00041: 0.4140036 0.4898590 0.5276977 0.5290933 0.5556894 :EIG00046: 0.5556894 0.5701709 0.6799474 0.7541983 0.7541983 :EIG00051: 0.7581434 0.7835817 0.8344717 0.8349251 0.8365441 :EIG00056: 0.8484263 0.8484263 0.8573975 0.8573975 0.8592382 :EIG00061: 0.8624688 0.8671391 0.8671391 0.8745132 0.8830647 :EIG00066: 0.8830647 0.9004933 0.9362981 0.9634434 0.9931801 :EIG00071: 1.0109914 1.0594862 1.0800956 1.0869697 1.0869697 :EIG00076: 1.1078335 1.1078335 1.1830919 1.2508753 1.2508753 :EIG00081: 1.2674652 1.3574028 1.4378364 1.4617491 1.4617491 :EIG00086: 1.5264603 1.5313413 1.5703251 1.5762436 1.5762436 :EIG00091: 1.6789077 1.6789077 1.6922171 1.7607726 1.8687613 :EIG00096: 1.9084123 1.9084123 1.9482483 1.9675640 1.9675640 :EIG00101: 1.9687372 1.9910313 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421823 2.00000000 :BAN00039: 39 0.378314 0.439470 2.00000000 :BAN00040: 40 0.401624 0.441185 2.00000000 :BAN00041: 41 0.414004 0.458171 2.00000000 :BAN00042: 42 0.440444 0.494248 2.00000000 :BAN00043: 43 0.451243 0.527700 2.00000000 :BAN00044: 44 0.460386 0.546721 1.98162234 :BAN00045: 45 0.494359 0.557244 1.93410558 :BAN00046: 46 0.496376 0.557244 1.90563828 :BAN00047: 47 0.514599 0.657682 0.09549548 :BAN00048: 48 0.517782 0.681848 0.08313831 :BAN00049: 49 0.593359 0.754198 0.00000000 :BAN00050: 50 0.593826 0.754198 0.00000000 :BAN00051: 51 0.743723 0.835659 0.00000000 :BAN00052: 52 0.783582 0.836982 0.00000000 :BAN00053: 53 0.822400 0.842347 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1953 0.0261 2.1184 4.3052 0.0000 1.2985 1.2712 1.1698 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1230 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.774690 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602910.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5901 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.818012 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421212 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209601 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498802 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.500346 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832182855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243350123 Ry :2S 001: 2S -59.166932813 Ry :2PP001: 2P* -50.869207614 Ry :2P 001: 2P -49.951779670 Ry :3S 001: 3S -5.836377749 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.968 0.000 0.000 -582.968 :1S 002: 1S -860.072592395 Ry :2S 002: 2S -108.204965648 Ry :2PP002: 2P* -96.561527015 Ry :2P 002: 2P -93.874241811 Ry :3S 002: 3S -12.961823247 Ry :3PP002: 3P* -9.050782124 Ry :3P 002: 3P -8.681731443 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544974816 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.951 0.000 0.000 -765.951 :1S 004: 1S -2844.675349833 Ry :2S 004: 2S -451.659513236 Ry :2PP004: 2P* -425.873822325 Ry :2P 004: 2P -395.508469138 Ry :3S 004: 3S -95.664305774 Ry :3PP004: 3P* -84.798349335 Ry :3P 004: 3P -78.879860468 Ry :3DD004: 3D* -59.858031439 Ry :3D 004: 3D -58.591871636 Ry :4S 004: 4S -18.370166659 Ry :4PP004: 4P* -14.373357216 Ry :4P 004: 4P -13.115594418 Ry :4DD004: 4D* -6.567176185 Ry :4D 004: 4D -6.349061030 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865251 0.000000 14883.120963 14888.986214 :RTO002: 2 39.250324 0.000000 34991.569958 35030.820282 :RTO003: 3 15.200792 0.000000 304.050022 319.250814 :RTO004: 4 321.197958 0.000000 350518.814998 350840.012956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4134950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264618 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002509 :DIS : CHARGE DISTANCE ( 0.0023168 for atom 1 spin 1) 0.0008139 :BIG check (qbig,qrms,qtot) 0.772D-03 0.850D-03 0.814D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10735 DISTAN 0.0001783 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0006515 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.9502 Expected 0.1485 Next 0.0577 All 0.9436 :INFO : Bounds 0.500D-01 0.200D+00 0.173D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.596 RED 0.950 PRED 0.148 NEXT 0.058 :INFO : DMIXM and Projections 0.500D-01 0.577D-01 :DIRP : |BROYD|= 0.744D-03 |PRATT|= 0.159D-03 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.137D-02 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.956 0.000 0.000 159.956 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.353 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.956 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.353000000 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 = 0.55087E+00 :EFG001: EFG = 0.90092 *10**21 V / m**2 V20 TOT/SRF= 0.78022 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45046 0.00000 0.00000 -0.45046 0.00000 0.00000 0.00000 -0.45046 0.00000 0.00000 -0.45046 0.00000 0.00000 0.00000 0.90092 0.00000 0.00000 0.90092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83937 *10**21 V / m**2 V20 TOT/SRF= -1.59294 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 -1.83937 0.00000 0.00000 -1.83937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08083 *10**21 V / m**2 V20 TOT/SRF= 0.93603 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54042 0.00000 0.00000 -0.54042 0.00000 0.00000 0.00000 -0.54042 0.00000 0.00000 -0.54042 0.00000 0.00000 0.00000 1.08083 0.00000 0.00000 1.08083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90205E-01 :EFG004: EFG = 3.50845 *10**21 V / m**2 V20 TOT/SRF= 3.03841 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75423 0.00000 0.00000 -1.75423 0.00000 0.00000 0.00000 -1.75423 0.00000 0.00000 -1.75423 0.00000 0.00000 0.00000 3.50845 0.00000 0.00000 3.50845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.808 0.000 0.000 742.808 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 886.396 0.000 0.000 886.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215152E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215152E-02 :DEN : DENSITY INTEGRALS = -19163.449912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05137 -0.29096 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474114 -3.3474114 -3.3433077 -3.3433077 -3.3378919 :EIG00006: -3.3370206 -1.9687049 -1.9684625 -1.9679128 -1.9679128 :EIG00011: -1.9678555 -1.9678555 -1.9677112 -1.9676913 -1.9668834 :EIG00016: -1.9668377 -1.7310769 -1.7144090 -0.7939567 -0.6958381 :EIG00021: -0.5448592 -0.5448592 -0.5184813 -0.5097992 -0.5097992 :EIG00026: -0.4254284 -0.2544993 -0.1729529 0.2470170 0.2824072 :EIG00031: 0.2864926 0.3042658 0.3042658 0.3374928 0.3374928 :EIG00036: 0.3430794 0.3924291 0.4130497 0.4130497 0.4140114 :EIG00041: 0.4140114 0.4898331 0.5277351 0.5290704 0.5556774 :EIG00046: 0.5556774 0.5702083 0.6799426 0.7541837 0.7541837 :EIG00051: 0.7581409 0.7835853 0.8344831 0.8349374 0.8365379 :EIG00056: 0.8484383 0.8484383 0.8574079 0.8574079 0.8592491 :EIG00061: 0.8624758 0.8671509 0.8671509 0.8745236 0.8830773 :EIG00066: 0.8830773 0.9004979 0.9363042 0.9634468 0.9931808 :EIG00071: 1.0109969 1.0594825 1.0800930 1.0869710 1.0869710 :EIG00076: 1.1078363 1.1078363 1.1830889 1.2508731 1.2508731 :EIG00081: 1.2674629 1.3574042 1.4378272 1.4617466 1.4617466 :EIG00086: 1.5264587 1.5313377 1.5703145 1.5762409 1.5762409 :EIG00091: 1.6789054 1.6789054 1.6922076 1.7607723 1.8687561 :EIG00096: 1.9084085 1.9084085 1.9482463 1.9675588 1.9675588 :EIG00101: 1.9687360 1.9910380 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369592 0.421834 2.00000000 :BAN00039: 39 0.378323 0.439459 2.00000000 :BAN00040: 40 0.401633 0.441174 2.00000000 :BAN00041: 41 0.414011 0.458184 2.00000000 :BAN00042: 42 0.440440 0.494222 2.00000000 :BAN00043: 43 0.451232 0.527738 2.00000000 :BAN00044: 44 0.460378 0.546701 1.98164901 :BAN00045: 45 0.494361 0.557232 1.93411558 :BAN00046: 46 0.496373 0.557232 1.90571235 :BAN00047: 47 0.514619 0.657676 0.09544968 :BAN00048: 48 0.517784 0.681845 0.08307338 :BAN00049: 49 0.593368 0.754184 0.00000000 :BAN00050: 50 0.593835 0.754184 0.00000000 :BAN00051: 51 0.743709 0.835669 0.00000000 :BAN00052: 52 0.783585 0.836994 0.00000000 :BAN00053: 53 0.822407 0.842359 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1953 0.0261 2.1184 4.3052 0.0000 1.2987 1.2709 1.1696 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1229 0.4812 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.748776 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5902 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.819310 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421194 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209678 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498785 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3640 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.499910 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833067744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243309409 Ry :2S 001: 2S -59.166909221 Ry :2PP001: 2P* -50.869181693 Ry :2P 001: 2P -49.951753958 Ry :3S 001: 3S -5.836372670 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.899 0.000 0.000 -582.899 :1S 002: 1S -860.072672785 Ry :2S 002: 2S -108.205040685 Ry :2PP002: 2P* -96.561603164 Ry :2P 002: 2P -93.874317812 Ry :3S 002: 3S -12.961878217 Ry :3PP002: 3P* -9.050836780 Ry :3P 002: 3P -8.681785651 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544958165 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.101 0.000 0.000 -765.101 :1S 004: 1S -2844.675338318 Ry :2S 004: 2S -451.659501611 Ry :2PP004: 2P* -425.873810811 Ry :2P 004: 2P -395.508457592 Ry :3S 004: 3S -95.664292785 Ry :3PP004: 3P* -84.798336404 Ry :3P 004: 3P -78.879847483 Ry :3DD004: 3D* -59.858018652 Ry :3D 004: 3D -58.591858827 Ry :4S 004: 4S -18.370153000 Ry :4PP004: 4P* -14.373343543 Ry :4P 004: 4P -13.115580717 Ry :4DD004: 4D* -6.567162563 Ry :4D 004: 4D -6.349047414 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865205 0.000000 14883.120333 14888.985538 :RTO002: 2 39.250928 0.000000 34991.570677 35030.821605 :RTO003: 3 15.200767 0.000000 304.050018 319.250785 :RTO004: 4 321.197587 0.000000 350518.814208 350840.011795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4135496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211940 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001278 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002559 :DIS : CHARGE DISTANCE ( 0.0022536 for atom 1 spin 1) 0.0007803 :BIG check (qbig,qrms,qtot) 0.751D-03 0.821D-03 0.780D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10665 DISTAN 0.0001765 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0006661 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 1.0063 Expected 0.0577 Next 0.0566 All 1.0220 :INFO : Bounds 0.489D-01 0.200D+00 0.177D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.650 RED 1.006 PRED 0.058 NEXT 0.057 :INFO : DMIXM and Projections 0.489D-01 0.566D-01 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.156D-03 ANGLE= 97.2 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.137D-02 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263957 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482811 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.909 0.000 0.000 159.909 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.295 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.909 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.295000000 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 = 0.55085E+00 :EFG001: EFG = 0.91138 *10**21 V / m**2 V20 TOT/SRF= 0.78928 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45569 0.00000 0.00000 -0.45569 0.00000 0.00000 0.00000 -0.45569 0.00000 0.00000 -0.45569 0.00000 0.00000 0.00000 0.91138 0.00000 0.00000 0.91138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83847 *10**21 V / m**2 V20 TOT/SRF= -1.59216 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91923 0.00000 0.00000 0.91923 0.00000 0.00000 0.00000 0.91923 0.00000 0.00000 0.91923 0.00000 0.00000 0.00000 -1.83847 0.00000 0.00000 -1.83847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08102 *10**21 V / m**2 V20 TOT/SRF= 0.93619 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 1.08102 0.00000 0.00000 1.08102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90219E-01 :EFG004: EFG = 3.51000 *10**21 V / m**2 V20 TOT/SRF= 3.03975 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75500 0.00000 0.00000 -1.75500 0.00000 0.00000 0.00000 -1.75500 0.00000 0.00000 -1.75500 0.00000 0.00000 0.00000 3.51000 0.00000 0.00000 3.51000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.907 0.000 0.000 742.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.745 0.000 0.000 885.745 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561375E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654567E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215056E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215056E-02 :DEN : DENSITY INTEGRALS = -19163.447537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05138 -0.29097 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474403 -3.3474403 -3.3433367 -3.3433367 -3.3379648 :EIG00006: -3.3370935 -1.9687389 -1.9684966 -1.9679478 -1.9679478 :EIG00011: -1.9678905 -1.9678905 -1.9677452 -1.9677253 -1.9669187 :EIG00016: -1.9668730 -1.7310604 -1.7143927 -0.7939400 -0.6958199 :EIG00021: -0.5448430 -0.5448430 -0.5184673 -0.5097833 -0.5097833 :EIG00026: -0.4254154 -0.2545146 -0.1729696 0.2470231 0.2823860 :EIG00031: 0.2865092 0.3042814 0.3042814 0.3374656 0.3374656 :EIG00036: 0.3430721 0.3924079 0.4130244 0.4130244 0.4140225 :EIG00041: 0.4140225 0.4897858 0.5277139 0.5290321 0.5556417 :EIG00046: 0.5556417 0.5701855 0.6799382 0.7541592 0.7541592 :EIG00051: 0.7581393 0.7835941 0.8344704 0.8349559 0.8365342 :EIG00056: 0.8484557 0.8484557 0.8574236 0.8574236 0.8592656 :EIG00061: 0.8624871 0.8671675 0.8671675 0.8745391 0.8830949 :EIG00066: 0.8830949 0.9005101 0.9363122 0.9634564 0.9931856 :EIG00071: 1.0110105 1.0594752 1.0800955 1.0869718 1.0869718 :EIG00076: 1.1078425 1.1078425 1.1830901 1.2508729 1.2508729 :EIG00081: 1.2674641 1.3574031 1.4378185 1.4617455 1.4617455 :EIG00086: 1.5264456 1.5313411 1.5703047 1.5762335 1.5762335 :EIG00091: 1.6789082 1.6789082 1.6921930 1.7607705 1.8687528 :EIG00096: 1.9084047 1.9084047 1.9482484 1.9675560 1.9675560 :EIG00101: 1.9687384 1.9910424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369576 0.421848 2.00000000 :BAN00039: 39 0.378322 0.439421 2.00000000 :BAN00040: 40 0.401647 0.441137 2.00000000 :BAN00041: 41 0.414023 0.458154 2.00000000 :BAN00042: 42 0.440407 0.494173 2.00000000 :BAN00043: 43 0.451202 0.527717 2.00000000 :BAN00044: 44 0.460368 0.546668 1.98166417 :BAN00045: 45 0.494329 0.557198 1.93414542 :BAN00046: 46 0.496337 0.557198 1.90574955 :BAN00047: 47 0.514603 0.657655 0.09542089 :BAN00048: 48 0.517752 0.681838 0.08301997 :BAN00049: 49 0.593335 0.754159 0.00000000 :BAN00050: 50 0.593801 0.754159 0.00000000 :BAN00051: 51 0.743687 0.835684 0.00000000 :BAN00052: 52 0.783594 0.837012 0.00000000 :BAN00053: 53 0.822417 0.842376 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1955 0.0261 2.1184 4.3052 0.0000 1.2988 1.2708 1.1696 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1232 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.733918 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5901 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.818884 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421165 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209792 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498739 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0459 0.0504 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.499929 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834515846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243346832 Ry :2S 001: 2S -59.166957429 Ry :2PP001: 2P* -50.869228690 Ry :2P 001: 2P -49.951801058 Ry :3S 001: 3S -5.836417453 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.953 0.000 0.000 -582.953 :1S 002: 1S -860.072723099 Ry :2S 002: 2S -108.205087819 Ry :2PP002: 2P* -96.561650944 Ry :2P 002: 2P -93.874365505 Ry :3S 002: 3S -12.961914095 Ry :3PP002: 3P* -9.050872480 Ry :3P 002: 3P -8.681821101 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544939362 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.506 0.000 0.000 -764.506 :1S 004: 1S -2844.675323197 Ry :2S 004: 2S -451.659486153 Ry :2PP004: 2P* -425.873795477 Ry :2P 004: 2P -395.508442217 Ry :3S 004: 3S -95.664276000 Ry :3PP004: 3P* -84.798319680 Ry :3P 004: 3P -78.879830698 Ry :3DD004: 3D* -59.858002058 Ry :3D 004: 3D -58.591842210 Ry :4S 004: 4S -18.370135125 Ry :4PP004: 4P* -14.373325637 Ry :4P 004: 4P -13.115562758 Ry :4DD004: 4D* -6.567144586 Ry :4D 004: 4D -6.349029428 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865278 0.000000 14883.120290 14888.985568 :RTO002: 2 39.251337 0.000000 34991.571067 35030.822404 :RTO003: 3 15.200752 0.000000 304.050019 319.250771 :RTO004: 4 321.197168 0.000000 350518.813958 350840.011126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4132413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211653 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263957 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004930 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002882 :DIS : CHARGE DISTANCE ( 0.0024999 for atom 1 spin 1) 0.0008583 :BIG check (qbig,qrms,qtot) 0.833D-03 0.908D-03 0.858D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10640 DISTAN 0.0001862 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0007389 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 1.0827 Expected 0.0566 Next 0.0508 All 1.1087 :INFO : Bounds 0.441D-01 0.200D+00 0.197D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 4.714 RED 1.083 PRED 0.057 NEXT 0.051 :INFO : DMIXM and Projections 0.441D-01 0.508D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.150D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.138D-02 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213611 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.954 0.000 0.000 159.954 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.239 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.954 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.239000000 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 = 0.55086E+00 :EFG001: EFG = 0.90492 *10**21 V / m**2 V20 TOT/SRF= 0.78368 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45246 0.00000 0.00000 -0.45246 0.00000 0.00000 0.00000 -0.45246 0.00000 0.00000 -0.45246 0.00000 0.00000 0.00000 0.90492 0.00000 0.00000 0.90492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83899 *10**21 V / m**2 V20 TOT/SRF= -1.59261 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91950 0.00000 0.00000 0.91950 0.00000 0.00000 0.00000 0.91950 0.00000 0.00000 0.91950 0.00000 0.00000 0.00000 -1.83899 0.00000 0.00000 -1.83899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08090 *10**21 V / m**2 V20 TOT/SRF= 0.93609 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90212E-01 :EFG004: EFG = 3.50923 *10**21 V / m**2 V20 TOT/SRF= 3.03908 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75461 0.00000 0.00000 -1.75461 0.00000 0.00000 0.00000 -1.75461 0.00000 0.00000 -1.75461 0.00000 0.00000 0.00000 3.50923 0.00000 0.00000 3.50923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.836 0.000 0.000 742.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.035 0.000 0.000 886.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215103E-02 :DEN : DENSITY INTEGRALS = -19163.448935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05137 -0.29096 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474221 -3.3474221 -3.3433184 -3.3433184 -3.3379189 :EIG00006: -3.3370476 -1.9687234 -1.9684811 -1.9679318 -1.9679318 :EIG00011: -1.9678745 -1.9678745 -1.9677297 -1.9677098 -1.9669025 :EIG00016: -1.9668569 -1.7310688 -1.7144009 -0.7939479 -0.6958282 :EIG00021: -0.5448512 -0.5448512 -0.5184744 -0.5097914 -0.5097914 :EIG00026: -0.4254218 -0.2545071 -0.1729616 0.2470205 0.2823979 :EIG00031: 0.2865015 0.3042741 0.3042741 0.3374820 0.3374820 :EIG00036: 0.3430767 0.3924207 0.4130389 0.4130389 0.4140181 :EIG00041: 0.4140181 0.4898153 0.5277269 0.5290557 0.5556635 :EIG00046: 0.5556635 0.5701997 0.6799406 0.7541737 0.7541737 :EIG00051: 0.7581410 0.7835897 0.8344776 0.8349467 0.8365361 :EIG00056: 0.8484469 0.8484469 0.8574157 0.8574157 0.8592571 :EIG00061: 0.8624814 0.8671592 0.8671592 0.8745314 0.8830861 :EIG00066: 0.8830861 0.9005038 0.9363087 0.9634516 0.9931836 :EIG00071: 1.0110035 1.0594800 1.0800945 1.0869714 1.0869714 :EIG00076: 1.1078394 1.1078394 1.1830900 1.2508731 1.2508731 :EIG00081: 1.2674642 1.3574036 1.4378229 1.4617460 1.4617460 :EIG00086: 1.5264527 1.5313392 1.5703095 1.5762379 1.5762379 :EIG00091: 1.6789070 1.6789070 1.6922009 1.7607717 1.8687548 :EIG00096: 1.9084068 1.9084068 1.9482477 1.9675576 1.9675576 :EIG00101: 1.9687371 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 0.369585 0.421842 2.00000000 :BAN00039: 39 0.378323 0.439444 2.00000000 :BAN00040: 40 0.401641 0.441160 2.00000000 :BAN00041: 41 0.414018 0.458172 2.00000000 :BAN00042: 42 0.440427 0.494204 2.00000000 :BAN00043: 43 0.451220 0.527730 2.00000000 :BAN00044: 44 0.460373 0.546688 1.98165447 :BAN00045: 45 0.494348 0.557219 1.93412648 :BAN00046: 46 0.496359 0.557219 1.90572610 :BAN00047: 47 0.514613 0.657668 0.09543898 :BAN00048: 48 0.517771 0.681842 0.08305398 :BAN00049: 49 0.593356 0.754174 0.00000000 :BAN00050: 50 0.593822 0.754174 0.00000000 :BAN00051: 51 0.743700 0.835677 0.00000000 :BAN00052: 52 0.783590 0.837003 0.00000000 :BAN00053: 53 0.822412 0.842367 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1953 0.0261 2.1184 4.3052 0.0000 1.2987 1.2709 1.1696 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1230 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.743253 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5902 0.3956 0.0565 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.819221 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421179 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209741 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498767 :PCS004: PARTIAL 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 1.6796 3.3657 0.0000 0.0459 0.0504 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.499898 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833679980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243321593 Ry :2S 001: 2S -59.166925923 Ry :2PP001: 2P* -50.869197865 Ry :2P 001: 2P -49.951770176 Ry :3S 001: 3S -5.836389143 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.908 0.000 0.000 -582.908 :1S 002: 1S -860.072700652 Ry :2S 002: 2S -108.205066731 Ry :2PP002: 2P* -96.561629584 Ry :2P 002: 2P -93.874344181 Ry :3S 002: 3S -12.961897743 Ry :3PP002: 3P* -9.050856205 Ry :3P 002: 3P -8.681804933 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544947074 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.773 0.000 0.000 -764.773 :1S 004: 1S -2844.675330525 Ry :2S 004: 2S -451.659493688 Ry :2PP004: 2P* -425.873802944 Ry :2P 004: 2P -395.508449706 Ry :3S 004: 3S -95.664284251 Ry :3PP004: 3P* -84.798327898 Ry :3P 004: 3P -78.879838950 Ry :3DD004: 3D* -59.858010206 Ry :3D 004: 3D -58.591850371 Ry :4S 004: 4S -18.370144020 Ry :4PP004: 4P* -14.373334551 Ry :4P 004: 4P -13.115571704 Ry :4DD004: 4D* -6.567153554 Ry :4D 004: 4D -6.349038402 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865231 0.000000 14883.120278 14888.985510 :RTO002: 2 39.251153 0.000000 34991.570900 35030.822053 :RTO003: 3 15.200756 0.000000 304.050018 319.250774 :RTO004: 4 321.197404 0.000000 350518.814072 350840.011476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4134434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211788 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213611 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001414 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002680 :DIS : CHARGE DISTANCE ( 0.0023365 for atom 1 spin 1) 0.0008059 :BIG check (qbig,qrms,qtot) 0.779D-03 0.850D-03 0.806D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10652 DISTAN 0.0001790 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0006911 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9483 Expected 0.0508 Next 0.0408 All 0.9357 :INFO : Bounds 0.472D-01 0.200D+00 0.245D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 0.948 PRED 0.051 NEXT 0.041 :INFO : DMIXM and Projections 0.472D-01 0.408D-01 :DIRP : |BROYD|= 0.462D-03 |PRATT|= 0.156D-03 ANGLE= 113.9 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.138D-02 ANGLE= 132.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.928 0.000 0.000 159.928 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.262 0.000 0.000 121.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.928 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.262000000 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 = 0.55086E+00 :EFG001: EFG = 0.92224 *10**21 V / m**2 V20 TOT/SRF= 0.79869 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46112 0.00000 0.00000 -0.46112 0.00000 0.00000 0.00000 -0.46112 0.00000 0.00000 -0.46112 0.00000 0.00000 0.00000 0.92224 0.00000 0.00000 0.92224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83606 *10**21 V / m**2 V20 TOT/SRF= -1.59007 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91803 0.00000 0.00000 0.91803 0.00000 0.00000 0.00000 0.91803 0.00000 0.00000 0.91803 0.00000 0.00000 0.00000 -1.83606 0.00000 0.00000 -1.83606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08140 *10**21 V / m**2 V20 TOT/SRF= 0.93652 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 1.08140 0.00000 0.00000 1.08140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90219E-01 :EFG004: EFG = 3.51116 *10**21 V / m**2 V20 TOT/SRF= 3.04075 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75558 0.00000 0.00000 -1.75558 0.00000 0.00000 0.00000 -1.75558 0.00000 0.00000 -1.75558 0.00000 0.00000 0.00000 3.51116 0.00000 0.00000 3.51116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.807 0.000 0.000 742.807 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 886.023 0.000 0.000 886.023 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654517E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654517E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215007E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215007E-02 :DEN : DENSITY INTEGRALS = -19163.446466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05138 -0.29096 -0.76042 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474567 -3.3474567 -3.3433531 -3.3433531 -3.3380293 :EIG00006: -3.3371582 -1.9687198 -1.9684775 -1.9679300 -1.9679300 :EIG00011: -1.9678727 -1.9678727 -1.9677261 -1.9677062 -1.9669012 :EIG00016: -1.9668555 -1.7310628 -1.7143947 -0.7939494 -0.6958338 :EIG00021: -0.5448454 -0.5448454 -0.5184685 -0.5097850 -0.5097850 :EIG00026: -0.4254195 -0.2545072 -0.1729611 0.2470182 0.2823811 :EIG00031: 0.2864992 0.3042721 0.3042721 0.3374518 0.3374518 :EIG00036: 0.3430703 0.3924035 0.4130181 0.4130181 0.4140085 :EIG00041: 0.4140085 0.4897503 0.5277080 0.5290045 0.5556201 :EIG00046: 0.5556201 0.5701771 0.6799384 0.7541482 0.7541482 :EIG00051: 0.7581343 0.7835941 0.8344718 0.8349506 0.8365374 :EIG00056: 0.8484519 0.8484519 0.8574208 0.8574208 0.8592633 :EIG00061: 0.8624855 0.8671642 0.8671642 0.8745351 0.8830904 :EIG00066: 0.8830904 0.9005096 0.9363060 0.9634542 0.9931822 :EIG00071: 1.0110085 1.0594702 1.0800932 1.0869742 1.0869742 :EIG00076: 1.1078427 1.1078427 1.1830869 1.2508732 1.2508732 :EIG00081: 1.2674590 1.3574079 1.4378218 1.4617475 1.4617475 :EIG00086: 1.5264497 1.5313420 1.5703129 1.5762328 1.5762328 :EIG00091: 1.6789058 1.6789058 1.6921948 1.7607727 1.8687531 :EIG00096: 1.9084078 1.9084078 1.9482480 1.9675567 1.9675567 :EIG00101: 1.9687403 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 0.369571 0.421837 2.00000000 :BAN00039: 39 0.378315 0.439397 2.00000000 :BAN00040: 40 0.401635 0.441115 2.00000000 :BAN00041: 41 0.414008 0.458138 2.00000000 :BAN00042: 42 0.440388 0.494137 2.00000000 :BAN00043: 43 0.451183 0.527711 2.00000000 :BAN00044: 44 0.460365 0.546645 1.98168243 :BAN00045: 45 0.494306 0.557177 1.93417133 :BAN00046: 46 0.496313 0.557177 1.90579284 :BAN00047: 47 0.514601 0.657645 0.09538996 :BAN00048: 48 0.517733 0.681837 0.08296345 :BAN00049: 49 0.593315 0.754148 0.00000000 :BAN00050: 50 0.593782 0.754148 0.00000000 :BAN00051: 51 0.743676 0.835680 0.00000000 :BAN00052: 52 0.783594 0.837007 0.00000000 :BAN00053: 53 0.822415 0.842371 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1958 0.0261 2.1184 4.3052 0.0000 1.2989 1.2707 1.1695 2.4567 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1234 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.718064 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602910.0174 0.0102 0.5398 1.0631 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5901 0.3956 0.0565 0.4678 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.818477 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421190 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209693 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498710 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3838 0.1628 1.6796 3.3657 0.0000 0.0459 0.0504 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.499963 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835015964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243370157 Ry :2S 001: 2S -59.166995118 Ry :2PP001: 2P* -50.869264755 Ry :2P 001: 2P -49.951837263 Ry :3S 001: 3S -5.836451623 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.930 0.000 0.000 -582.930 :1S 002: 1S -860.072690433 Ry :2S 002: 2S -108.205058846 Ry :2PP002: 2P* -96.561621258 Ry :2P 002: 2P -93.874335913 Ry :3S 002: 3S -12.961895130 Ry :3PP002: 3P* -9.050853620 Ry :3P 002: 3P -8.681802432 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544964673 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.709 0.000 0.000 -764.709 :1S 004: 1S -2844.675330626 Ry :2S 004: 2S -451.659493705 Ry :2PP004: 2P* -425.873803016 Ry :2P 004: 2P -395.508449761 Ry :3S 004: 3S -95.664283426 Ry :3PP004: 3P* -84.798327115 Ry :3P 004: 3P -78.879838112 Ry :3DD004: 3D* -59.858009514 Ry :3D 004: 3D -58.591849661 Ry :4S 004: 4S -18.370141195 Ry :4PP004: 4P* -14.373331588 Ry :4P 004: 4P -13.115568565 Ry :4DD004: 4D* -6.567150072 Ry :4D 004: 4D -6.349034864 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865317 0.000000 14883.120305 14888.985622 :RTO002: 2 39.251153 0.000000 34991.570741 35030.821894 :RTO003: 3 15.200801 0.000000 304.050030 319.250831 :RTO004: 4 321.197088 0.000000 350518.814271 350840.011359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4129071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211899 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003042 :DIS : CHARGE DISTANCE ( 0.0027764 for atom 1 spin 1) 0.0009386 :BIG check (qbig,qrms,qtot) 0.925D-03 0.101D-02 0.939D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10640 DISTAN 0.0002014 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0008207 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.1567 Expected 0.0408 Next 0.0322 All 1.1867 :INFO : Bounds 0.397D-01 0.200D+00 0.310D+01 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 4.847 RED 1.157 PRED 0.041 NEXT 0.032 :INFO : DMIXM and Projections 0.397D-01 0.322D-01 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.150D-03 ANGLE= 123.5 DEGREES :DIRB : |BROYD|= 0.790D-03 |PRATT|= 0.138D-02 ANGLE= 130.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213474 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.877 0.000 0.000 159.877 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.314 0.000 0.000 121.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.877 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.877000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.314000000 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 = 0.55086E+00 :EFG001: EFG = 0.92824 *10**21 V / m**2 V20 TOT/SRF= 0.80388 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46412 0.00000 0.00000 -0.46412 0.00000 0.00000 0.00000 -0.46412 0.00000 0.00000 -0.46412 0.00000 0.00000 0.00000 0.92824 0.00000 0.00000 0.92824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83459 *10**21 V / m**2 V20 TOT/SRF= -1.58880 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91730 0.00000 0.00000 0.91730 0.00000 0.00000 0.00000 0.91730 0.00000 0.00000 0.91730 0.00000 0.00000 0.00000 -1.83459 0.00000 0.00000 -1.83459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08159 *10**21 V / m**2 V20 TOT/SRF= 0.93669 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 1.08159 0.00000 0.00000 1.08159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.51170 *10**21 V / m**2 V20 TOT/SRF= 3.04122 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75585 0.00000 0.00000 -1.75585 0.00000 0.00000 0.00000 -1.75585 0.00000 0.00000 -1.75585 0.00000 0.00000 0.00000 3.51170 0.00000 0.00000 3.51170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.829 0.000 0.000 742.829 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 885.999 0.000 0.000 885.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011522E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654504E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654504E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214990E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214990E-02 :DEN : DENSITY INTEGRALS = -19163.445762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05139 -0.29096 -0.76042 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474693 -3.3474693 -3.3433659 -3.3433659 -3.3380683 :EIG00006: -3.3371971 -1.9687198 -1.9684774 -1.9679305 -1.9679305 :EIG00011: -1.9678732 -1.9678732 -1.9677260 -1.9677061 -1.9669020 :EIG00016: -1.9668563 -1.7310596 -1.7143914 -0.7939466 -0.6958312 :EIG00021: -0.5448420 -0.5448420 -0.5184654 -0.5097815 -0.5097815 :EIG00026: -0.4254169 -0.2545080 -0.1729617 0.2470194 0.2823747 :EIG00031: 0.2865019 0.3042748 0.3042748 0.3374408 0.3374408 :EIG00036: 0.3430685 0.3923964 0.4130101 0.4130101 0.4140087 :EIG00041: 0.4140087 0.4897271 0.5277005 0.5289863 0.5556043 :EIG00046: 0.5556043 0.5701683 0.6799381 0.7541391 0.7541391 :EIG00051: 0.7581325 0.7835964 0.8344693 0.8349534 0.8365380 :EIG00056: 0.8484548 0.8484548 0.8574236 0.8574236 0.8592663 :EIG00061: 0.8624876 0.8671668 0.8671668 0.8745374 0.8830930 :EIG00066: 0.8830930 0.9005128 0.9363059 0.9634563 0.9931825 :EIG00071: 1.0110116 1.0594670 1.0800938 1.0869756 1.0869756 :EIG00076: 1.1078448 1.1078448 1.1830869 1.2508739 1.2508739 :EIG00081: 1.2674584 1.3574095 1.4378212 1.4617483 1.4617483 :EIG00086: 1.5264481 1.5313438 1.5703135 1.5762310 1.5762310 :EIG00091: 1.6789068 1.6789068 1.6921921 1.7607732 1.8687528 :EIG00096: 1.9084082 1.9084082 1.9482488 1.9675569 1.9675569 :EIG00101: 1.9687421 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 0.369566 0.421839 2.00000000 :BAN00039: 39 0.378314 0.439380 2.00000000 :BAN00040: 40 0.401637 0.441098 2.00000000 :BAN00041: 41 0.414009 0.458126 2.00000000 :BAN00042: 42 0.440374 0.494113 2.00000000 :BAN00043: 43 0.451170 0.527703 2.00000000 :BAN00044: 44 0.460363 0.546630 1.98169187 :BAN00045: 45 0.494291 0.557162 1.93418781 :BAN00046: 46 0.496296 0.557162 1.90581543 :BAN00047: 47 0.514597 0.657637 0.09537309 :BAN00048: 48 0.517719 0.681836 0.08293179 :BAN00049: 49 0.593301 0.754139 0.00000000 :BAN00050: 50 0.593767 0.754139 0.00000000 :BAN00051: 51 0.743668 0.835682 0.00000000 :BAN00052: 52 0.783596 0.837010 0.00000000 :BAN00053: 53 0.822416 0.842374 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1959 0.0261 2.1184 4.3052 0.0000 1.2990 1.2706 1.1694 2.4568 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3075 0.3808 0.3614 0.3957 6.1236 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.709313 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602910.0174 0.0102 0.5398 1.0630 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5900 0.3956 0.0565 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.818207 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421184 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209691 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3838 0.1628 1.6796 3.3657 0.0000 0.0459 0.0504 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3640 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.499992 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835453537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243384188 Ry :2S 001: 2S -59.167017316 Ry :2PP001: 2P* -50.869285995 Ry :2P 001: 2P -49.951858587 Ry :3S 001: 3S -5.836473892 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.959 0.000 0.000 -582.959 :1S 002: 1S -860.072688824 Ry :2S 002: 2S -108.205057678 Ry :2PP002: 2P* -96.561619993 Ry :2P 002: 2P -93.874334661 Ry :3S 002: 3S -12.961895451 Ry :3PP002: 3P* -9.050853951 Ry :3P 002: 3P -8.681802788 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544963276 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.675 0.000 0.000 -764.675 :1S 004: 1S -2844.675329295 Ry :2S 004: 2S -451.659492377 Ry :2PP004: 2P* -425.873801696 Ry :2P 004: 2P -395.508448438 Ry :3S 004: 3S -95.664281938 Ry :3PP004: 3P* -84.798325636 Ry :3P 004: 3P -78.879836621 Ry :3DD004: 3D* -59.858008052 Ry :3D 004: 3D -58.591848196 Ry :4S 004: 4S -18.370139170 Ry :4PP004: 4P* -14.373329521 Ry :4P 004: 4P -13.115566447 Ry :4DD004: 4D* -6.567147845 Ry :4D 004: 4D -6.349032620 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865356 0.000000 14883.120276 14888.985632 :RTO002: 2 39.251176 0.000000 34991.570694 35030.821870 :RTO003: 3 15.200804 0.000000 304.050031 319.250834 :RTO004: 4 321.197019 0.000000 350518.814415 350840.011434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4127232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211844 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213474 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003150 :DIS : CHARGE DISTANCE ( 0.0029318 for atom 1 spin 1) 0.0009871 :BIG check (qbig,qrms,qtot) 0.977D-03 0.106D-02 0.987D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10643 DISTAN 0.0002107 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0008663 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 1.0510 Expected 0.0322 Next 0.0773 All 1.0553 :INFO : Bounds 0.377D-01 0.200D+00 0.129D+01 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 6.188 RED 1.051 PRED 0.032 NEXT 0.077 :INFO : DMIXM and Projections 0.377D-01 0.773D-01 :DIRP : |BROYD|= 0.352D-02 |PRATT|= 0.190D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.145D-01 |PRATT|= 0.138D-02 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213447 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.870 0.000 0.000 159.870 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 0.000 159.870 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 159.870000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.81047 *10**21 V / m**2 V20 TOT/SRF= 0.70189 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40523 0.00000 0.00000 -0.40523 0.00000 0.00000 0.00000 -0.40523 0.00000 0.00000 -0.40523 0.00000 0.00000 0.00000 0.81047 0.00000 0.00000 0.81047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85519 *10**21 V / m**2 V20 TOT/SRF= -1.60665 -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 0.92760 0.00000 0.00000 0.92760 0.00000 0.00000 0.00000 0.92760 0.00000 0.00000 0.92760 0.00000 0.00000 0.00000 -1.85519 0.00000 0.00000 -1.85519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.07885 *10**21 V / m**2 V20 TOT/SRF= 0.93431 -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 -0.53942 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 = 0.90157E-01 :EFG004: EFG = 3.50479 *10**21 V / m**2 V20 TOT/SRF= 3.03523 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75239 0.00000 0.00000 -1.75239 0.00000 0.00000 0.00000 -1.75239 0.00000 0.00000 -1.75239 0.00000 0.00000 0.00000 3.50479 0.00000 0.00000 3.50479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.306 0.000 0.000 741.306 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 886.675 0.000 0.000 886.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654586E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215063E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215063E-02 :DEN : DENSITY INTEGRALS = -19163.459799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19846 -0.83429 v5,v5c,v5x -1.05129 -0.29094 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96929 -0.63481 v5,v5c,v5x 0.33447 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)= -1.9750 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: -3.3472141 -3.3472141 -3.3431118 -3.3431118 -3.3372991 :EIG00006: -3.3364278 -1.9687001 -1.9684577 -1.9679026 -1.9679026 :EIG00011: -1.9678453 -1.9678453 -1.9677063 -1.9676864 -1.9668716 :EIG00016: -1.9668260 -1.7311241 -1.7144561 -0.7940118 -0.6958983 :EIG00021: -0.5449080 -0.5449080 -0.5185226 -0.5098483 -0.5098483 :EIG00026: -0.4254688 -0.2544680 -0.1729291 0.2469961 0.2825160 :EIG00031: 0.2864369 0.3042137 0.3042137 0.3376722 0.3376722 :EIG00036: 0.3431164 0.3925521 0.4131884 0.4131884 0.4139929 :EIG00041: 0.4139929 0.4901985 0.5278594 0.5293551 0.5559325 :EIG00046: 0.5559325 0.5703508 0.6799504 0.7543308 0.7543308 :EIG00051: 0.7581794 0.7835574 0.8345377 0.8348900 0.8365455 :EIG00056: 0.8483899 0.8483899 0.8573637 0.8573637 0.8591999 :EIG00061: 0.8624455 0.8671076 0.8671076 0.8744826 0.8830324 :EIG00066: 0.8830324 0.9004523 0.9363060 0.9634177 0.9931803 :EIG00071: 1.0109526 1.0595451 1.0800865 1.0869613 1.0869613 :EIG00076: 1.1078148 1.1078148 1.1830989 1.2508674 1.2508674 :EIG00081: 1.2674784 1.3573981 1.4378482 1.4617439 1.4617439 :EIG00086: 1.5265059 1.5313179 1.5703310 1.5762858 1.5762858 :EIG00091: 1.6788922 1.6788922 1.6922721 1.7607827 1.8687773 :EIG00096: 1.9084228 1.9084228 1.9482488 1.9675655 1.9675655 :EIG00101: 1.9687206 1.9910360 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369676 0.421789 2.00000000 :BAN00039: 39 0.378338 0.439730 2.00000000 :BAN00040: 40 0.401594 0.441439 2.00000000 :BAN00041: 41 0.413993 0.458389 2.00000000 :BAN00042: 42 0.440675 0.494596 2.00000000 :BAN00043: 43 0.451442 0.527862 2.00000000 :BAN00044: 44 0.460421 0.546937 1.98151108 :BAN00045: 45 0.494575 0.557476 1.93382805 :BAN00046: 46 0.496638 0.557476 1.90541804 :BAN00047: 47 0.514705 0.657805 0.09569668 :BAN00048: 48 0.518011 0.681868 0.08354615 :BAN00049: 49 0.593603 0.754331 0.00000000 :BAN00050: 50 0.594069 0.754331 0.00000000 :BAN00051: 51 0.743848 0.835634 0.00000000 :BAN00052: 52 0.783557 0.836946 0.00000000 :BAN00053: 53 0.822383 0.842315 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04058 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2976 1.2718 1.1702 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1207 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.880605 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5907 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.824676 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.209550 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498997 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826124140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1419546235 = 26.1706941406 sum_i Sigma_oo(i)*n(i)/2= 81.8996184246 *n/2= 81.9271019207 :EORB -0.703403740402 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243057260 Ry :2S 001: 2S -59.166560447 Ry :2PP001: 2P* -50.868844106 Ry :2P 001: 2P -49.951415401 Ry :3S 001: 3S -5.836031110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.759 0.000 0.000 -581.759 :1S 002: 1S -860.072682379 Ry :2S 002: 2S -108.205048072 Ry :2PP002: 2P* -96.561611215 Ry :2P 002: 2P -93.874325774 Ry :3S 002: 3S -12.961870644 Ry :3PP002: 3P* -9.050829026 Ry :3P 002: 3P -8.681777591 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545041239 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.432 0.000 0.000 -765.432 :1S 004: 1S -2844.675379940 Ry :2S 004: 2S -451.659543522 Ry :2PP004: 2P* -425.873852633 Ry :2P 004: 2P -395.508499444 Ry :3S 004: 3S -95.664335665 Ry :3PP004: 3P* -84.798379237 Ry :3P 004: 3P -78.879890369 Ry :3DD004: 3D* -59.858061393 Ry :3D 004: 3D -58.591901586 Ry :4S 004: 4S -18.370197493 Ry :4PP004: 4P* -14.373388144 Ry :4P 004: 4P -13.115625457 Ry :4DD004: 4D* -6.567207575 Ry :4D 004: 4D -6.349092470 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864482 0.000000 14883.120383 14888.984866 :RTO002: 2 39.250827 0.000000 34991.571054 35030.821881 :RTO003: 3 15.200897 0.000000 304.050043 319.250939 :RTO004: 4 321.199015 0.000000 350518.814294 350840.013309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213447 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000441 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001046 :DIS : CHARGE DISTANCE ( 0.0011843 for atom 1 spin 1) 0.0003477 :BIG check (qbig,qrms,qtot) 0.395D-03 0.421D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10681 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002968 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.631D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.3855 Expected 0.0773 Next 0.3066 All 0.3444 :INFO : Bounds 0.753D-01 0.200D+00 0.326D+00 0.753D-01 :DIRM : MEMORY 8/8 RESCALE 6.310 RED 0.385 PRED 0.077 NEXT 0.307 :INFO : DMIXM and Projections 0.753D-01 0.307D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.165D-03 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.952D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213654 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.547 0.000 0.000 159.547 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.243 0.000 0.000 121.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.547 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.547000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.243000000 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 = 0.55091E+00 :EFG001: EFG = 0.80989 *10**21 V / m**2 V20 TOT/SRF= 0.70139 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 0.80989 0.00000 0.00000 0.80989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84918 *10**21 V / m**2 V20 TOT/SRF= -1.60143 -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 0.92459 0.00000 0.00000 0.92459 0.00000 0.00000 0.00000 0.92459 0.00000 0.00000 0.92459 0.00000 0.00000 0.00000 -1.84918 0.00000 0.00000 -1.84918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07920 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90169E-01 :EFG004: EFG = 3.50362 *10**21 V / m**2 V20 TOT/SRF= 3.03423 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75181 0.00000 0.00000 -1.75181 0.00000 0.00000 0.00000 -1.75181 0.00000 0.00000 -1.75181 0.00000 0.00000 0.00000 3.50362 0.00000 0.00000 3.50362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.535 0.000 0.000 741.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.614 0.000 0.000 886.614 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654814E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654814E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215217E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215217E-02 :DEN : DENSITY INTEGRALS = -19163.463093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05131 -0.29095 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472004 -3.3472004 -3.3430980 -3.3430980 -3.3372810 :EIG00006: -3.3364097 -1.9687025 -1.9684601 -1.9679057 -1.9679057 :EIG00011: -1.9678484 -1.9678484 -1.9677088 -1.9676889 -1.9668749 :EIG00016: -1.9668292 -1.7311149 -1.7144477 -0.7939802 -0.6958562 :EIG00021: -0.5448965 -0.5448965 -0.5185139 -0.5098382 -0.5098382 :EIG00026: -0.4254523 -0.2544697 -0.1729306 0.2470174 0.2825177 :EIG00031: 0.2864702 0.3042455 0.3042455 0.3376790 0.3376790 :EIG00036: 0.3431270 0.3925571 0.4131911 0.4131911 0.4140282 :EIG00041: 0.4140282 0.4902091 0.5278680 0.5293649 0.5559393 :EIG00046: 0.5559393 0.5703610 0.6799591 0.7543382 0.7543382 :EIG00051: 0.7581875 0.7835647 0.8345436 0.8349008 0.8365499 :EIG00056: 0.8483982 0.8483982 0.8573709 0.8573709 0.8592067 :EIG00061: 0.8624511 0.8671143 0.8671143 0.8744911 0.8830408 :EIG00066: 0.8830408 0.9004633 0.9363141 0.9634291 0.9931892 :EIG00071: 1.0109643 1.0595514 1.0800987 1.0869679 1.0869679 :EIG00076: 1.1078246 1.1078246 1.1831117 1.2508775 1.2508775 :EIG00081: 1.2674915 1.3574035 1.4378504 1.4617501 1.4617501 :EIG00086: 1.5265084 1.5313270 1.5703297 1.5762911 1.5762911 :EIG00091: 1.6789077 1.6789077 1.6922729 1.7607878 1.8687832 :EIG00096: 1.9084273 1.9084273 1.9482574 1.9675740 1.9675740 :EIG00101: 1.9687290 1.9910500 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369684 0.421824 2.00000000 :BAN00039: 39 0.378358 0.439738 2.00000000 :BAN00040: 40 0.401628 0.441445 2.00000000 :BAN00041: 41 0.414028 0.458396 2.00000000 :BAN00042: 42 0.440681 0.494608 2.00000000 :BAN00043: 43 0.451450 0.527871 2.00000000 :BAN00044: 44 0.460430 0.546948 1.98150719 :BAN00045: 45 0.494584 0.557484 1.93382701 :BAN00046: 46 0.496647 0.557484 1.90541073 :BAN00047: 47 0.514711 0.657813 0.09570127 :BAN00048: 48 0.518020 0.681877 0.08355381 :BAN00049: 49 0.593614 0.754338 0.00000000 :BAN00050: 50 0.594080 0.754338 0.00000000 :BAN00051: 51 0.743855 0.835644 0.00000000 :BAN00052: 52 0.783565 0.836956 0.00000000 :BAN00053: 53 0.822391 0.842324 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2984 1.2768 1.1689 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.026268 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.779151 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211122 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499167 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498002 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826049695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242976126 Ry :2S 001: 2S -59.166499893 Ry :2PP001: 2P* -50.868780417 Ry :2P 001: 2P -49.951352001 Ry :3S 001: 3S -5.836014293 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.922 0.000 0.000 -581.922 :1S 002: 1S -860.072688643 Ry :2S 002: 2S -108.205051582 Ry :2PP002: 2P* -96.561615110 Ry :2P 002: 2P -93.874329617 Ry :3S 002: 3S -12.961873511 Ry :3PP002: 3P* -9.050831930 Ry :3P 002: 3P -8.681780515 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544968751 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.427 0.000 0.000 -765.427 :1S 004: 1S -2844.675369026 Ry :2S 004: 2S -451.659533152 Ry :2PP004: 2P* -425.873842095 Ry :2P 004: 2P -395.508488961 Ry :3S 004: 3S -95.664327024 Ry :3PP004: 3P* -84.798370512 Ry :3P 004: 3P -78.879881730 Ry :3DD004: 3D* -59.858052500 Ry :3D 004: 3D -58.591892725 Ry :4S 004: 4S -18.370190605 Ry :4PP004: 4P* -14.373381305 Ry :4P 004: 4P -13.115618698 Ry :4DD004: 4D* -6.567200865 Ry :4D 004: 4D -6.349085774 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865779 0.000000 14883.119549 14888.985329 :RTO002: 2 39.249509 0.000000 34991.571033 35030.820543 :RTO003: 3 15.200774 0.000000 304.050009 319.250783 :RTO004: 4 321.199844 0.000000 350518.815351 350840.015195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212670 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213654 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000796 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001044 :DIS : CHARGE DISTANCE ( 0.0010931 for atom 1 spin 1) 0.0003748 :BIG check (qbig,qrms,qtot) 0.364D-03 0.397D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10760 DISTAN 0.0002191 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004466 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.612D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 2.0345 Expected 0.3066 Next 0.2119 All 1.5394 :INFO : Bounds 0.489D-01 0.200D+00 0.472D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 6.121 RED 2.034 PRED 0.307 NEXT 0.212 :INFO : DMIXM and Projections 0.489D-01 0.212D+00 :DIRP : |BROYD|= 0.725D-03 |PRATT|= 0.254D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.951D-03 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482061 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.613 0.000 0.000 159.613 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.187 0.000 0.000 121.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.613 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.187000000 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 = 0.55089E+00 :EFG001: EFG = 0.81668 *10**21 V / m**2 V20 TOT/SRF= 0.70726 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40834 0.00000 0.00000 -0.40834 0.00000 0.00000 0.00000 -0.40834 0.00000 0.00000 -0.40834 0.00000 0.00000 0.00000 0.81668 0.00000 0.00000 0.81668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85223 *10**21 V / m**2 V20 TOT/SRF= -1.60408 -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 0.92612 0.00000 0.00000 0.92612 0.00000 0.00000 0.00000 0.92612 0.00000 0.00000 0.92612 0.00000 0.00000 0.00000 -1.85223 0.00000 0.00000 -1.85223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.07884 *10**21 V / m**2 V20 TOT/SRF= 0.93430 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90162E-01 :EFG004: EFG = 3.50210 *10**21 V / m**2 V20 TOT/SRF= 3.03291 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75105 0.00000 0.00000 -1.75105 0.00000 0.00000 0.00000 -1.75105 0.00000 0.00000 -1.75105 0.00000 0.00000 0.00000 3.50210 0.00000 0.00000 3.50210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.005 0.000 0.000 742.005 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.696 0.000 0.000 886.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654900E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654900E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215345E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215345E-02 :DEN : DENSITY INTEGRALS = -19163.462392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19848 -0.83430 v5,v5c,v5x -1.05130 -0.29094 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -1.9750 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: -3.3472027 -3.3472027 -3.3431003 -3.3431003 -3.3373139 :EIG00006: -3.3364425 -1.9687061 -1.9684637 -1.9679076 -1.9679076 :EIG00011: -1.9678503 -1.9678503 -1.9677124 -1.9676925 -1.9668763 :EIG00016: -1.9668307 -1.7311176 -1.7144504 -0.7939808 -0.6958546 :EIG00021: -0.5448998 -0.5448998 -0.5185181 -0.5098415 -0.5098415 :EIG00026: -0.4254550 -0.2544775 -0.1729369 0.2470156 0.2825089 :EIG00031: 0.2864700 0.3042445 0.3042445 0.3376658 0.3376658 :EIG00036: 0.3431242 0.3925547 0.4131793 0.4131793 0.4140270 :EIG00041: 0.4140270 0.4901864 0.5278687 0.5293474 0.5559238 :EIG00046: 0.5559238 0.5703607 0.6799556 0.7543278 0.7543278 :EIG00051: 0.7581787 0.7835599 0.8345387 0.8349004 0.8365417 :EIG00056: 0.8483983 0.8483983 0.8573701 0.8573701 0.8592062 :EIG00061: 0.8624490 0.8671138 0.8671138 0.8744909 0.8830408 :EIG00066: 0.8830408 0.9004596 0.9363107 0.9634254 0.9931839 :EIG00071: 1.0109608 1.0595418 1.0800939 1.0869627 1.0869627 :EIG00076: 1.1078188 1.1078188 1.1831036 1.2508730 1.2508730 :EIG00081: 1.2674845 1.3573960 1.4378444 1.4617448 1.4617448 :EIG00086: 1.5264994 1.5313218 1.5703194 1.5762815 1.5762815 :EIG00091: 1.6789035 1.6789035 1.6922623 1.7607791 1.8687741 :EIG00096: 1.9084177 1.9084177 1.9482482 1.9675676 1.9675676 :EIG00101: 1.9687227 1.9910441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369678 0.421824 2.00000000 :BAN00039: 39 0.378356 0.439723 2.00000000 :BAN00040: 40 0.401628 0.441429 2.00000000 :BAN00041: 41 0.414027 0.458388 2.00000000 :BAN00042: 42 0.440667 0.494585 2.00000000 :BAN00043: 43 0.451439 0.527871 2.00000000 :BAN00044: 44 0.460425 0.546933 1.98151606 :BAN00045: 45 0.494577 0.557469 1.93387247 :BAN00046: 46 0.496634 0.557469 1.90539938 :BAN00047: 47 0.514708 0.657804 0.09568617 :BAN00048: 48 0.518008 0.681873 0.08352592 :BAN00049: 49 0.593604 0.754328 0.00000000 :BAN00050: 50 0.594070 0.754328 0.00000000 :BAN00051: 51 0.743845 0.835642 0.00000000 :BAN00052: 52 0.783560 0.836955 0.00000000 :BAN00053: 53 0.822388 0.842324 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04058 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2984 1.2767 1.1688 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.016533 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.778631 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211151 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498138 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826590533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243004162 Ry :2S 001: 2S -59.166519781 Ry :2PP001: 2P* -50.868801395 Ry :2P 001: 2P -49.951372881 Ry :3S 001: 3S -5.836026743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.224 0.000 0.000 -582.224 :1S 002: 1S -860.072695280 Ry :2S 002: 2S -108.205056591 Ry :2PP002: 2P* -96.561620398 Ry :2P 002: 2P -93.874334870 Ry :3S 002: 3S -12.961875931 Ry :3PP002: 3P* -9.050834359 Ry :3P 002: 3P -8.681782916 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954574 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.533 0.000 0.000 -765.533 :1S 004: 1S -2844.675363634 Ry :2S 004: 2S -451.659527428 Ry :2PP004: 2P* -425.873836412 Ry :2P 004: 2P -395.508483262 Ry :3S 004: 3S -95.664321400 Ry :3PP004: 3P* -84.798364880 Ry :3P 004: 3P -78.879876126 Ry :3DD004: 3D* -59.858046840 Ry :3D 004: 3D -58.591887071 Ry :4S 004: 4S -18.370187027 Ry :4PP004: 4P* -14.373377918 Ry :4P 004: 4P -13.115615542 Ry :4DD004: 4D* -6.567198224 Ry :4D 004: 4D -6.349083213 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865826 0.000000 14883.119770 14888.985596 :RTO002: 2 39.249396 0.000000 34991.571174 35030.820570 :RTO003: 3 15.200724 0.000000 304.049997 319.250722 :RTO004: 4 321.199574 0.000000 350518.814245 350840.013819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0011063 for atom 1 spin 1) 0.0003994 :BIG check (qbig,qrms,qtot) 0.369D-03 0.406D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10723 DISTAN 0.0002172 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004338 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.587D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9814 Expected 0.2119 Next 0.1935 All 0.9726 :INFO : Bounds 0.503D-01 0.200D+00 0.517D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 5.866 RED 0.981 PRED 0.212 NEXT 0.194 :INFO : DMIXM and Projections 0.503D-01 0.194D+00 :DIRP : |BROYD|= 0.849D-03 |PRATT|= 0.248D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.948D-03 ANGLE= 104.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.781 0.000 0.000 159.781 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 0.000 159.781 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 159.781000000 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 -------- --------- :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 = 0.55091E+00 :EFG001: EFG = 0.81036 *10**21 V / m**2 V20 TOT/SRF= 0.70179 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40518 0.00000 0.00000 -0.40518 0.00000 0.00000 0.00000 -0.40518 0.00000 0.00000 -0.40518 0.00000 0.00000 0.00000 0.81036 0.00000 0.00000 0.81036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84881 *10**21 V / m**2 V20 TOT/SRF= -1.60112 -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 0.92441 0.00000 0.00000 0.92441 0.00000 0.00000 0.00000 0.92441 0.00000 0.00000 0.92441 0.00000 0.00000 0.00000 -1.84881 0.00000 0.00000 -1.84881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07932 *10**21 V / m**2 V20 TOT/SRF= 0.93472 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90171E-01 :EFG004: EFG = 3.50459 *10**21 V / m**2 V20 TOT/SRF= 3.03506 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75229 0.00000 0.00000 -1.75229 0.00000 0.00000 0.00000 -1.75229 0.00000 0.00000 -1.75229 0.00000 0.00000 0.00000 3.50459 0.00000 0.00000 3.50459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.428 0.000 0.000 741.428 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.511 0.000 0.000 886.511 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654739E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215149E-02 :DEN : DENSITY INTEGRALS = -19163.463155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05132 -0.29095 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472038 -3.3472038 -3.3431014 -3.3431014 -3.3372849 :EIG00006: -3.3364135 -1.9686988 -1.9684564 -1.9679026 -1.9679026 :EIG00011: -1.9678453 -1.9678453 -1.9677051 -1.9676852 -1.9668719 :EIG00016: -1.9668263 -1.7311135 -1.7144463 -0.7939805 -0.6958575 :EIG00021: -0.5448951 -0.5448951 -0.5185124 -0.5098367 -0.5098367 :EIG00026: -0.4254516 -0.2544677 -0.1729285 0.2470175 0.2825183 :EIG00031: 0.2864699 0.3042453 0.3042453 0.3376789 0.3376789 :EIG00036: 0.3431267 0.3925556 0.4131918 0.4131918 0.4140271 :EIG00041: 0.4140271 0.4902074 0.5278653 0.5293636 0.5559383 :EIG00046: 0.5559383 0.5703584 0.6799598 0.7543383 0.7543383 :EIG00051: 0.7581889 0.7835664 0.8345436 0.8349015 0.8365519 :EIG00056: 0.8483989 0.8483989 0.8573718 0.8573718 0.8592077 :EIG00061: 0.8624520 0.8671153 0.8671153 0.8744918 0.8830416 :EIG00066: 0.8830416 0.9004647 0.9363148 0.9634301 0.9931904 :EIG00071: 1.0109656 1.0595525 1.0801000 1.0869694 1.0869694 :EIG00076: 1.1078262 1.1078262 1.1831135 1.2508785 1.2508785 :EIG00081: 1.2674925 1.3574056 1.4378522 1.4617514 1.4617514 :EIG00086: 1.5265102 1.5313284 1.5703326 1.5762925 1.5762925 :EIG00091: 1.6789085 1.6789085 1.6922738 1.7607901 1.8687848 :EIG00096: 1.9084293 1.9084293 1.9482598 1.9675755 1.9675755 :EIG00101: 1.9687305 1.9910511 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369684 0.421823 2.00000000 :BAN00039: 39 0.378357 0.439737 2.00000000 :BAN00040: 40 0.401627 0.441444 2.00000000 :BAN00041: 41 0.414027 0.458394 2.00000000 :BAN00042: 42 0.440680 0.494606 2.00000000 :BAN00043: 43 0.451449 0.527868 2.00000000 :BAN00044: 44 0.460430 0.546947 1.98150784 :BAN00045: 45 0.494581 0.557483 1.93382905 :BAN00046: 46 0.496645 0.557483 1.90541164 :BAN00047: 47 0.514710 0.657813 0.09570009 :BAN00048: 48 0.518018 0.681877 0.08355137 :BAN00049: 49 0.593612 0.754338 0.00000000 :BAN00050: 50 0.594077 0.754338 0.00000000 :BAN00051: 51 0.743855 0.835645 0.00000000 :BAN00052: 52 0.783566 0.836957 0.00000000 :BAN00053: 53 0.822392 0.842325 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2984 1.2768 1.1689 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.026013 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.779137 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211120 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498003 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826018864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242977450 Ry :2S 001: 2S -59.166504340 Ry :2PP001: 2P* -50.868784501 Ry :2P 001: 2P -49.951356115 Ry :3S 001: 3S -5.836018155 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.846 0.000 0.000 -581.846 :1S 002: 1S -860.072681672 Ry :2S 002: 2S -108.205046191 Ry :2PP002: 2P* -96.561609469 Ry :2P 002: 2P -93.874324009 Ry :3S 002: 3S -12.961870059 Ry :3PP002: 3P* -9.050828488 Ry :3P 002: 3P -8.681777100 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544973986 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.314 0.000 0.000 -765.314 :1S 004: 1S -2844.675369657 Ry :2S 004: 2S -451.659533990 Ry :2PP004: 2P* -425.873842915 Ry :2P 004: 2P -395.508489789 Ry :3S 004: 3S -95.664327803 Ry :3PP004: 3P* -84.798371294 Ry :3P 004: 3P -78.879882505 Ry :3DD004: 3D* -59.858053299 Ry :3D 004: 3D -58.591893522 Ry :4S 004: 4S -18.370190776 Ry :4PP004: 4P* -14.373381412 Ry :4P 004: 4P -13.115618727 Ry :4DD004: 4D* -6.567200738 Ry :4D 004: 4D -6.349085623 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865779 0.000000 14883.119499 14888.985278 :RTO002: 2 39.249499 0.000000 34991.570960 35030.820460 :RTO003: 3 15.200791 0.000000 304.050012 319.250804 :RTO004: 4 321.199849 0.000000 350518.815506 350840.015356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000683 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000958 :DIS : CHARGE DISTANCE ( 0.0010836 for atom 1 spin 1) 0.0003680 :BIG check (qbig,qrms,qtot) 0.361D-03 0.393D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10754 DISTAN 0.0002187 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004471 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0188 Expected 0.1935 Next 0.1919 All 1.0291 :INFO : Bounds 0.489D-01 0.200D+00 0.521D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 5.655 RED 1.019 PRED 0.194 NEXT 0.192 :INFO : DMIXM and Projections 0.489D-01 0.192D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.234D-03 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.932D-03 |PRATT|= 0.946D-03 ANGLE= 148.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213615 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.582 0.000 0.000 159.582 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.197 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.582 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.582000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.197000000 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 = 0.55091E+00 :EFG001: EFG = 0.80258 *10**21 V / m**2 V20 TOT/SRF= 0.69506 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40129 0.00000 0.00000 -0.40129 0.00000 0.00000 0.00000 -0.40129 0.00000 0.00000 -0.40129 0.00000 0.00000 0.00000 0.80258 0.00000 0.00000 0.80258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85031 *10**21 V / m**2 V20 TOT/SRF= -1.60242 -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 0.92515 0.00000 0.00000 0.92515 0.00000 0.00000 0.00000 0.92515 0.00000 0.00000 0.92515 0.00000 0.00000 0.00000 -1.85031 0.00000 0.00000 -1.85031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90166E-01 :EFG004: EFG = 3.50327 *10**21 V / m**2 V20 TOT/SRF= 3.03392 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75163 0.00000 0.00000 -1.75163 0.00000 0.00000 0.00000 -1.75163 0.00000 0.00000 -1.75163 0.00000 0.00000 0.00000 3.50327 0.00000 0.00000 3.50327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.574 0.000 0.000 741.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.849 0.000 0.000 886.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654829E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215221E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215221E-02 :DEN : DENSITY INTEGRALS = -19163.463737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05132 -0.29096 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472139 -3.3472139 -3.3431116 -3.3431116 -3.3372627 :EIG00006: -3.3363913 -1.9686790 -1.9684366 -1.9678818 -1.9678818 :EIG00011: -1.9678245 -1.9678245 -1.9676854 -1.9676654 -1.9668509 :EIG00016: -1.9668052 -1.7311188 -1.7144515 -0.7939851 -0.6958621 :EIG00021: -0.5449001 -0.5449001 -0.5185170 -0.5098417 -0.5098417 :EIG00026: -0.4254556 -0.2544637 -0.1729223 0.2470142 0.2825239 :EIG00031: 0.2864656 0.3042410 0.3042410 0.3376837 0.3376837 :EIG00036: 0.3431216 0.3925453 0.4131963 0.4131963 0.4140238 :EIG00041: 0.4140238 0.4902183 0.5278522 0.5293733 0.5559435 :EIG00046: 0.5559435 0.5703456 0.6799609 0.7543440 0.7543440 :EIG00051: 0.7581884 0.7835635 0.8345380 0.8348961 0.8365522 :EIG00056: 0.8483938 0.8483938 0.8573670 0.8573670 0.8592028 :EIG00061: 0.8624483 0.8671101 0.8671101 0.8744874 0.8830364 :EIG00066: 0.8830364 0.9004613 0.9363119 0.9634275 0.9931890 :EIG00071: 1.0109620 1.0595526 1.0801000 1.0869672 1.0869672 :EIG00076: 1.1078232 1.1078232 1.1831130 1.2508781 1.2508781 :EIG00081: 1.2674920 1.3574028 1.4378547 1.4617509 1.4617509 :EIG00086: 1.5265090 1.5313281 1.5703341 1.5762916 1.5762916 :EIG00091: 1.6789081 1.6789081 1.6922751 1.7607881 1.8687846 :EIG00096: 1.9084282 1.9084282 1.9482583 1.9675760 1.9675760 :EIG00101: 1.9687289 1.9910469 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369684 0.421818 2.00000000 :BAN00039: 39 0.378353 0.439742 2.00000000 :BAN00040: 40 0.401623 0.441449 2.00000000 :BAN00041: 41 0.414024 0.458391 2.00000000 :BAN00042: 42 0.440682 0.494617 2.00000000 :BAN00043: 43 0.451454 0.527855 2.00000000 :BAN00044: 44 0.460432 0.546955 1.98149664 :BAN00045: 45 0.494575 0.557488 1.93385771 :BAN00046: 46 0.496647 0.557488 1.90534705 :BAN00047: 47 0.514702 0.657815 0.09571935 :BAN00048: 48 0.518018 0.681878 0.08357925 :BAN00049: 49 0.593609 0.754344 0.00000000 :BAN00050: 50 0.594075 0.754344 0.00000000 :BAN00051: 51 0.743860 0.835640 0.00000000 :BAN00052: 52 0.783563 0.836951 0.00000000 :BAN00053: 53 0.822388 0.842320 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2983 1.2769 1.1689 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.036419 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.778556 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421277 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211103 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499172 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498215 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825683065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242999870 Ry :2S 001: 2S -59.166514470 Ry :2PP001: 2P* -50.868796253 Ry :2P 001: 2P -49.951367723 Ry :3S 001: 3S -5.836017448 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.927 0.000 0.000 -581.927 :1S 002: 1S -860.072651862 Ry :2S 002: 2S -108.205018250 Ry :2PP002: 2P* -96.561581155 Ry :2P 002: 2P -93.874295745 Ry :3S 002: 3S -12.961848797 Ry :3PP002: 3P* -9.050807347 Ry :3P 002: 3P -8.681756115 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544977603 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.639 0.000 0.000 -765.639 :1S 004: 1S -2844.675372824 Ry :2S 004: 2S -451.659537179 Ry :2PP004: 2P* -425.873846062 Ry :2P 004: 2P -395.508492948 Ry :3S 004: 3S -95.664331609 Ry :3PP004: 3P* -84.798375071 Ry :3P 004: 3P -78.879886314 Ry :3DD004: 3D* -59.858057009 Ry :3D 004: 3D -58.591897243 Ry :4S 004: 4S -18.370195482 Ry :4PP004: 4P* -14.373386176 Ry :4P 004: 4P -13.115623567 Ry :4DD004: 4D* -6.567205694 Ry :4D 004: 4D -6.349090600 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865798 0.000000 14883.119831 14888.985629 :RTO002: 2 39.249223 0.000000 34991.570730 35030.819954 :RTO003: 3 15.200790 0.000000 304.050011 319.250801 :RTO004: 4 321.199938 0.000000 350518.815470 350840.015407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212775 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213615 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000669 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001111 :DIS : CHARGE DISTANCE ( 0.0011125 for atom 1 spin 1) 0.0003890 :BIG check (qbig,qrms,qtot) 0.371D-03 0.407D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10767 DISTAN 0.0002301 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004728 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 1.0548 Expected 0.1919 Next 0.2284 All 1.0573 :INFO : Bounds 0.462D-01 0.200D+00 0.438D+00 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 5.459 RED 1.055 PRED 0.192 NEXT 0.228 :INFO : DMIXM and Projections 0.462D-01 0.228D+00 :DIRP : |BROYD|= 0.952D-03 |PRATT|= 0.225D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.322D-02 |PRATT|= 0.944D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482066 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.647 0.000 0.000 159.647 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.210 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.647 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.210000000 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 = 0.55091E+00 :EFG001: EFG = 0.82182 *10**21 V / m**2 V20 TOT/SRF= 0.71172 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41091 0.00000 0.00000 -0.41091 0.00000 0.00000 0.00000 -0.41091 0.00000 0.00000 -0.41091 0.00000 0.00000 0.00000 0.82182 0.00000 0.00000 0.82182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84231 *10**21 V / m**2 V20 TOT/SRF= -1.59548 -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 0.92115 0.00000 0.00000 0.92115 0.00000 0.00000 0.00000 0.92115 0.00000 0.00000 0.92115 0.00000 0.00000 0.00000 -1.84231 0.00000 0.00000 -1.84231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07965 *10**21 V / m**2 V20 TOT/SRF= 0.93501 -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 -0.53983 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 = 0.90188E-01 :EFG004: EFG = 3.50400 *10**21 V / m**2 V20 TOT/SRF= 3.03456 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75200 0.00000 0.00000 -1.75200 0.00000 0.00000 0.00000 -1.75200 0.00000 0.00000 -1.75200 0.00000 0.00000 0.00000 3.50400 0.00000 0.00000 3.50400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.339 0.000 0.000 741.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.087 0.000 0.000 886.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654876E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654876E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215208E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215208E-02 :DEN : DENSITY INTEGRALS = -19163.460566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05132 -0.29094 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63481 v5,v5c,v5x 0.33449 0.96931 -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)= -1.9750 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: -3.3471964 -3.3471964 -3.3430939 -3.3430939 -3.3373336 :EIG00006: -3.3364622 -1.9687703 -1.9685279 -1.9679754 -1.9679754 :EIG00011: -1.9679182 -1.9679182 -1.9677768 -1.9677568 -1.9669453 :EIG00016: -1.9668997 -1.7310962 -1.7144293 -0.7939585 -0.6958322 :EIG00021: -0.5448780 -0.5448780 -0.5184966 -0.5098201 -0.5098201 :EIG00026: -0.4254358 -0.2544875 -0.1729546 0.2470283 0.2824980 :EIG00031: 0.2864907 0.3042663 0.3042663 0.3376611 0.3376611 :EIG00036: 0.3431324 0.3925618 0.4131718 0.4131718 0.4140463 :EIG00041: 0.4140463 0.4901793 0.5278782 0.5293380 0.5559188 :EIG00046: 0.5559188 0.5703690 0.6799547 0.7543184 0.7543184 :EIG00051: 0.7581899 0.7835747 0.8345476 0.8349212 0.8365481 :EIG00056: 0.8484164 0.8484164 0.8573876 0.8573876 0.8592239 :EIG00061: 0.8624645 0.8671321 0.8671321 0.8745070 0.8830592 :EIG00066: 0.8830592 0.9004773 0.9363253 0.9634409 0.9931959 :EIG00071: 1.0109794 1.0595505 1.0801000 1.0869719 1.0869719 :EIG00076: 1.1078344 1.1078344 1.1831146 1.2508789 1.2508789 :EIG00081: 1.2674964 1.3574070 1.4378382 1.4617509 1.4617509 :EIG00086: 1.5265020 1.5313313 1.5703197 1.5762909 1.5762909 :EIG00091: 1.6789119 1.6789119 1.6922686 1.7607893 1.8687847 :EIG00096: 1.9084289 1.9084289 1.9482611 1.9675718 1.9675718 :EIG00101: 1.9687351 1.9910618 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369677 0.421844 2.00000000 :BAN00039: 39 0.378366 0.439718 2.00000000 :BAN00040: 40 0.401648 0.441426 2.00000000 :BAN00041: 41 0.414046 0.458390 2.00000000 :BAN00042: 42 0.440667 0.494577 2.00000000 :BAN00043: 43 0.451431 0.527881 2.00000000 :BAN00044: 44 0.460420 0.546924 1.98152915 :BAN00045: 45 0.494581 0.557464 1.93388168 :BAN00046: 46 0.496630 0.557464 1.90543921 :BAN00047: 47 0.514715 0.657801 0.09566806 :BAN00048: 48 0.518008 0.681872 0.08350149 :BAN00049: 49 0.593604 0.754318 0.00000000 :BAN00050: 50 0.594070 0.754318 0.00000000 :BAN00051: 51 0.743836 0.835660 0.00000000 :BAN00052: 52 0.783575 0.836975 0.00000000 :BAN00053: 53 0.822403 0.842342 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2985 1.2766 1.1688 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.007692 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5398 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5905 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.780244 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421236 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211188 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499136 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.497521 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827416270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242932015 Ry :2S 001: 2S -59.166485964 Ry :2PP001: 2P* -50.868762503 Ry :2P 001: 2P -49.951334443 Ry :3S 001: 3S -5.836029313 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.866 0.000 0.000 -581.866 :1S 002: 1S -860.072794401 Ry :2S 002: 2S -108.205146558 Ry :2PP002: 2P* -96.561711937 Ry :2P 002: 2P -93.874426197 Ry :3S 002: 3S -12.961945566 Ry :3PP002: 3P* -9.050903624 Ry :3P 002: 3P -8.681851725 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544944831 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.974 0.000 0.000 -764.974 :1S 004: 1S -2844.675356787 Ry :2S 004: 2S -451.659519876 Ry :2PP004: 2P* -425.873829044 Ry :2P 004: 2P -395.508475829 Ry :3S 004: 3S -95.664311703 Ry :3PP004: 3P* -84.798355293 Ry :3P 004: 3P -78.879866404 Ry :3DD004: 3D* -59.858037460 Ry :3D 004: 3D -58.591877648 Ry :4S 004: 4S -18.370172994 Ry :4PP004: 4P* -14.373363636 Ry :4P 004: 4P -13.115600931 Ry :4DD004: 4D* -6.567182947 Ry :4D 004: 4D -6.349067827 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865774 0.000000 14883.118920 14888.984693 :RTO002: 2 39.250433 0.000000 34991.571797 35030.822230 :RTO003: 3 15.200755 0.000000 304.050011 319.250767 :RTO004: 4 321.199648 0.000000 350518.816023 350840.015671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009978 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000967 :DIS : CHARGE DISTANCE ( 0.0009978 for atom 1 spin 1) 0.0003337 :BIG check (qbig,qrms,qtot) 0.333D-03 0.360D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10807 DISTAN 0.0002002 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003870 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.8446 Expected 0.2284 Next 0.1746 All 0.8213 :INFO : Bounds 0.563D-01 0.200D+00 0.573D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 5.250 RED 0.845 PRED 0.228 NEXT 0.175 :INFO : DMIXM and Projections 0.563D-01 0.175D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.229D-03 ANGLE= 92.2 DEGREES :DIRB : |BROYD|= 0.344D-02 |PRATT|= 0.942D-03 ANGLE= 135.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.473 0.000 0.000 159.473 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.113 0.000 0.000 121.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.473 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.113 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.473000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.113000000 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 = 0.55093E+00 :EFG001: EFG = 0.81678 *10**21 V / m**2 V20 TOT/SRF= 0.70735 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40839 0.00000 0.00000 -0.40839 0.00000 0.00000 0.00000 -0.40839 0.00000 0.00000 -0.40839 0.00000 0.00000 0.00000 0.81678 0.00000 0.00000 0.81678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.85358 *10**21 V / m**2 V20 TOT/SRF= -1.60525 -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 0.92679 0.00000 0.00000 0.92679 0.00000 0.00000 0.00000 0.92679 0.00000 0.00000 0.92679 0.00000 0.00000 0.00000 -1.85358 0.00000 0.00000 -1.85358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.07939 *10**21 V / m**2 V20 TOT/SRF= 0.93478 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90155E-01 :EFG004: EFG = 3.50750 *10**21 V / m**2 V20 TOT/SRF= 3.03759 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75375 0.00000 0.00000 -1.75375 0.00000 0.00000 0.00000 -1.75375 0.00000 0.00000 -1.75375 0.00000 0.00000 0.00000 3.50750 0.00000 0.00000 3.50750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 886.774 0.000 0.000 886.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556381E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654448E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654448E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215020E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215020E-02 :DEN : DENSITY INTEGRALS = -19163.465037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19845 -0.83430 v5,v5c,v5x -1.05129 -0.29093 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3471838 -3.3471838 -3.3430814 -3.3430814 -3.3372844 :EIG00006: -3.3364131 -1.9686369 -1.9683945 -1.9678409 -1.9678409 :EIG00011: -1.9677836 -1.9677836 -1.9676431 -1.9676232 -1.9668102 :EIG00016: -1.9667646 -1.7311323 -1.7144646 -0.7940055 -0.6958869 :EIG00021: -0.5449135 -0.5449135 -0.5185289 -0.5098542 -0.5098542 :EIG00026: -0.4254688 -0.2544443 -0.1729015 0.2470089 0.2825349 :EIG00031: 0.2864459 0.3042214 0.3042214 0.3376925 0.3376925 :EIG00036: 0.3431351 0.3925799 0.4132111 0.4132111 0.4140036 :EIG00041: 0.4140036 0.4902150 0.5278879 0.5293719 0.5559522 :EIG00046: 0.5559522 0.5703826 0.6799654 0.7543524 0.7543524 :EIG00051: 0.7581847 0.7835577 0.8345573 0.8348784 0.8365574 :EIG00056: 0.8483788 0.8483788 0.8573537 0.8573537 0.8591894 :EIG00061: 0.8624380 0.8670962 0.8670962 0.8744735 0.8830212 :EIG00066: 0.8830212 0.9004509 0.9363007 0.9634175 0.9931820 :EIG00071: 1.0109496 1.0595541 1.0800978 1.0869716 1.0869716 :EIG00076: 1.1078196 1.1078196 1.1831105 1.2508790 1.2508790 :EIG00081: 1.2674855 1.3574118 1.4378677 1.4617544 1.4617544 :EIG00086: 1.5265289 1.5313240 1.5703506 1.5762979 1.5762979 :EIG00091: 1.6789032 1.6789032 1.6922827 1.7607957 1.8687855 :EIG00096: 1.9084337 1.9084337 1.9482584 1.9675797 1.9675797 :EIG00101: 1.9687277 1.9910442 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369695 0.421800 2.00000000 :BAN00039: 39 0.378354 0.439749 2.00000000 :BAN00040: 40 0.401604 0.441457 2.00000000 :BAN00041: 41 0.414004 0.458414 2.00000000 :BAN00042: 42 0.440694 0.494613 2.00000000 :BAN00043: 43 0.451461 0.527891 2.00000000 :BAN00044: 44 0.460440 0.546955 1.98151512 :BAN00045: 45 0.494600 0.557496 1.93385988 :BAN00046: 46 0.496660 0.557496 1.90539363 :BAN00047: 47 0.514728 0.657825 0.09569212 :BAN00048: 48 0.518033 0.681885 0.08353924 :BAN00049: 49 0.593629 0.754352 0.00000000 :BAN00050: 50 0.594095 0.754352 0.00000000 :BAN00051: 51 0.743867 0.835626 0.00000000 :BAN00052: 52 0.783558 0.836936 0.00000000 :BAN00053: 53 0.822379 0.842305 0.00000000 Energy to separate low and high energystates: 0.16781 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04060 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2984 1.2767 1.1688 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3041 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3811 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.020272 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.779024 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210988 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499182 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498136 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.824802482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242991511 Ry :2S 001: 2S -59.166508206 Ry :2PP001: 2P* -50.868789768 Ry :2P 001: 2P -49.951361254 Ry :3S 001: 3S -5.836005218 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.653 0.000 0.000 -581.653 :1S 002: 1S -860.072582363 Ry :2S 002: 2S -108.204959237 Ry :2PP002: 2P* -96.561520433 Ry :2P 002: 2P -93.874235250 Ry :3S 002: 3S -12.961805854 Ry :3PP002: 3P* -9.050764568 Ry :3P 002: 3P -8.681713616 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545009412 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.454 0.000 0.000 -765.454 :1S 004: 1S -2844.675387203 Ry :2S 004: 2S -451.659553387 Ry :2PP004: 2P* -425.873861984 Ry :2P 004: 2P -395.508508978 Ry :3S 004: 3S -95.664349505 Ry :3PP004: 3P* -84.798392880 Ry :3P 004: 3P -78.879904196 Ry :3DD004: 3D* -59.858074718 Ry :3D 004: 3D -58.591914979 Ry :4S 004: 4S -18.370213258 Ry :4PP004: 4P* -14.373403759 Ry :4P 004: 4P -13.115640948 Ry :4DD004: 4D* -6.567222641 Ry :4D 004: 4D -6.349107483 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865733 0.000000 14883.119671 14888.985404 :RTO002: 2 39.248749 0.000000 34991.570204 35030.818954 :RTO003: 3 15.200839 0.000000 304.050015 319.250854 :RTO004: 4 321.200127 0.000000 350518.815161 350840.015288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213193 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000945 :DIS : CHARGE DISTANCE ( 0.0011195 for atom 1 spin 1) 0.0003825 :BIG check (qbig,qrms,qtot) 0.373D-03 0.411D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0002285 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004587 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 1.1636 Expected 0.1746 Next 0.1272 All 1.1829 :INFO : Bounds 0.476D-01 0.200D+00 0.786D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 5.081 RED 1.164 PRED 0.175 NEXT 0.127 :INFO : DMIXM and Projections 0.476D-01 0.127D+00 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.214D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.731D-03 |PRATT|= 0.940D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213427 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.527 0.000 0.000 159.527 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.320 0.000 0.000 121.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.527 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.320000000 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 = 0.55092E+00 :EFG001: EFG = 0.81584 *10**21 V / m**2 V20 TOT/SRF= 0.70654 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40792 0.00000 0.00000 -0.40792 0.00000 0.00000 0.00000 -0.40792 0.00000 0.00000 -0.40792 0.00000 0.00000 0.00000 0.81584 0.00000 0.00000 0.81584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85223 *10**21 V / m**2 V20 TOT/SRF= -1.60408 -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 0.92612 0.00000 0.00000 0.92612 0.00000 0.00000 0.00000 0.92612 0.00000 0.00000 0.92612 0.00000 0.00000 0.00000 -1.85223 0.00000 0.00000 -1.85223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93463 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90159E-01 :EFG004: EFG = 3.50747 *10**21 V / m**2 V20 TOT/SRF= 3.03755 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75373 0.00000 0.00000 -1.75373 0.00000 0.00000 0.00000 -1.75373 0.00000 0.00000 -1.75373 0.00000 0.00000 0.00000 3.50747 0.00000 0.00000 3.50747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.467 0.000 0.000 741.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.228 0.000 0.000 886.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654433E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214878E-02 :DEN : DENSITY INTEGRALS = -19163.464375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19846 -0.83429 v5,v5c,v5x -1.05129 -0.29094 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -1.9750 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: -3.3471961 -3.3471961 -3.3430937 -3.3430937 -3.3372906 :EIG00006: -3.3364192 -1.9686636 -1.9684212 -1.9678679 -1.9678679 :EIG00011: -1.9678106 -1.9678106 -1.9676698 -1.9676498 -1.9668375 :EIG00016: -1.9667918 -1.7311213 -1.7144534 -0.7940029 -0.6958864 :EIG00021: -0.5449043 -0.5449043 -0.5185207 -0.5098447 -0.5098447 :EIG00026: -0.4254639 -0.2544585 -0.1729165 0.2470057 0.2825238 :EIG00031: 0.2864475 0.3042228 0.3042228 0.3376812 0.3376812 :EIG00036: 0.3431258 0.3925649 0.4131978 0.4131978 0.4140034 :EIG00041: 0.4140034 0.4902056 0.5278742 0.5293633 0.5559411 :EIG00046: 0.5559411 0.5703681 0.6799589 0.7543427 0.7543427 :EIG00051: 0.7581856 0.7835625 0.8345469 0.8348924 0.8365513 :EIG00056: 0.8483928 0.8483928 0.8573662 0.8573662 0.8592027 :EIG00061: 0.8624475 0.8671102 0.8671102 0.8744860 0.8830359 :EIG00066: 0.8830359 0.9004561 0.9363092 0.9634214 0.9931850 :EIG00071: 1.0109562 1.0595491 1.0800953 1.0869674 1.0869674 :EIG00076: 1.1078199 1.1078199 1.1831073 1.2508750 1.2508750 :EIG00081: 1.2674838 1.3574062 1.4378584 1.4617492 1.4617492 :EIG00086: 1.5265169 1.5313221 1.5703392 1.5762906 1.5762906 :EIG00091: 1.6788998 1.6788998 1.6922723 1.7607904 1.8687801 :EIG00096: 1.9084272 1.9084272 1.9482563 1.9675734 1.9675734 :EIG00101: 1.9687250 1.9910431 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369685 0.421800 2.00000000 :BAN00039: 39 0.378348 0.439739 2.00000000 :BAN00040: 40 0.401604 0.441446 2.00000000 :BAN00041: 41 0.414003 0.458400 2.00000000 :BAN00042: 42 0.440682 0.494604 2.00000000 :BAN00043: 43 0.451451 0.527877 2.00000000 :BAN00044: 44 0.460431 0.546946 1.98151302 :BAN00045: 45 0.494587 0.557485 1.93386289 :BAN00046: 46 0.496648 0.557485 1.90538906 :BAN00047: 47 0.514716 0.657816 0.09569331 :BAN00048: 48 0.518022 0.681877 0.08354173 :BAN00049: 49 0.593617 0.754343 0.00000000 :BAN00050: 50 0.594083 0.754343 0.00000000 :BAN00051: 51 0.743859 0.835638 0.00000000 :BAN00052: 52 0.783562 0.836949 0.00000000 :BAN00053: 53 0.822388 0.842318 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2984 1.2767 1.1688 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.021959 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3957 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.778934 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211064 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499150 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498090 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825649338 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242972443 Ry :2S 001: 2S -59.166505611 Ry :2PP001: 2P* -50.868785122 Ry :2P 001: 2P -49.951356789 Ry :3S 001: 3S -5.836015237 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.818 0.000 0.000 -581.818 :1S 002: 1S -860.072623798 Ry :2S 002: 2S -108.204997759 Ry :2PP002: 2P* -96.561559584 Ry :2P 002: 2P -93.874274319 Ry :3S 002: 3S -12.961833586 Ry :3PP002: 3P* -9.050792179 Ry :3P 002: 3P -8.681741011 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545015155 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.968 0.000 0.000 -764.968 :1S 004: 1S -2844.675378234 Ry :2S 004: 2S -451.659542534 Ry :2PP004: 2P* -425.873851592 Ry :2P 004: 2P -395.508498428 Ry :3S 004: 3S -95.664334619 Ry :3PP004: 3P* -84.798378185 Ry :3P 004: 3P -78.879889321 Ry :3DD004: 3D* -59.858060376 Ry :3D 004: 3D -58.591900569 Ry :4S 004: 4S -18.370196136 Ry :4PP004: 4P* -14.373386690 Ry :4P 004: 4P -13.115623894 Ry :4DD004: 4D* -6.567205832 Ry :4D 004: 4D -6.349090697 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865775 0.000000 14883.119244 14888.985018 :RTO002: 2 39.248992 0.000000 34991.570615 35030.819607 :RTO003: 3 15.200861 0.000000 304.050023 319.250885 :RTO004: 4 321.199454 0.000000 350518.814378 350840.013832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213294 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213427 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002833 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000546 :DIS : CHARGE DISTANCE ( 0.0010928 for atom 1 spin 1) 0.0003610 :BIG check (qbig,qrms,qtot) 0.364D-03 0.400D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10647 DISTAN 0.0002193 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004496 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9699 Expected 0.1272 Next 0.1358 All 0.9792 :INFO : Bounds 0.486D-01 0.200D+00 0.736D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.925 RED 0.970 PRED 0.127 NEXT 0.136 :INFO : DMIXM and Projections 0.486D-01 0.136D+00 :DIRP : |BROYD|= 0.702D-03 |PRATT|= 0.203D-03 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.938D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213413 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.649 0.000 0.000 159.649 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.260 0.000 0.000 121.260 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.649 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.260 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.260000000 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 = 0.55092E+00 :EFG001: EFG = 0.82501 *10**21 V / m**2 V20 TOT/SRF= 0.71448 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41250 0.00000 0.00000 -0.41250 0.00000 0.00000 0.00000 -0.41250 0.00000 0.00000 -0.41250 0.00000 0.00000 0.00000 0.82501 0.00000 0.00000 0.82501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84623 *10**21 V / m**2 V20 TOT/SRF= -1.59888 -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 0.92311 0.00000 0.00000 0.92311 0.00000 0.00000 0.00000 0.92311 0.00000 0.00000 0.92311 0.00000 0.00000 0.00000 -1.84623 0.00000 0.00000 -1.84623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.07927 *10**21 V / m**2 V20 TOT/SRF= 0.93467 -0.09370 V22 TOT/SRF= 0.00000 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 1.07927 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 = 0.90157E-01 :EFG004: EFG = 3.50678 *10**21 V / m**2 V20 TOT/SRF= 3.03696 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75339 0.00000 0.00000 -1.75339 0.00000 0.00000 0.00000 -1.75339 0.00000 0.00000 -1.75339 0.00000 0.00000 0.00000 3.50678 0.00000 0.00000 3.50678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.709 0.000 0.000 741.709 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.064 0.000 0.000 886.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654538E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654538E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214751E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214751E-02 :DEN : DENSITY INTEGRALS = -19163.463200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83429 v5,v5c,v5x -1.05127 -0.29092 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96929 -0.63481 v5,v5c,v5x 0.33447 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)= -1.9750 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: -3.3471906 -3.3471906 -3.3430882 -3.3430882 -3.3373259 :EIG00006: -3.3364545 -1.9686866 -1.9684443 -1.9678922 -1.9678922 :EIG00011: -1.9678350 -1.9678350 -1.9676928 -1.9676729 -1.9668623 :EIG00016: -1.9668167 -1.7311174 -1.7144490 -0.7940133 -0.6959021 :EIG00021: -0.5449027 -0.5449027 -0.5185184 -0.5098422 -0.5098422 :EIG00026: -0.4254668 -0.2544676 -0.1729274 0.2469966 0.2825121 :EIG00031: 0.2864350 0.3042115 0.3042115 0.3376672 0.3376672 :EIG00036: 0.3431235 0.3925695 0.4131858 0.4131858 0.4139891 :EIG00041: 0.4139891 0.4901838 0.5278842 0.5293440 0.5559272 :EIG00046: 0.5559272 0.5703748 0.6799509 0.7543301 0.7543301 :EIG00051: 0.7581809 0.7835623 0.8345502 0.8348970 0.8365454 :EIG00056: 0.8483988 0.8483988 0.8573719 0.8573719 0.8592091 :EIG00061: 0.8624525 0.8671168 0.8671168 0.8744903 0.8830421 :EIG00066: 0.8830421 0.9004552 0.9363103 0.9634189 0.9931815 :EIG00071: 1.0109552 1.0595409 1.0800857 1.0869635 1.0869635 :EIG00076: 1.1078167 1.1078167 1.1830968 1.2508689 1.2508689 :EIG00081: 1.2674752 1.3574037 1.4378491 1.4617434 1.4617434 :EIG00086: 1.5265122 1.5313161 1.5703321 1.5762843 1.5762843 :EIG00091: 1.6788905 1.6788905 1.6922690 1.7607846 1.8687736 :EIG00096: 1.9084223 1.9084223 1.9482488 1.9675645 1.9675645 :EIG00101: 1.9687210 1.9910389 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369678 0.421788 2.00000000 :BAN00039: 39 0.378341 0.439724 2.00000000 :BAN00040: 40 0.401591 0.441432 2.00000000 :BAN00041: 41 0.413989 0.458397 2.00000000 :BAN00042: 42 0.440672 0.494581 2.00000000 :BAN00043: 43 0.451437 0.527887 2.00000000 :BAN00044: 44 0.460421 0.546928 1.98152796 :BAN00045: 45 0.494587 0.557471 1.93387271 :BAN00046: 46 0.496637 0.557471 1.90542992 :BAN00047: 47 0.514720 0.657806 0.09566675 :BAN00048: 48 0.518014 0.681870 0.08350265 :BAN00049: 49 0.593611 0.754330 0.00000000 :BAN00050: 50 0.594077 0.754330 0.00000000 :BAN00051: 51 0.743847 0.835641 0.00000000 :BAN00052: 52 0.783562 0.836954 0.00000000 :BAN00053: 53 0.822390 0.842323 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04058 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2985 1.2766 1.1688 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.008861 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5904 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.779452 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211013 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499113 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.497759 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826661721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242905197 Ry :2S 001: 2S -59.166479895 Ry :2PP001: 2P* -50.868754135 Ry :2P 001: 2P -49.951326270 Ry :3S 001: 3S -5.836023428 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.035 0.000 0.000 -582.035 :1S 002: 1S -860.072660100 Ry :2S 002: 2S -108.205030433 Ry :2PP002: 2P* -96.561592904 Ry :2P 002: 2P -93.874307554 Ry :3S 002: 3S -12.961858303 Ry :3PP002: 3P* -9.050816811 Ry :3P 002: 3P -8.681765492 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545043468 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.812 0.000 0.000 -764.812 :1S 004: 1S -2844.675384230 Ry :2S 004: 2S -451.659545440 Ry :2PP004: 2P* -425.873855204 Ry :2P 004: 2P -395.508501793 Ry :3S 004: 3S -95.664331398 Ry :3PP004: 3P* -84.798375262 Ry :3P 004: 3P -78.879886105 Ry :3DD004: 3D* -59.858057982 Ry :3D 004: 3D -58.591898068 Ry :4S 004: 4S -18.370188150 Ry :4PP004: 4P* -14.373378693 Ry :4P 004: 4P -13.115615806 Ry :4DD004: 4D* -6.567197796 Ry :4D 004: 4D -6.349082649 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865795 0.000000 14883.118340 14888.984136 :RTO002: 2 39.249203 0.000000 34991.570964 35030.820167 :RTO003: 3 15.200912 0.000000 304.050039 319.250951 :RTO004: 4 321.198752 0.000000 350518.813824 350840.012577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213644 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213413 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000445 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0009836 for atom 1 spin 1) 0.0003340 :BIG check (qbig,qrms,qtot) 0.328D-03 0.360D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10639 DISTAN 0.0001893 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003910 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.8665 Expected 0.1358 Next 0.3228 All 0.8694 :INFO : Bounds 0.559D-01 0.200D+00 0.310D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.784 RED 0.867 PRED 0.136 NEXT 0.323 :INFO : DMIXM and Projections 0.559D-01 0.323D+00 :DIRP : |BROYD|= 0.474D-02 |PRATT|= 0.196D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.937D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.674 0.000 0.000 159.674 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.252 0.000 0.000 121.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.674 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.252 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.252000000 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 = 0.55097E+00 :EFG001: EFG = 0.89661 *10**21 V / m**2 V20 TOT/SRF= 0.77648 -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 -0.44830 0.00000 0.00000 -0.44830 0.00000 0.00000 0.00000 -0.44830 0.00000 0.00000 -0.44830 0.00000 0.00000 0.00000 0.89661 0.00000 0.00000 0.89661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.79867 *10**21 V / m**2 V20 TOT/SRF= -1.55770 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89934 0.00000 0.00000 0.89934 0.00000 0.00000 0.00000 0.89934 0.00000 0.00000 0.89934 0.00000 0.00000 0.00000 -1.79867 0.00000 0.00000 -1.79867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63941E+00 :EFG003: EFG = 1.08070 *10**21 V / m**2 V20 TOT/SRF= 0.93591 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90148E-01 :EFG004: EFG = 3.50043 *10**21 V / m**2 V20 TOT/SRF= 3.03146 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75021 0.00000 0.00000 -1.75021 0.00000 0.00000 0.00000 -1.75021 0.00000 0.00000 -1.75021 0.00000 0.00000 0.00000 3.50043 0.00000 0.00000 3.50043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.392 0.000 0.000 742.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.434 0.000 0.000 886.434 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :DEN : DENSITY INTEGRALS = -19163.457172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19844 -0.29071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19844 -0.83427 v5,v5c,v5x -1.05115 -0.29071 -0.76045 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33446 0.96928 -0.63482 v5,v5c,v5x 0.33446 0.96928 -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)= -1.9750 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: -3.3471001 -3.3471001 -3.3429975 -3.3429975 -3.3375677 :EIG00006: -3.3366966 -1.9688066 -1.9685643 -1.9680214 -1.9680214 :EIG00011: -1.9679642 -1.9679642 -1.9678131 -1.9677932 -1.9669953 :EIG00016: -1.9669497 -1.7311138 -1.7144434 -0.7940561 -0.6959651 :EIG00021: -0.5449071 -0.5449071 -0.5185160 -0.5098429 -0.5098429 :EIG00026: -0.4254832 -0.2544954 -0.1729714 0.2469670 0.2824571 :EIG00031: 0.2863813 0.3041655 0.3041655 0.3376013 0.3376013 :EIG00036: 0.3431512 0.3926579 0.4131363 0.4131363 0.4139293 :EIG00041: 0.4139293 0.4900537 0.5280131 0.5292288 0.5558602 :EIG00046: 0.5558602 0.5704805 0.6799199 0.7542658 0.7542658 :EIG00051: 0.7581498 0.7835512 0.8346163 0.8348965 0.8365258 :EIG00056: 0.8484045 0.8484045 0.8573783 0.8573783 0.8592185 :EIG00061: 0.8624630 0.8671253 0.8671253 0.8744886 0.8830467 :EIG00066: 0.8830467 0.9004441 0.9362976 0.9634010 0.9931534 :EIG00071: 1.0109403 1.0595046 1.0800348 1.0869569 1.0869569 :EIG00076: 1.1078054 1.1078054 1.1830437 1.2508465 1.2508465 :EIG00081: 1.2674323 1.3574106 1.4378063 1.4617240 1.4617240 :EIG00086: 1.5265159 1.5312888 1.5703116 1.5762681 1.5762681 :EIG00091: 1.6788494 1.6788494 1.6922835 1.7607636 1.8687521 :EIG00096: 1.9084130 1.9084130 1.9482082 1.9675272 1.9675272 :EIG00101: 1.9687115 1.9910296 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369659 0.421739 2.00000000 :BAN00039: 39 0.378330 0.439655 2.00000000 :BAN00040: 40 0.401539 0.441370 2.00000000 :BAN00041: 41 0.413929 0.458416 2.00000000 :BAN00042: 42 0.440636 0.494448 2.00000000 :BAN00043: 43 0.451366 0.528016 2.00000000 :BAN00044: 44 0.460382 0.546821 1.98164845 :BAN00045: 45 0.494585 0.557406 1.93393968 :BAN00046: 46 0.496595 0.557406 1.90575688 :BAN00047: 47 0.514792 0.657771 0.09545985 :BAN00048: 48 0.517997 0.681844 0.08319513 :BAN00049: 49 0.593616 0.754266 0.00000000 :BAN00050: 50 0.594080 0.754266 0.00000000 :BAN00051: 51 0.743787 0.835640 0.00000000 :BAN00052: 52 0.783551 0.836955 0.00000000 :BAN00053: 53 0.822387 0.842322 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04053 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1928 0.0261 2.1184 4.3053 0.0000 1.2991 1.2754 1.1681 2.4502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1205 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.902696 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5398 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9678 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5905 0.3956 0.0566 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.784374 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421475 :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 -0.6979 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210541 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 0.3839 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 -1.7068 4.7715 -0.5226 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3279 0.3641 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.495071 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831145205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242399407 Ry :2S 001: 2S -59.166252007 Ry :2PP001: 2P* -50.868490459 Ry :2P 001: 2P -49.951065783 Ry :3S 001: 3S -5.836044201 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.075 0.000 0.000 -583.075 :1S 002: 1S -860.072846031 Ry :2S 002: 2S -108.205191734 Ry :2PP002: 2P* -96.561757970 Ry :2P 002: 2P -93.874472124 Ry :3S 002: 3S -12.961989255 Ry :3PP002: 3P* -9.050947385 Ry :3P 002: 3P -8.681895527 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545145243 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.136 0.000 0.000 -765.136 :1S 004: 1S -2844.675449569 Ry :2S 004: 2S -451.659595388 Ry :2PP004: 2P* -425.873908481 Ry :2P 004: 2P -395.508553897 Ry :3S 004: 3S -95.664352611 Ry :3PP004: 3P* -84.798397902 Ry :3P 004: 3P -78.879907300 Ry :3DD004: 3D* -59.858083078 Ry :3D 004: 3D -58.591922648 Ry :4S 004: 4S -18.370182681 Ry :4PP004: 4P* -14.373372900 Ry :4P 004: 4P -13.115609241 Ry :4DD004: 4D* -6.567190487 Ry :4D 004: 4D -6.349075136 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865831 0.000000 14883.112419 14888.978250 :RTO002: 2 39.250640 0.000000 34991.572371 35030.823010 :RTO003: 3 15.201058 0.000000 304.050088 319.251146 :RTO004: 4 321.196724 0.000000 350518.813963 350840.010688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214754 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001069 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001777 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002427 :DIS : CHARGE DISTANCE ( 0.0002427 for atom 4 spin 1) 0.0001908 :BIG check (qbig,qrms,qtot) 0.809D-04 0.140D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10792 DISTAN 0.0001691 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0001431 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.6828 Expected 0.3228 Next 0.7316 All 0.3978 :INFO : Bounds 0.112D+00 0.200D+00 0.137D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.356 RED 0.683 PRED 0.323 NEXT 0.732 :INFO : DMIXM and Projections 0.112D+00 0.732D+00 :DIRP : |BROYD|= 0.861D-03 |PRATT|= 0.319D-03 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.311D-02 |PRATT|= 0.743D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213628 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482084 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.317 0.000 0.000 159.317 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.298 0.000 0.000 121.298 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.317 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.298 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.298000000 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 = 0.55097E+00 :EFG001: EFG = 0.87554 *10**21 V / m**2 V20 TOT/SRF= 0.75824 -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 -0.43777 0.00000 0.00000 -0.43777 0.00000 0.00000 0.00000 -0.43777 0.00000 0.00000 -0.43777 0.00000 0.00000 0.00000 0.87554 0.00000 0.00000 0.87554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.80542 *10**21 V / m**2 V20 TOT/SRF= -1.56354 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90271 0.00000 0.00000 0.90271 0.00000 0.00000 0.00000 0.90271 0.00000 0.00000 0.90271 0.00000 0.00000 0.00000 -1.80542 0.00000 0.00000 -1.80542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63943E+00 :EFG003: EFG = 1.08057 *10**21 V / m**2 V20 TOT/SRF= 0.93580 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 1.08057 0.00000 0.00000 1.08057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90151E-01 :EFG004: EFG = 3.50137 *10**21 V / m**2 V20 TOT/SRF= 3.03228 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75069 0.00000 0.00000 -1.75069 0.00000 0.00000 0.00000 -1.75069 0.00000 0.00000 -1.75069 0.00000 0.00000 0.00000 3.50137 0.00000 0.00000 3.50137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.288 0.000 0.000 742.288 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 886.380 0.000 0.000 886.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569560E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214612E-02 :DEN : DENSITY INTEGRALS = -19163.461639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19845 -0.83428 v5,v5c,v5x -1.05119 -0.29076 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33447 0.96929 -0.63482 v5,v5c,v5x 0.33447 0.96929 -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)= -1.9750 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: -3.3471181 -3.3471181 -3.3430155 -3.3430155 -3.3374912 :EIG00006: -3.3366200 -1.9687443 -1.9685020 -1.9679575 -1.9679575 :EIG00011: -1.9679003 -1.9679003 -1.9677507 -1.9677308 -1.9669308 :EIG00016: -1.9668851 -1.7311211 -1.7144516 -0.7940363 -0.6959344 :EIG00021: -0.5449101 -0.5449101 -0.5185207 -0.5098477 -0.5098477 :EIG00026: -0.4254776 -0.2544786 -0.1729497 0.2469830 0.2824793 :EIG00031: 0.2864053 0.3041869 0.3041869 0.3376258 0.3376258 :EIG00036: 0.3431514 0.3926379 0.4131574 0.4131574 0.4139565 :EIG00041: 0.4139565 0.4900948 0.5279842 0.5292655 0.5558849 :EIG00046: 0.5558849 0.5704552 0.6799343 0.7542903 0.7542903 :EIG00051: 0.7581577 0.7835500 0.8346076 0.8348876 0.8365362 :EIG00056: 0.8483928 0.8483928 0.8573674 0.8573674 0.8592059 :EIG00061: 0.8624536 0.8671127 0.8671127 0.8744803 0.8830349 :EIG00066: 0.8830349 0.9004448 0.9362943 0.9634046 0.9931581 :EIG00071: 1.0109412 1.0595159 1.0800526 1.0869620 1.0869620 :EIG00076: 1.1078100 1.1078100 1.1830635 1.2508572 1.2508572 :EIG00081: 1.2674463 1.3574151 1.4378236 1.4617322 1.4617322 :EIG00086: 1.5265216 1.5312992 1.5703231 1.5762766 1.5762766 :EIG00091: 1.6788657 1.6788657 1.6922905 1.7607701 1.8687631 :EIG00096: 1.9084196 1.9084196 1.9482193 1.9675428 1.9675428 :EIG00101: 1.9687181 1.9910350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369672 0.421763 2.00000000 :BAN00039: 39 0.378342 0.439679 2.00000000 :BAN00040: 40 0.401563 0.441393 2.00000000 :BAN00041: 41 0.413957 0.458416 2.00000000 :BAN00042: 42 0.440652 0.494490 2.00000000 :BAN00043: 43 0.451391 0.527987 2.00000000 :BAN00044: 44 0.460401 0.546856 1.98161538 :BAN00045: 45 0.494578 0.557431 1.93392058 :BAN00046: 46 0.496612 0.557431 1.90566738 :BAN00047: 47 0.514778 0.657786 0.09551763 :BAN00048: 48 0.518007 0.681857 0.08327903 :BAN00049: 49 0.593620 0.754290 0.00000000 :BAN00050: 50 0.594085 0.754290 0.00000000 :BAN00051: 51 0.743809 0.835633 0.00000000 :BAN00052: 52 0.783550 0.836946 0.00000000 :BAN00053: 53 0.822382 0.842313 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1928 0.0261 2.1184 4.3053 0.0000 1.2989 1.2757 1.1683 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1205 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.932930 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5398 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5905 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.782980 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210697 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3279 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.495566 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828963645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1189074494 = 26.1670112723 sum_i Sigma_oo(i)*n(i)/2= 81.8764636999 *n/2= 81.8964176017 :EORB -0.70228110071 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242421951 Ry :2S 001: 2S -59.166251988 Ry :2PP001: 2P* -50.868493242 Ry :2P 001: 2P -49.951068317 Ry :3S 001: 3S -5.836030179 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.912 0.000 0.000 -582.912 :1S 002: 1S -860.072738257 Ry :2S 002: 2S -108.205096665 Ry :2PP002: 2P* -96.561660628 Ry :2P 002: 2P -93.874375083 Ry :3S 002: 3S -12.961923012 Ry :3PP002: 3P* -9.050881494 Ry :3P 002: 3P -8.681830202 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545087466 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.092 0.000 0.000 -765.092 :1S 004: 1S -2844.675445724 Ry :2S 004: 2S -451.659596500 Ry :2PP004: 2P* -425.873908503 Ry :2P 004: 2P -395.508554301 Ry :3S 004: 3S -95.664362841 Ry :3PP004: 3P* -84.798407690 Ry :3P 004: 3P -78.879917512 Ry :3DD004: 3D* -59.858092097 Ry :3D 004: 3D -58.591931823 Ry :4S 004: 4S -18.370198871 Ry :4PP004: 4P* -14.373389005 Ry :4P 004: 4P -13.115625357 Ry :4DD004: 4D* -6.567206274 Ry :4D 004: 4D -6.349090902 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865885 0.000000 14883.112775 14888.978659 :RTO002: 2 39.250028 0.000000 34991.571311 35030.821339 :RTO003: 3 15.200949 0.000000 304.050056 319.251005 :RTO004: 4 321.197989 0.000000 350518.814602 350840.012590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214022 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213628 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002549 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000911 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001631 :DIS : CHARGE DISTANCE ( 0.0002549 for atom 1 spin 1) 0.0001528 :BIG check (qbig,qrms,qtot) 0.850D-04 0.117D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10798 DISTAN 0.0001269 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0000826 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.6695 Expected 0.7316 Next 0.5164 All 0.6082 :INFO : Bounds 0.184D+00 0.200D+00 0.194D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.669 PRED 0.732 NEXT 0.516 :INFO : DMIXM and Projections 0.184D+00 0.516D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.359D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.731D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213547 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.376 0.000 0.000 159.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.288 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.288000000 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 = 0.55098E+00 :EFG001: EFG = 0.87465 *10**21 V / m**2 V20 TOT/SRF= 0.75747 -0.03452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43733 0.00000 0.00000 -0.43733 0.00000 0.00000 0.00000 -0.43733 0.00000 0.00000 -0.43733 0.00000 0.00000 0.00000 0.87465 0.00000 0.00000 0.87465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80714 *10**21 V / m**2 V20 TOT/SRF= -1.56503 -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 0.90357 0.00000 0.00000 0.90357 0.00000 0.00000 0.00000 0.90357 0.00000 0.00000 0.90357 0.00000 0.00000 0.00000 -1.80714 0.00000 0.00000 -1.80714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93613 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90165E-01 :EFG004: EFG = 3.50761 *10**21 V / m**2 V20 TOT/SRF= 3.03768 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75380 0.00000 0.00000 -1.75380 0.00000 0.00000 0.00000 -1.75380 0.00000 0.00000 -1.75380 0.00000 0.00000 0.00000 3.50761 0.00000 0.00000 3.50761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.110 0.000 0.000 742.110 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 884.720 0.000 0.000 884.720 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654776E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214285E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214285E-02 :DEN : DENSITY INTEGRALS = -19163.469210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19848 -0.83428 v5,v5c,v5x -1.05120 -0.29078 -0.76042 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63483 v5,v5c,v5x 0.33449 0.96932 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470989 -3.3470989 -3.3429963 -3.3429963 -3.3374549 :EIG00006: -3.3365837 -1.9687138 -1.9684714 -1.9679288 -1.9679288 :EIG00011: -1.9678715 -1.9678715 -1.9677198 -1.9676999 -1.9669027 :EIG00016: -1.9668570 -1.7311127 -1.7144442 -0.7940056 -0.6958939 :EIG00021: -0.5448989 -0.5448989 -0.5185121 -0.5098378 -0.5098378 :EIG00026: -0.4254610 -0.2544692 -0.1729405 0.2470085 0.2824921 :EIG00031: 0.2864395 0.3042176 0.3042176 0.3376413 0.3376413 :EIG00036: 0.3431683 0.3926484 0.4131699 0.4131699 0.4139913 :EIG00041: 0.4139913 0.4901126 0.5279970 0.5292821 0.5559026 :EIG00046: 0.5559026 0.5704686 0.6799478 0.7543059 0.7543059 :EIG00051: 0.7581691 0.7835573 0.8346196 0.8348951 0.8365478 :EIG00056: 0.8483972 0.8483972 0.8573720 0.8573720 0.8592091 :EIG00061: 0.8624572 0.8671176 0.8671176 0.8744874 0.8830407 :EIG00066: 0.8830407 0.9004536 0.9363007 0.9634148 0.9931658 :EIG00071: 1.0109513 1.0595248 1.0800726 1.0869736 1.0869736 :EIG00076: 1.1078225 1.1078225 1.1830886 1.2508698 1.2508698 :EIG00081: 1.2674585 1.3574328 1.4378395 1.4617413 1.4617413 :EIG00086: 1.5265337 1.5313112 1.5703315 1.5762877 1.5762877 :EIG00091: 1.6788822 1.6788822 1.6922969 1.7607812 1.8687747 :EIG00096: 1.9084285 1.9084285 1.9482334 1.9675587 1.9675587 :EIG00101: 1.9687294 1.9910527 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369688 0.421798 2.00000000 :BAN00039: 39 0.378365 0.439696 2.00000000 :BAN00040: 40 0.401598 0.441410 2.00000000 :BAN00041: 41 0.413991 0.458430 2.00000000 :BAN00042: 42 0.440668 0.494509 2.00000000 :BAN00043: 43 0.451409 0.528000 2.00000000 :BAN00044: 44 0.460417 0.546874 1.98161110 :BAN00045: 45 0.494594 0.557449 1.93391187 :BAN00046: 46 0.496630 0.557449 1.90565540 :BAN00047: 47 0.514789 0.657801 0.09552672 :BAN00048: 48 0.518023 0.681871 0.08329490 :BAN00049: 49 0.593638 0.754306 0.00000000 :BAN00050: 50 0.594103 0.754306 0.00000000 :BAN00051: 51 0.743823 0.835640 0.00000000 :BAN00052: 52 0.783557 0.836953 0.00000000 :BAN00053: 53 0.822389 0.842321 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2694 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.855177 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.816025 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211877 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499205 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508722 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824331963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242226352 Ry :2S 001: 2S -59.166141008 Ry :2PP001: 2P* -50.868371136 Ry :2P 001: 2P -49.950947198 Ry :3S 001: 3S -5.836003957 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.728 0.000 0.000 -582.728 :1S 002: 1S -860.072666587 Ry :2S 002: 2S -108.205041070 Ry :2PP002: 2P* -96.561602382 Ry :2P 002: 2P -93.874317186 Ry :3S 002: 3S -12.961891741 Ry :3PP002: 3P* -9.050850405 Ry :3P 002: 3P -8.681799501 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545021429 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 -2844.675417759 Ry :2S 004: 2S -451.659576442 Ry :2PP004: 2P* -425.873886919 Ry :2P 004: 2P -395.508533265 Ry :3S 004: 3S -95.664354486 Ry :3PP004: 3P* -84.798398752 Ry :3P 004: 3P -78.879909132 Ry :3DD004: 3D* -59.858082241 Ry :3D 004: 3D -58.591922170 Ry :4S 004: 4S -18.370197953 Ry :4PP004: 4P* -14.373387852 Ry :4P 004: 4P -13.115624079 Ry :4DD004: 4D* -6.567204476 Ry :4D 004: 4D -6.349089053 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865414 0.000000 14883.110255 14888.975669 :RTO002: 2 39.251230 0.000000 34991.570470 35030.821700 :RTO003: 3 15.200867 0.000000 304.050023 319.250890 :RTO004: 4 321.198705 0.000000 350518.813967 350840.012672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214291 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213547 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000675 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0009965 for atom 1 spin 1) 0.0004297 :BIG check (qbig,qrms,qtot) 0.332D-03 0.412D-03 0.430D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10692 DISTAN 0.0003239 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0004916 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 4.5768 Expected 0.5164 Next 0.1146 All 5.3435 :INFO : Bounds 0.919D-01 0.200D+00 0.873D+00 0.919D-01 :DIRM : MEMORY 8/8 RESCALE 3.922 RED 4.577 PRED 0.516 NEXT 0.115 :INFO : DMIXM and Projections 0.919D-01 0.115D+00 :DIRP : |BROYD|= 0.527D-03 |PRATT|= 0.452D-03 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.195D-02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213613 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.382 0.000 0.000 159.382 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.235 0.000 0.000 121.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.382 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.235 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.382000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.235000000 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 = 0.55097E+00 :EFG001: EFG = 0.87091 *10**21 V / m**2 V20 TOT/SRF= 0.75423 -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 -0.43546 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 0.87091 0.00000 0.00000 0.87091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80739 *10**21 V / m**2 V20 TOT/SRF= -1.56525 -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 0.90370 0.00000 0.00000 0.90370 0.00000 0.00000 0.00000 0.90370 0.00000 0.00000 0.90370 0.00000 0.00000 0.00000 -1.80739 0.00000 0.00000 -1.80739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08082 *10**21 V / m**2 V20 TOT/SRF= 0.93602 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 1.08082 0.00000 0.00000 1.08082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90161E-01 :EFG004: EFG = 3.50553 *10**21 V / m**2 V20 TOT/SRF= 3.03588 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75277 0.00000 0.00000 -1.75277 0.00000 0.00000 0.00000 -1.75277 0.00000 0.00000 -1.75277 0.00000 0.00000 0.00000 3.50553 0.00000 0.00000 3.50553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.285 0.000 0.000 742.285 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.362 0.000 0.000 885.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214424E-02 :DEN : DENSITY INTEGRALS = -19163.467873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29079 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05122 -0.29079 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33448 0.96931 -0.63483 v5,v5c,v5x 0.33448 0.96931 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471212 -3.3471212 -3.3430186 -3.3430186 -3.3374646 :EIG00006: -3.3365934 -1.9686959 -1.9684536 -1.9679101 -1.9679101 :EIG00011: -1.9678528 -1.9678528 -1.9677021 -1.9676821 -1.9668836 :EIG00016: -1.9668379 -1.7311175 -1.7144489 -0.7940098 -0.6958982 :EIG00021: -0.5449032 -0.5449032 -0.5185164 -0.5098421 -0.5098421 :EIG00026: -0.4254649 -0.2544675 -0.1729359 0.2470041 0.2824910 :EIG00031: 0.2864355 0.3042138 0.3042138 0.3376367 0.3376367 :EIG00036: 0.3431594 0.3926310 0.4131672 0.4131672 0.4139866 :EIG00041: 0.4139866 0.4901057 0.5279758 0.5292776 0.5558940 :EIG00046: 0.5558940 0.5704476 0.6799473 0.7543035 0.7543035 :EIG00051: 0.7581655 0.7835545 0.8346094 0.8348898 0.8365464 :EIG00056: 0.8483923 0.8483923 0.8573671 0.8573671 0.8592045 :EIG00061: 0.8624530 0.8671119 0.8671119 0.8744824 0.8830351 :EIG00066: 0.8830351 0.9004517 0.9362960 0.9634126 0.9931637 :EIG00071: 1.0109488 1.0595219 1.0800709 1.0869706 1.0869706 :EIG00076: 1.1078193 1.1078193 1.1830846 1.2508687 1.2508687 :EIG00081: 1.2674573 1.3574271 1.4378389 1.4617403 1.4617403 :EIG00086: 1.5265291 1.5313106 1.5703317 1.5762837 1.5762837 :EIG00091: 1.6788816 1.6788816 1.6922937 1.7607781 1.8687724 :EIG00096: 1.9084260 1.9084260 1.9482310 1.9675575 1.9675575 :EIG00101: 1.9687273 1.9910467 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369682 0.421793 2.00000000 :BAN00039: 39 0.378359 0.439687 2.00000000 :BAN00040: 40 0.401593 0.441401 2.00000000 :BAN00041: 41 0.413987 0.458415 2.00000000 :BAN00042: 42 0.440657 0.494502 2.00000000 :BAN00043: 43 0.451403 0.527978 2.00000000 :BAN00044: 44 0.460416 0.546870 1.98160591 :BAN00045: 45 0.494576 0.557440 1.93391934 :BAN00046: 46 0.496618 0.557440 1.90563946 :BAN00047: 47 0.514775 0.657796 0.09553466 :BAN00048: 48 0.518011 0.681870 0.08330064 :BAN00049: 49 0.593623 0.754304 0.00000000 :BAN00050: 50 0.594088 0.754304 0.00000000 :BAN00051: 51 0.743821 0.835635 0.00000000 :BAN00052: 52 0.783555 0.836948 0.00000000 :BAN00053: 53 0.822384 0.842315 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1915 0.0261 2.1186 4.3052 0.0000 1.2987 1.2695 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1192 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.858907 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815324 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421428 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211817 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499202 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.509044 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824489507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242307926 Ry :2S 001: 2S -59.166191427 Ry :2PP001: 2P* -50.868425650 Ry :2P 001: 2P -49.951001349 Ry :3S 001: 3S -5.836022666 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.841 0.000 0.000 -582.841 :1S 002: 1S -860.072641844 Ry :2S 002: 2S -108.205016299 Ry :2PP002: 2P* -96.561577512 Ry :2P 002: 2P -93.874292331 Ry :3S 002: 3S -12.961872555 Ry :3PP002: 3P* -9.050831344 Ry :3P 002: 3P -8.681780593 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545025595 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.104 0.000 0.000 -764.104 :1S 004: 1S -2844.675430367 Ry :2S 004: 2S -451.659587092 Ry :2PP004: 2P* -425.873897921 Ry :2P 004: 2P -395.508544140 Ry :3S 004: 3S -95.664362498 Ry :3PP004: 3P* -84.798406900 Ry :3P 004: 3P -78.879917144 Ry :3DD004: 3D* -59.858090589 Ry :3D 004: 3D -58.591930471 Ry :4S 004: 4S -18.370203728 Ry :4PP004: 4P* -14.373393651 Ry :4P 004: 4P -13.115629868 Ry :4DD004: 4D* -6.567210257 Ry :4D 004: 4D -6.349094827 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865446 0.000000 14883.111196 14888.976643 :RTO002: 2 39.250969 0.000000 34991.570274 35030.821243 :RTO003: 3 15.200862 0.000000 304.050024 319.250886 :RTO004: 4 321.198746 0.000000 350518.814475 350840.013221 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214276 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213613 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005275 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0009541 for atom 1 spin 1) 0.0004037 :BIG check (qbig,qrms,qtot) 0.318D-03 0.387D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10738 DISTAN 0.0003151 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0004708 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9654 Expected 0.1146 Next 0.1030 All 0.9586 :INFO : Bounds 0.959D-01 0.200D+00 0.971D+00 0.959D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.965 PRED 0.115 NEXT 0.103 :INFO : DMIXM and Projections 0.959D-01 0.103D+00 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.453D-03 ANGLE= 101.7 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.195D-02 ANGLE= 135.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.444 0.000 0.000 159.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.258 0.000 0.000 121.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.258000000 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 = 0.55098E+00 :EFG001: EFG = 0.87419 *10**21 V / m**2 V20 TOT/SRF= 0.75707 -0.03452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43710 0.00000 0.00000 -0.43710 0.00000 0.00000 0.00000 -0.43710 0.00000 0.00000 -0.43710 0.00000 0.00000 0.00000 0.87419 0.00000 0.00000 0.87419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80740 *10**21 V / m**2 V20 TOT/SRF= -1.56525 -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 0.90370 0.00000 0.00000 0.90370 0.00000 0.00000 0.00000 0.90370 0.00000 0.00000 0.90370 0.00000 0.00000 0.00000 -1.80740 0.00000 0.00000 -1.80740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08086 *10**21 V / m**2 V20 TOT/SRF= 0.93606 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 1.08086 0.00000 0.00000 1.08086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90163E-01 :EFG004: EFG = 3.50633 *10**21 V / m**2 V20 TOT/SRF= 3.03657 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75317 0.00000 0.00000 -1.75317 0.00000 0.00000 0.00000 -1.75317 0.00000 0.00000 -1.75317 0.00000 0.00000 0.00000 3.50633 0.00000 0.00000 3.50633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.159 0.000 0.000 742.159 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 885.073 0.000 0.000 885.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654884E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214375E-02 :DEN : DENSITY INTEGRALS = -19163.467558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05121 -0.29078 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33448 0.96932 -0.63483 v5,v5c,v5x 0.33448 0.96932 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471141 -3.3471141 -3.3430115 -3.3430115 -3.3374708 :EIG00006: -3.3365996 -1.9687147 -1.9684724 -1.9679292 -1.9679292 :EIG00011: -1.9678719 -1.9678719 -1.9677208 -1.9677009 -1.9669029 :EIG00016: -1.9668572 -1.7311145 -1.7144458 -0.7940102 -0.6958999 :EIG00021: -0.5449010 -0.5449010 -0.5185136 -0.5098398 -0.5098398 :EIG00026: -0.4254636 -0.2544698 -0.1729408 0.2470041 0.2824891 :EIG00031: 0.2864344 0.3042130 0.3042130 0.3376352 0.3376352 :EIG00036: 0.3431626 0.3926384 0.4131655 0.4131655 0.4139853 :EIG00041: 0.4139853 0.4901025 0.5279847 0.5292740 0.5558939 :EIG00046: 0.5558939 0.5704555 0.6799457 0.7543003 0.7543003 :EIG00051: 0.7581659 0.7835559 0.8346135 0.8348935 0.8365464 :EIG00056: 0.8483960 0.8483960 0.8573709 0.8573709 0.8592082 :EIG00061: 0.8624563 0.8671164 0.8671164 0.8744860 0.8830392 :EIG00066: 0.8830392 0.9004522 0.9362988 0.9634132 0.9931643 :EIG00071: 1.0109497 1.0595222 1.0800698 1.0869717 1.0869717 :EIG00076: 1.1078205 1.1078205 1.1830847 1.2508678 1.2508678 :EIG00081: 1.2674561 1.3574297 1.4378373 1.4617401 1.4617401 :EIG00086: 1.5265299 1.5313100 1.5703307 1.5762850 1.5762850 :EIG00091: 1.6788799 1.6788799 1.6922956 1.7607787 1.8687730 :EIG00096: 1.9084269 1.9084269 1.9482308 1.9675563 1.9675563 :EIG00101: 1.9687279 1.9910487 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369683 0.421792 2.00000000 :BAN00039: 39 0.378360 0.439687 2.00000000 :BAN00040: 40 0.401592 0.441401 2.00000000 :BAN00041: 41 0.413985 0.458420 2.00000000 :BAN00042: 42 0.440659 0.494499 2.00000000 :BAN00043: 43 0.451401 0.527987 2.00000000 :BAN00044: 44 0.460414 0.546867 1.98161161 :BAN00045: 45 0.494582 0.557440 1.93391816 :BAN00046: 46 0.496619 0.557440 1.90565511 :BAN00047: 47 0.514781 0.657795 0.09552583 :BAN00048: 48 0.518013 0.681869 0.08328930 :BAN00049: 49 0.593626 0.754300 0.00000000 :BAN00050: 50 0.594091 0.754300 0.00000000 :BAN00051: 51 0.743818 0.835638 0.00000000 :BAN00052: 52 0.783556 0.836951 0.00000000 :BAN00053: 53 0.822387 0.842319 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1915 0.0261 2.1186 4.3052 0.0000 1.2987 1.2694 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1192 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.854792 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815617 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211840 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499194 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508844 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824817202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242285530 Ry :2S 001: 2S -59.166181530 Ry :2PP001: 2P* -50.868414215 Ry :2P 001: 2P -49.950990048 Ry :3S 001: 3S -5.836020199 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.772 0.000 0.000 -582.772 :1S 002: 1S -860.072671978 Ry :2S 002: 2S -108.205044159 Ry :2PP002: 2P* -96.561605825 Ry :2P 002: 2P -93.874320583 Ry :3S 002: 3S -12.961892472 Ry :3PP002: 3P* -9.050851128 Ry :3P 002: 3P -8.681800196 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545030885 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.824 0.000 0.000 -763.824 :1S 004: 1S -2844.675420125 Ry :2S 004: 2S -451.659577942 Ry :2PP004: 2P* -425.873888563 Ry :2P 004: 2P -395.508534857 Ry :3S 004: 3S -95.664355067 Ry :3PP004: 3P* -84.798399379 Ry :3P 004: 3P -78.879909718 Ry :3DD004: 3D* -59.858082928 Ry :3D 004: 3D -58.591922842 Ry :4S 004: 4S -18.370198342 Ry :4PP004: 4P* -14.373388304 Ry :4P 004: 4P -13.115624594 Ry :4DD004: 4D* -6.567205128 Ry :4D 004: 4D -6.349089724 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865410 0.000000 14883.110925 14888.976335 :RTO002: 2 39.251192 0.000000 34991.570550 35030.821742 :RTO003: 3 15.200879 0.000000 304.050028 319.250906 :RTO004: 4 321.198571 0.000000 350518.814073 350840.012644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214368 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005668 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000769 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0009756 for atom 1 spin 1) 0.0004186 :BIG check (qbig,qrms,qtot) 0.325D-03 0.400D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10710 DISTAN 0.0003235 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0004876 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0312 Expected 0.1030 Next 0.0654 All 1.0352 :INFO : Bounds 0.926D-01 0.200D+00 0.153D+01 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 3.816 RED 1.031 PRED 0.103 NEXT 0.065 :INFO : DMIXM and Projections 0.926D-01 0.654D-01 :DIRP : |BROYD|= 0.530D-03 |PRATT|= 0.443D-03 ANGLE= 112.0 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.194D-02 ANGLE= 143.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213441 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.387 0.000 0.000 159.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.249 0.000 0.000 121.249 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.249 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.249000000 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 = 0.55101E+00 :EFG001: EFG = 0.87635 *10**21 V / m**2 V20 TOT/SRF= 0.75894 -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 -0.43817 0.00000 0.00000 -0.43817 0.00000 0.00000 0.00000 -0.43817 0.00000 0.00000 -0.43817 0.00000 0.00000 0.00000 0.87635 0.00000 0.00000 0.87635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80866 *10**21 V / m**2 V20 TOT/SRF= -1.56634 -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 0.90433 0.00000 0.00000 0.90433 0.00000 0.00000 0.00000 0.90433 0.00000 0.00000 0.90433 0.00000 0.00000 0.00000 -1.80866 0.00000 0.00000 -1.80866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08091 *10**21 V / m**2 V20 TOT/SRF= 0.93609 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08091 0.00000 0.00000 1.08091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90160E-01 :EFG004: EFG = 3.50606 *10**21 V / m**2 V20 TOT/SRF= 3.03634 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75303 0.00000 0.00000 -1.75303 0.00000 0.00000 0.00000 -1.75303 0.00000 0.00000 -1.75303 0.00000 0.00000 0.00000 3.50606 0.00000 0.00000 3.50606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.666 0.000 0.000 741.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.055 0.000 0.000 885.055 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569894E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654632E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214514E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214514E-02 :DEN : DENSITY INTEGRALS = -19163.466272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83428 v5,v5c,v5x -1.05118 -0.29074 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470986 -3.3470986 -3.3429961 -3.3429961 -3.3374680 :EIG00006: -3.3365968 -1.9687477 -1.9685054 -1.9679615 -1.9679615 :EIG00011: -1.9679042 -1.9679042 -1.9677537 -1.9677337 -1.9669352 :EIG00016: -1.9668895 -1.7311188 -1.7144500 -0.7940164 -0.6959081 :EIG00021: -0.5449064 -0.5449064 -0.5185153 -0.5098451 -0.5098451 :EIG00026: -0.4254666 -0.2544640 -0.1729423 0.2470033 0.2824955 :EIG00031: 0.2864264 0.3042068 0.3042068 0.3376414 0.3376414 :EIG00036: 0.3431743 0.3926597 0.4131726 0.4131726 0.4139798 :EIG00041: 0.4139798 0.4901076 0.5280065 0.5292754 0.5559045 :EIG00046: 0.5559045 0.5704731 0.6799453 0.7542990 0.7542990 :EIG00051: 0.7581644 0.7835528 0.8346278 0.8348894 0.8365509 :EIG00056: 0.8483915 0.8483915 0.8573685 0.8573685 0.8592045 :EIG00061: 0.8624562 0.8671144 0.8671144 0.8744832 0.8830349 :EIG00066: 0.8830349 0.9004460 0.9362981 0.9634093 0.9931619 :EIG00071: 1.0109434 1.0595269 1.0800667 1.0869760 1.0869760 :EIG00076: 1.1078214 1.1078214 1.1830856 1.2508668 1.2508668 :EIG00081: 1.2674532 1.3574385 1.4378391 1.4617426 1.4617426 :EIG00086: 1.5265375 1.5313093 1.5703356 1.5762939 1.5762939 :EIG00091: 1.6788759 1.6788759 1.6923135 1.7607809 1.8687796 :EIG00096: 1.9084337 1.9084337 1.9482290 1.9675566 1.9675566 :EIG00101: 1.9687304 1.9910515 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369690 0.421786 2.00000000 :BAN00039: 39 0.378364 0.439697 2.00000000 :BAN00040: 40 0.401587 0.441415 2.00000000 :BAN00041: 41 0.413980 0.458436 2.00000000 :BAN00042: 42 0.440674 0.494504 2.00000000 :BAN00043: 43 0.451406 0.528009 2.00000000 :BAN00044: 44 0.460416 0.546867 1.98162050 :BAN00045: 45 0.494601 0.557451 1.93390665 :BAN00046: 46 0.496631 0.557451 1.90567890 :BAN00047: 47 0.514795 0.657798 0.09551613 :BAN00048: 48 0.518025 0.681870 0.08327782 :BAN00049: 49 0.593638 0.754299 0.00000000 :BAN00050: 50 0.594104 0.754299 0.00000000 :BAN00051: 51 0.743816 0.835636 0.00000000 :BAN00052: 52 0.783553 0.836947 0.00000000 :BAN00053: 53 0.822384 0.842315 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2693 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.851190 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0639 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5913 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815978 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421453 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211845 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499199 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508348 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.825256159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242276388 Ry :2S 001: 2S -59.166179905 Ry :2PP001: 2P* -50.868411956 Ry :2P 001: 2P -49.950987836 Ry :3S 001: 3S -5.836010091 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.529 0.000 0.000 -582.529 :1S 002: 1S -860.072728327 Ry :2S 002: 2S -108.205093552 Ry :2PP002: 2P* -96.561656377 Ry :2P 002: 2P -93.874370979 Ry :3S 002: 3S -12.961927128 Ry :3PP002: 3P* -9.050885513 Ry :3P 002: 3P -8.681834246 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545042725 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.787 0.000 0.000 -763.787 :1S 004: 1S -2844.675397874 Ry :2S 004: 2S -451.659560152 Ry :2PP004: 2P* -425.873869775 Ry :2P 004: 2P -395.508516418 Ry :3S 004: 3S -95.664346244 Ry :3PP004: 3P* -84.798390109 Ry :3P 004: 3P -78.879900912 Ry :3DD004: 3D* -59.858072872 Ry :3D 004: 3D -58.591912950 Ry :4S 004: 4S -18.370198862 Ry :4PP004: 4P* -14.373389015 Ry :4P 004: 4P -13.115625656 Ry :4DD004: 4D* -6.567206664 Ry :4D 004: 4D -6.349091363 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865246 0.000000 14883.111095 14888.976341 :RTO002: 2 39.251605 0.000000 34991.571036 35030.822640 :RTO003: 3 15.200902 0.000000 304.050030 319.250932 :RTO004: 4 321.198645 0.000000 350518.813671 350840.012316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213441 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000966 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0010674 for atom 1 spin 1) 0.0004695 :BIG check (qbig,qrms,qtot) 0.356D-03 0.446D-03 0.469D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10684 DISTAN 0.0003468 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0005308 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0803 Expected 0.0654 Next 0.0699 All 1.0877 :INFO : Bounds 0.852D-01 0.200D+00 0.143D+01 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 1.080 PRED 0.065 NEXT 0.070 :INFO : DMIXM and Projections 0.852D-01 0.699D-01 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.432D-03 ANGLE= 110.0 DEGREES :DIRB : |BROYD|= 0.654D-03 |PRATT|= 0.194D-02 ANGLE= 139.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.137 0.000 0.000 159.137 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.268 0.000 0.000 121.268 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.137 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.268 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.137000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.268000000 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 = 0.55102E+00 :EFG001: EFG = 0.87563 *10**21 V / m**2 V20 TOT/SRF= 0.75832 -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 -0.43782 0.00000 0.00000 -0.43782 0.00000 0.00000 0.00000 -0.43782 0.00000 0.00000 -0.43782 0.00000 0.00000 0.00000 0.87563 0.00000 0.00000 0.87563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80741 *10**21 V / m**2 V20 TOT/SRF= -1.56526 -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 0.90371 0.00000 0.00000 0.90371 0.00000 0.00000 0.00000 0.90371 0.00000 0.00000 0.90371 0.00000 0.00000 0.00000 -1.80741 0.00000 0.00000 -1.80741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08091 *10**21 V / m**2 V20 TOT/SRF= 0.93609 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08091 0.00000 0.00000 1.08091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90160E-01 :EFG004: EFG = 3.50435 *10**21 V / m**2 V20 TOT/SRF= 3.03486 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75217 0.00000 0.00000 -1.75217 0.00000 0.00000 0.00000 -1.75217 0.00000 0.00000 -1.75217 0.00000 0.00000 0.00000 3.50435 0.00000 0.00000 3.50435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.565 0.000 0.000 741.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.337 0.000 0.000 885.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214661E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214661E-02 :DEN : DENSITY INTEGRALS = -19163.465050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19846 -0.83429 v5,v5c,v5x -1.05117 -0.29073 -0.76044 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470943 -3.3470943 -3.3429917 -3.3429917 -3.3374659 :EIG00006: -3.3365947 -1.9687661 -1.9685237 -1.9679794 -1.9679794 :EIG00011: -1.9679221 -1.9679221 -1.9677721 -1.9677522 -1.9669529 :EIG00016: -1.9669073 -1.7311198 -1.7144510 -0.7940159 -0.6959075 :EIG00021: -0.5449075 -0.5449075 -0.5185154 -0.5098463 -0.5098463 :EIG00026: -0.4254666 -0.2544651 -0.1729460 0.2470036 0.2824954 :EIG00031: 0.2864260 0.3042073 0.3042073 0.3376425 0.3376425 :EIG00036: 0.3431772 0.3926650 0.4131731 0.4131731 0.4139807 :EIG00041: 0.4139807 0.4901104 0.5280124 0.5292764 0.5559071 :EIG00046: 0.5559071 0.5704777 0.6799443 0.7542975 0.7542975 :EIG00051: 0.7581637 0.7835515 0.8346314 0.8348887 0.8365511 :EIG00056: 0.8483903 0.8483903 0.8573676 0.8573676 0.8592033 :EIG00061: 0.8624560 0.8671135 0.8671135 0.8744820 0.8830334 :EIG00066: 0.8830334 0.9004450 0.9362981 0.9634090 0.9931614 :EIG00071: 1.0109424 1.0595286 1.0800648 1.0869765 1.0869765 :EIG00076: 1.1078216 1.1078216 1.1830846 1.2508663 1.2508663 :EIG00081: 1.2674534 1.3574389 1.4378366 1.4617430 1.4617430 :EIG00086: 1.5265376 1.5313092 1.5703346 1.5762961 1.5762961 :EIG00091: 1.6788754 1.6788754 1.6923189 1.7607804 1.8687814 :EIG00096: 1.9084353 1.9084353 1.9482276 1.9675557 1.9675557 :EIG00101: 1.9687312 1.9910525 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369691 0.421786 2.00000000 :BAN00039: 39 0.378365 0.439700 2.00000000 :BAN00040: 40 0.401587 0.441419 2.00000000 :BAN00041: 41 0.413981 0.458440 2.00000000 :BAN00042: 42 0.440678 0.494507 2.00000000 :BAN00043: 43 0.451407 0.528015 2.00000000 :BAN00044: 44 0.460416 0.546867 1.98162196 :BAN00045: 45 0.494606 0.557453 1.93390295 :BAN00046: 46 0.496634 0.557453 1.90568409 :BAN00047: 47 0.514799 0.657798 0.09551440 :BAN00048: 48 0.518029 0.681869 0.08327660 :BAN00049: 49 0.593642 0.754298 0.00000000 :BAN00050: 50 0.594107 0.754298 0.00000000 :BAN00051: 51 0.743815 0.835635 0.00000000 :BAN00052: 52 0.783552 0.836946 0.00000000 :BAN00053: 53 0.822383 0.842314 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2693 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.850587 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0639 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3717 9.9609 -1.9678 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5913 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.816266 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421451 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211820 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499203 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508183 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.825537736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242288140 Ry :2S 001: 2S -59.166183749 Ry :2PP001: 2P* -50.868416847 Ry :2P 001: 2P -49.950992635 Ry :3S 001: 3S -5.836006679 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.510 0.000 0.000 -582.510 :1S 002: 1S -860.072760378 Ry :2S 002: 2S -108.205120079 Ry :2PP002: 2P* -96.561683762 Ry :2P 002: 2P -93.874398249 Ry :3S 002: 3S -12.961946188 Ry :3PP002: 3P* -9.050904469 Ry :3P 002: 3P -8.681853061 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545042250 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.074 0.000 0.000 -764.074 :1S 004: 1S -2844.675396211 Ry :2S 004: 2S -451.659558458 Ry :2PP004: 2P* -425.873868023 Ry :2P 004: 2P -395.508514683 Ry :3S 004: 3S -95.664345446 Ry :3PP004: 3P* -84.798389270 Ry :3P 004: 3P -78.879900118 Ry :3DD004: 3D* -59.858071932 Ry :3D 004: 3D -58.591912027 Ry :4S 004: 4S -18.370199339 Ry :4PP004: 4P* -14.373389570 Ry :4P 004: 4P -13.115626314 Ry :4DD004: 4D* -6.567207468 Ry :4D 004: 4D -6.349092193 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865190 0.000000 14883.111426 14888.976616 :RTO002: 2 39.251839 0.000000 34991.571274 35030.823114 :RTO003: 3 15.200898 0.000000 304.050030 319.250929 :RTO004: 4 321.198721 0.000000 350518.814057 350840.012779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000621 :DIS : CHARGE DISTANCE ( 0.0010981 for atom 1 spin 1) 0.0004893 :BIG check (qbig,qrms,qtot) 0.366D-03 0.463D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10724 DISTAN 0.0003585 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0005457 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 1.0310 Expected 0.0699 Next 0.0556 All 1.0283 :INFO : Bounds 0.828D-01 0.200D+00 0.180D+01 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 1.031 PRED 0.070 NEXT 0.056 :INFO : DMIXM and Projections 0.828D-01 0.556D-01 :DIRP : |BROYD|= 0.652D-03 |PRATT|= 0.430D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.842D-03 |PRATT|= 0.194D-02 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.055 0.000 0.000 159.055 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.263 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.055 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.055000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.263000000 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 = 0.55102E+00 :EFG001: EFG = 0.87803 *10**21 V / m**2 V20 TOT/SRF= 0.76040 -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 -0.43902 0.00000 0.00000 -0.43902 0.00000 0.00000 0.00000 -0.43902 0.00000 0.00000 -0.43902 0.00000 0.00000 0.00000 0.87803 0.00000 0.00000 0.87803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.80973 *10**21 V / m**2 V20 TOT/SRF= -1.56728 -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 0.90487 0.00000 0.00000 0.90487 0.00000 0.00000 0.00000 0.90487 0.00000 0.00000 0.90487 0.00000 0.00000 0.00000 -1.80973 0.00000 0.00000 -1.80973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.08088 *10**21 V / m**2 V20 TOT/SRF= 0.93607 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 1.08088 0.00000 0.00000 1.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90152E-01 :EFG004: EFG = 3.50645 *10**21 V / m**2 V20 TOT/SRF= 3.03667 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75322 0.00000 0.00000 -1.75322 0.00000 0.00000 0.00000 -1.75322 0.00000 0.00000 -1.75322 0.00000 0.00000 0.00000 3.50645 0.00000 0.00000 3.50645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.655 0.000 0.000 741.655 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 885.156 0.000 0.000 885.156 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654526E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654526E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214506E-02 :DEN : DENSITY INTEGRALS = -19163.466841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19845 -0.83428 v5,v5c,v5x -1.05116 -0.29073 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470917 -3.3470917 -3.3429892 -3.3429892 -3.3374660 :EIG00006: -3.3365948 -1.9687301 -1.9684877 -1.9679437 -1.9679437 :EIG00011: -1.9678865 -1.9678865 -1.9677360 -1.9677160 -1.9669174 :EIG00016: -1.9668718 -1.7311270 -1.7144580 -0.7940272 -0.6959208 :EIG00021: -0.5449149 -0.5449149 -0.5185225 -0.5098532 -0.5098532 :EIG00026: -0.4254742 -0.2544562 -0.1729340 0.2469986 0.2825015 :EIG00031: 0.2864156 0.3041962 0.3041962 0.3376456 0.3376456 :EIG00036: 0.3431771 0.3926681 0.4131789 0.4131789 0.4139695 :EIG00041: 0.4139695 0.4901102 0.5280149 0.5292778 0.5559097 :EIG00046: 0.5559097 0.5704806 0.6799461 0.7543030 0.7543030 :EIG00051: 0.7581614 0.7835480 0.8346332 0.8348800 0.8365520 :EIG00056: 0.8483833 0.8483833 0.8573613 0.8573613 0.8591970 :EIG00061: 0.8624508 0.8671070 0.8671070 0.8744759 0.8830266 :EIG00066: 0.8830266 0.9004388 0.9362922 0.9634030 0.9931573 :EIG00071: 1.0109354 1.0595262 1.0800642 1.0869757 1.0869757 :EIG00076: 1.1078176 1.1078176 1.1830830 1.2508656 1.2508656 :EIG00081: 1.2674487 1.3574405 1.4378435 1.4617422 1.4617422 :EIG00086: 1.5265431 1.5313063 1.5703407 1.5762952 1.5762952 :EIG00091: 1.6788720 1.6788720 1.6923185 1.7607808 1.8687793 :EIG00096: 1.9084344 1.9084344 1.9482260 1.9675564 1.9675564 :EIG00101: 1.9687284 1.9910474 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369694 0.421776 2.00000000 :BAN00039: 39 0.378362 0.439701 2.00000000 :BAN00040: 40 0.401577 0.441420 2.00000000 :BAN00041: 41 0.413970 0.458443 2.00000000 :BAN00042: 42 0.440679 0.494506 2.00000000 :BAN00043: 43 0.451410 0.528017 2.00000000 :BAN00044: 44 0.460419 0.546869 1.98162323 :BAN00045: 45 0.494608 0.557456 1.93390396 :BAN00046: 46 0.496636 0.557456 1.90568479 :BAN00047: 47 0.514802 0.657802 0.09551377 :BAN00048: 48 0.518031 0.681871 0.08327425 :BAN00049: 49 0.593644 0.754303 0.00000000 :BAN00050: 50 0.594110 0.754303 0.00000000 :BAN00051: 51 0.743820 0.835628 0.00000000 :BAN00052: 52 0.783548 0.836939 0.00000000 :BAN00053: 53 0.822379 0.842307 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63262 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2693 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.849864 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815859 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421469 :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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211806 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499207 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508323 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824971399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242266552 Ry :2S 001: 2S -59.166175277 Ry :2PP001: 2P* -50.868406767 Ry :2P 001: 2P -49.950982694 Ry :3S 001: 3S -5.836005145 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.528 0.000 0.000 -582.528 :1S 002: 1S -860.072700838 Ry :2S 002: 2S -108.205069137 Ry :2PP002: 2P* -96.561631432 Ry :2P 002: 2P -93.874346104 Ry :3S 002: 3S -12.961908754 Ry :3PP002: 3P* -9.050867219 Ry :3P 002: 3P -8.681816068 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545055824 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.846 0.000 0.000 -763.846 :1S 004: 1S -2844.675401734 Ry :2S 004: 2S -451.659564933 Ry :2PP004: 2P* -425.873874374 Ry :2P 004: 2P -395.508521083 Ry :3S 004: 3S -95.664352576 Ry :3PP004: 3P* -84.798396362 Ry :3P 004: 3P -78.879907245 Ry :3DD004: 3D* -59.858078995 Ry :3D 004: 3D -58.591919101 Ry :4S 004: 4S -18.370206708 Ry :4PP004: 4P* -14.373396868 Ry :4P 004: 4P -13.115633539 Ry :4DD004: 4D* -6.567214579 Ry :4D 004: 4D -6.349099287 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865223 0.000000 14883.111004 14888.976227 :RTO002: 2 39.251362 0.000000 34991.570853 35030.822216 :RTO003: 3 15.200914 0.000000 304.050029 319.250943 :RTO004: 4 321.198690 0.000000 350518.813276 350840.011966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214691 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0010875 for atom 1 spin 1) 0.0004747 :BIG check (qbig,qrms,qtot) 0.363D-03 0.449D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10647 DISTAN 0.0003493 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0005379 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.9800 Expected 0.0556 Next 0.0521 All 0.9851 :INFO : Bounds 0.841D-01 0.200D+00 0.192D+01 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 0.980 PRED 0.056 NEXT 0.052 :INFO : DMIXM and Projections 0.841D-01 0.521D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.420D-03 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.828D-03 |PRATT|= 0.194D-02 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.127 0.000 0.000 159.127 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.310 0.000 0.000 121.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.127 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.127000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.310000000 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 = 0.55101E+00 :EFG001: EFG = 0.87605 *10**21 V / m**2 V20 TOT/SRF= 0.75868 -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 -0.43802 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 0.87605 0.00000 0.00000 0.87605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.80996 *10**21 V / m**2 V20 TOT/SRF= -1.56747 -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 0.90498 0.00000 0.00000 0.90498 0.00000 0.00000 0.00000 0.90498 0.00000 0.00000 0.90498 0.00000 0.00000 0.00000 -1.80996 0.00000 0.00000 -1.80996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08097 *10**21 V / m**2 V20 TOT/SRF= 0.93615 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 1.08097 0.00000 0.00000 1.08097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90163E-01 :EFG004: EFG = 3.50818 *10**21 V / m**2 V20 TOT/SRF= 3.03817 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75409 0.00000 0.00000 -1.75409 0.00000 0.00000 0.00000 -1.75409 0.00000 0.00000 -1.75409 0.00000 0.00000 0.00000 3.50818 0.00000 0.00000 3.50818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.626 0.000 0.000 741.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.716 0.000 0.000 884.716 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214360E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214360E-02 :DEN : DENSITY INTEGRALS = -19163.467844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83428 v5,v5c,v5x -1.05118 -0.29076 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471001 -3.3471001 -3.3429975 -3.3429975 -3.3374634 :EIG00006: -3.3365922 -1.9687337 -1.9684913 -1.9679480 -1.9679480 :EIG00011: -1.9678907 -1.9678907 -1.9677395 -1.9677196 -1.9669218 :EIG00016: -1.9668762 -1.7311164 -1.7144476 -0.7940142 -0.6959060 :EIG00021: -0.5449036 -0.5449036 -0.5185134 -0.5098423 -0.5098423 :EIG00026: -0.4254647 -0.2544617 -0.1729384 0.2470053 0.2824974 :EIG00031: 0.2864294 0.3042090 0.3042090 0.3376431 0.3376431 :EIG00036: 0.3431738 0.3926570 0.4131744 0.4131744 0.4139817 :EIG00041: 0.4139817 0.4901093 0.5280029 0.5292777 0.5559056 :EIG00046: 0.5559056 0.5704709 0.6799474 0.7543024 0.7543024 :EIG00051: 0.7581673 0.7835555 0.8346268 0.8348915 0.8365528 :EIG00056: 0.8483937 0.8483937 0.8573705 0.8573705 0.8592066 :EIG00061: 0.8624576 0.8671166 0.8671166 0.8744855 0.8830373 :EIG00066: 0.8830373 0.9004485 0.9362997 0.9634113 0.9931640 :EIG00071: 1.0109459 1.0595277 1.0800704 1.0869774 1.0869774 :EIG00076: 1.1078233 1.1078233 1.1830897 1.2508688 1.2508688 :EIG00081: 1.2674550 1.3574406 1.4378430 1.4617440 1.4617440 :EIG00086: 1.5265396 1.5313113 1.5703382 1.5762946 1.5762946 :EIG00091: 1.6788783 1.6788783 1.6923112 1.7607835 1.8687804 :EIG00096: 1.9084348 1.9084348 1.9482326 1.9675594 1.9675594 :EIG00101: 1.9687317 1.9910533 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369691 0.421788 2.00000000 :BAN00039: 39 0.378365 0.439698 2.00000000 :BAN00040: 40 0.401589 0.441415 2.00000000 :BAN00041: 41 0.413982 0.458435 2.00000000 :BAN00042: 42 0.440673 0.494506 2.00000000 :BAN00043: 43 0.451408 0.528006 2.00000000 :BAN00044: 44 0.460418 0.546869 1.98161833 :BAN00045: 45 0.494599 0.557452 1.93390735 :BAN00046: 46 0.496631 0.557452 1.90567219 :BAN00047: 47 0.514794 0.657800 0.09551946 :BAN00048: 48 0.518025 0.681872 0.08328267 :BAN00049: 49 0.593638 0.754302 0.00000000 :BAN00050: 50 0.594103 0.754302 0.00000000 :BAN00051: 51 0.743820 0.835638 0.00000000 :BAN00052: 52 0.783555 0.836950 0.00000000 :BAN00053: 53 0.822387 0.842318 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2694 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.853002 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815807 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211881 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499198 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508449 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824872615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242250026 Ry :2S 001: 2S -59.166166615 Ry :2PP001: 2P* -50.868396935 Ry :2P 001: 2P -49.950972969 Ry :3S 001: 3S -5.836009328 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.461 0.000 0.000 -582.461 :1S 002: 1S -860.072702642 Ry :2S 002: 2S -108.205072978 Ry :2PP002: 2P* -96.561635017 Ry :2P 002: 2P -93.874349723 Ry :3S 002: 3S -12.961912698 Ry :3PP002: 3P* -9.050871150 Ry :3P 002: 3P -8.681819985 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545041441 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.443 0.000 0.000 -763.443 :1S 004: 1S -2844.675394332 Ry :2S 004: 2S -451.659557696 Ry :2PP004: 2P* -425.873867149 Ry :2P 004: 2P -395.508513856 Ry :3S 004: 3S -95.664344801 Ry :3PP004: 3P* -84.798388613 Ry :3P 004: 3P -78.879899461 Ry :3DD004: 3D* -59.858071316 Ry :3D 004: 3D -58.591911410 Ry :4S 004: 4S -18.370197586 Ry :4PP004: 4P* -14.373387658 Ry :4P 004: 4P -13.115624216 Ry :4DD004: 4D* -6.567205065 Ry :4D 004: 4D -6.349089739 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865287 0.000000 14883.110642 14888.975930 :RTO002: 2 39.251459 0.000000 34991.570824 35030.822282 :RTO003: 3 15.200909 0.000000 304.050029 319.250938 :RTO004: 4 321.198661 0.000000 350518.813402 350840.012062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269857 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214543 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000560 :DIS : CHARGE DISTANCE ( 0.0010425 for atom 1 spin 1) 0.0004601 :BIG check (qbig,qrms,qtot) 0.347D-03 0.435D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10651 DISTAN 0.0003364 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0005169 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9621 Expected 0.0521 Next 0.0791 All 0.9612 :INFO : Bounds 0.875D-01 0.200D+00 0.126D+01 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 0.962 PRED 0.052 NEXT 0.079 :INFO : DMIXM and Projections 0.875D-01 0.791D-01 :DIRP : |BROYD|= 0.417D-03 |PRATT|= 0.416D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.194D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213294 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.165 0.000 0.000 159.165 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.273 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.165 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.273000000 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 = 0.55099E+00 :EFG001: EFG = 0.87433 *10**21 V / m**2 V20 TOT/SRF= 0.75719 -0.03450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43716 0.00000 0.00000 -0.43716 0.00000 0.00000 0.00000 -0.43716 0.00000 0.00000 -0.43716 0.00000 0.00000 0.00000 0.87433 0.00000 0.00000 0.87433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.81356 *10**21 V / m**2 V20 TOT/SRF= -1.57059 -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 0.90678 0.00000 0.00000 0.90678 0.00000 0.00000 0.00000 0.90678 0.00000 0.00000 0.90678 0.00000 0.00000 0.00000 -1.81356 0.00000 0.00000 -1.81356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08099 *10**21 V / m**2 V20 TOT/SRF= 0.93617 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54050 0.00000 0.00000 -0.54050 0.00000 0.00000 0.00000 -0.54050 0.00000 0.00000 -0.54050 0.00000 0.00000 0.00000 1.08099 0.00000 0.00000 1.08099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90171E-01 :EFG004: EFG = 3.51064 *10**21 V / m**2 V20 TOT/SRF= 3.04031 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75532 0.00000 0.00000 -1.75532 0.00000 0.00000 0.00000 -1.75532 0.00000 0.00000 -1.75532 0.00000 0.00000 0.00000 3.51064 0.00000 0.00000 3.51064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.592 0.000 0.000 741.592 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.516 0.000 0.000 884.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654337E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214207E-02 :DEN : DENSITY INTEGRALS = -19163.468553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29079 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05121 -0.29079 -0.76042 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471146 -3.3471146 -3.3430121 -3.3430121 -3.3374663 :EIG00006: -3.3365950 -1.9687252 -1.9684829 -1.9679398 -1.9679398 :EIG00011: -1.9678826 -1.9678826 -1.9677311 -1.9677111 -1.9669135 :EIG00016: -1.9668679 -1.7311078 -1.7144389 -0.7940092 -0.6959020 :EIG00021: -0.5448948 -0.5448948 -0.5185065 -0.5098334 -0.5098334 :EIG00026: -0.4254593 -0.2544645 -0.1729378 0.2470071 0.2824942 :EIG00031: 0.2864352 0.3042138 0.3042138 0.3376397 0.3376397 :EIG00036: 0.3431662 0.3926421 0.4131704 0.4131704 0.4139848 :EIG00041: 0.4139848 0.4901057 0.5279849 0.5292765 0.5558992 :EIG00046: 0.5558992 0.5704567 0.6799487 0.7543027 0.7543027 :EIG00051: 0.7581727 0.7835630 0.8346165 0.8349006 0.8365535 :EIG00056: 0.8484030 0.8484030 0.8573787 0.8573787 0.8592157 :EIG00061: 0.8624634 0.8671251 0.8671251 0.8744939 0.8830469 :EIG00066: 0.8830469 0.9004569 0.9363057 0.9634179 0.9931700 :EIG00071: 1.0109548 1.0595279 1.0800758 1.0869779 1.0869779 :EIG00076: 1.1078269 1.1078269 1.1830943 1.2508711 1.2508711 :EIG00081: 1.2674592 1.3574392 1.4378448 1.4617455 1.4617455 :EIG00086: 1.5265367 1.5313156 1.5703381 1.5762926 1.5762926 :EIG00091: 1.6788827 1.6788827 1.6923004 1.7607869 1.8687796 :EIG00096: 1.9084344 1.9084344 1.9482395 1.9675621 1.9675621 :EIG00101: 1.9687334 1.9910556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369686 0.421792 2.00000000 :BAN00039: 39 0.378362 0.439691 2.00000000 :BAN00040: 40 0.401592 0.441407 2.00000000 :BAN00041: 41 0.413985 0.458423 2.00000000 :BAN00042: 42 0.440664 0.494502 2.00000000 :BAN00043: 43 0.451405 0.527987 2.00000000 :BAN00044: 44 0.460417 0.546869 1.98161473 :BAN00045: 45 0.494584 0.557445 1.93391799 :BAN00046: 46 0.496623 0.557445 1.90566245 :BAN00047: 47 0.514783 0.657798 0.09552940 :BAN00048: 48 0.518017 0.681872 0.08329387 :BAN00049: 49 0.593628 0.754303 0.00000000 :BAN00050: 50 0.594094 0.754303 0.00000000 :BAN00051: 51 0.743821 0.835646 0.00000000 :BAN00052: 52 0.783563 0.836959 0.00000000 :BAN00053: 53 0.822394 0.842327 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1915 0.0261 2.1186 4.3052 0.0000 1.2987 1.2694 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3960 6.1192 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.856314 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815443 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421463 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211902 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499179 :PCS004: PARTIAL 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 0.1630 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508858 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.824798299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242280651 Ry :2S 001: 2S -59.166184728 Ry :2PP001: 2P* -50.868416534 Ry :2P 001: 2P -49.950992439 Ry :3S 001: 3S -5.836019673 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.352 0.000 0.000 -582.352 :1S 002: 1S -860.072689855 Ry :2S 002: 2S -108.205063619 Ry :2PP002: 2P* -96.561625228 Ry :2P 002: 2P -93.874339992 Ry :3S 002: 3S -12.961903968 Ry :3PP002: 3P* -9.050862433 Ry :3P 002: 3P -8.681811267 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545044769 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.238 0.000 0.000 -763.238 :1S 004: 1S -2844.675386604 Ry :2S 004: 2S -451.659550179 Ry :2PP004: 2P* -425.873859640 Ry :2P 004: 2P -395.508506348 Ry :3S 004: 3S -95.664336874 Ry :3PP004: 3P* -84.798380703 Ry :3P 004: 3P -78.879891530 Ry :3DD004: 3D* -59.858063462 Ry :3D 004: 3D -58.591903548 Ry :4S 004: 4S -18.370188963 Ry :4PP004: 4P* -14.373378984 Ry :4P 004: 4P -13.115615476 Ry :4DD004: 4D* -6.567196240 Ry :4D 004: 4D -6.349080898 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865363 0.000000 14883.110759 14888.976122 :RTO002: 2 39.251351 0.000000 34991.570764 35030.822115 :RTO003: 3 15.200937 0.000000 304.050037 319.250974 :RTO004: 4 321.198473 0.000000 350518.813325 350840.011799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173327 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214629 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213294 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0009815 for atom 1 spin 1) 0.0004368 :BIG check (qbig,qrms,qtot) 0.327D-03 0.408D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10631 DISTAN 0.0003084 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0004758 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.9186 Expected 0.0791 Next 0.0667 All 0.9203 :INFO : Bounds 0.950D-01 0.200D+00 0.150D+01 0.950D-01 :DIRM : MEMORY 8/8 RESCALE 3.790 RED 0.919 PRED 0.079 NEXT 0.067 :INFO : DMIXM and Projections 0.950D-01 0.667D-01 :DIRP : |BROYD|= 0.639D-03 |PRATT|= 0.430D-03 ANGLE= 144.7 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.194D-02 ANGLE= 151.8 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262777 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213402 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.240 0.000 0.000 159.240 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.278 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.240 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.240000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.278000000 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 = 0.55102E+00 :EFG001: EFG = 0.87604 *10**21 V / m**2 V20 TOT/SRF= 0.75867 -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 -0.43802 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 = 0.34432E+00 :EFG002: EFG = -1.80820 *10**21 V / m**2 V20 TOT/SRF= -1.56595 -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 0.90410 0.00000 0.00000 0.90410 0.00000 0.00000 0.00000 0.90410 0.00000 0.00000 0.90410 0.00000 0.00000 0.00000 -1.80820 0.00000 0.00000 -1.80820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08090 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90159E-01 :EFG004: EFG = 3.50694 *10**21 V / m**2 V20 TOT/SRF= 3.03710 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75347 0.00000 0.00000 -1.75347 0.00000 0.00000 0.00000 -1.75347 0.00000 0.00000 -1.75347 0.00000 0.00000 0.00000 3.50694 0.00000 0.00000 3.50694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.641 0.000 0.000 741.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.743 0.000 0.000 884.743 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654529E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214387E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214387E-02 :DEN : DENSITY INTEGRALS = -19163.467124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83428 v5,v5c,v5x -1.05117 -0.29074 -0.76043 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63484 v5,v5c,v5x 0.33449 0.96933 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470983 -3.3470983 -3.3429958 -3.3429958 -3.3374626 :EIG00006: -3.3365914 -1.9687379 -1.9684955 -1.9679521 -1.9679521 :EIG00011: -1.9678948 -1.9678948 -1.9677438 -1.9677238 -1.9669259 :EIG00016: -1.9668803 -1.7311200 -1.7144512 -0.7940188 -0.6959111 :EIG00021: -0.5449078 -0.5449078 -0.5185165 -0.5098464 -0.5098464 :EIG00026: -0.4254679 -0.2544607 -0.1729392 0.2470025 0.2824984 :EIG00031: 0.2864242 0.3042044 0.3042044 0.3376436 0.3376436 :EIG00036: 0.3431751 0.3926605 0.4131754 0.4131754 0.4139775 :EIG00041: 0.4139775 0.4901101 0.5280068 0.5292774 0.5559073 :EIG00046: 0.5559073 0.5704727 0.6799457 0.7543009 0.7543009 :EIG00051: 0.7581643 0.7835519 0.8346291 0.8348878 0.8365521 :EIG00056: 0.8483901 0.8483901 0.8573673 0.8573673 0.8592031 :EIG00061: 0.8624554 0.8671135 0.8671135 0.8744821 0.8830337 :EIG00066: 0.8830337 0.9004441 0.9362974 0.9634079 0.9931611 :EIG00071: 1.0109416 1.0595273 1.0800670 1.0869765 1.0869765 :EIG00076: 1.1078211 1.1078211 1.1830865 1.2508668 1.2508668 :EIG00081: 1.2674523 1.3574404 1.4378414 1.4617426 1.4617426 :EIG00086: 1.5265395 1.5313086 1.5703379 1.5762948 1.5762948 :EIG00091: 1.6788749 1.6788749 1.6923160 1.7607812 1.8687803 :EIG00096: 1.9084343 1.9084343 1.9482288 1.9675572 1.9675572 :EIG00101: 1.9687303 1.9910510 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369692 0.421784 2.00000000 :BAN00039: 39 0.378364 0.439699 2.00000000 :BAN00040: 40 0.401585 0.441418 2.00000000 :BAN00041: 41 0.413978 0.458438 2.00000000 :BAN00042: 42 0.440676 0.494506 2.00000000 :BAN00043: 43 0.451408 0.528009 2.00000000 :BAN00044: 44 0.460418 0.546869 1.98162193 :BAN00045: 45 0.494602 0.557453 1.93390822 :BAN00046: 46 0.496633 0.557453 1.90568305 :BAN00047: 47 0.514796 0.657800 0.09552169 :BAN00048: 48 0.518027 0.681870 0.08328391 :BAN00049: 49 0.593640 0.754301 0.00000000 :BAN00050: 50 0.594105 0.754301 0.00000000 :BAN00051: 51 0.743818 0.835634 0.00000000 :BAN00052: 52 0.783552 0.836946 0.00000000 :BAN00053: 53 0.822384 0.842314 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1914 0.0261 2.1186 4.3052 0.0000 1.2987 1.2693 1.1721 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3960 6.1191 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.852864 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0639 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3716 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3917 1.5912 0.3958 0.0565 0.4682 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.815858 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421458 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211878 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499201 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.508248 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.825036131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242250969 Ry :2S 001: 2S -59.166169706 Ry :2PP001: 2P* -50.868399895 Ry :2P 001: 2P -49.950975938 Ry :3S 001: 3S -5.836008261 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.507 0.000 0.000 -582.507 :1S 002: 1S -860.072708848 Ry :2S 002: 2S -108.205077846 Ry :2PP002: 2P* -96.561640063 Ry :2P 002: 2P -93.874354745 Ry :3S 002: 3S -12.961917027 Ry :3PP002: 3P* -9.050875475 Ry :3P 002: 3P -8.681824306 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545046517 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.477 0.000 0.000 -763.477 :1S 004: 1S -2844.675398554 Ry :2S 004: 2S -451.659561511 Ry :2PP004: 2P* -425.873871039 Ry :2P 004: 2P -395.508517719 Ry :3S 004: 3S -95.664348059 Ry :3PP004: 3P* -84.798391899 Ry :3P 004: 3P -78.879902721 Ry :3DD004: 3D* -59.858074644 Ry :3D 004: 3D -58.591914729 Ry :4S 004: 4S -18.370200543 Ry :4PP004: 4P* -14.373390636 Ry :4P 004: 4P -13.115627210 Ry :4DD004: 4D* -6.567208108 Ry :4D 004: 4D -6.349092788 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865241 0.000000 14883.110737 14888.975978 :RTO002: 2 39.251499 0.000000 34991.570865 35030.822364 :RTO003: 3 15.200909 0.000000 304.050030 319.250939 :RTO004: 4 321.198635 0.000000 350518.813334 350840.011969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262777 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213402 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006578 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000539 :DIS : CHARGE DISTANCE ( 0.0010781 for atom 1 spin 1) 0.0004732 :BIG check (qbig,qrms,qtot) 0.359D-03 0.448D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10659 DISTAN 0.0003504 :CHARG: CLM CHARGE TOTAL 7.36658 DISTAN 0.0005354 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 1.1308 Expected 0.0667 Next 0.1930 All 1.1259 :INFO : Bounds 0.844D-01 0.200D+00 0.518D+00 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 4.061 RED 1.131 PRED 0.067 NEXT 0.193 :INFO : DMIXM and Projections 0.844D-01 0.193D+00 :DIRP : |BROYD|= 0.536D-02 |PRATT|= 0.465D-03 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.200D-01 |PRATT|= 0.195D-02 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212992 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.134 0.000 0.000 159.134 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.266 0.000 0.000 121.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.134 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.134000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.266000000 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 = 0.55080E+00 :EFG001: EFG = 0.84885 *10**21 V / m**2 V20 TOT/SRF= 0.73513 -0.03499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42442 0.00000 0.00000 -0.42442 0.00000 0.00000 0.00000 -0.42442 0.00000 0.00000 -0.42442 0.00000 0.00000 0.00000 0.84885 0.00000 0.00000 0.84885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84153 *10**21 V / m**2 V20 TOT/SRF= -1.59481 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92077 0.00000 0.00000 0.92077 0.00000 0.00000 0.00000 0.92077 0.00000 0.00000 0.92077 0.00000 0.00000 0.00000 -1.84153 0.00000 0.00000 -1.84153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08277 *10**21 V / m**2 V20 TOT/SRF= 0.93771 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54138 0.00000 0.00000 -0.54138 0.00000 0.00000 0.00000 -0.54138 0.00000 0.00000 -0.54138 0.00000 0.00000 0.00000 1.08277 0.00000 0.00000 1.08277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90282E-01 :EFG004: EFG = 3.53530 *10**21 V / m**2 V20 TOT/SRF= 3.06166 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76765 0.00000 0.00000 -1.76765 0.00000 0.00000 0.00000 -1.76765 0.00000 0.00000 -1.76765 0.00000 0.00000 0.00000 3.53530 0.00000 0.00000 3.53530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.788 0.000 0.000 741.788 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 883.901 0.000 0.000 883.901 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550099E-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 0.4213538E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213538E-02 :DEN : DENSITY INTEGRALS = -19163.489016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05158 -0.29123 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96939 -0.63483 v5,v5c,v5x 0.33456 0.96939 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472350 -3.3472350 -3.3431321 -3.3431321 -3.3374608 :EIG00006: -3.3365895 -1.9685577 -1.9683153 -1.9677764 -1.9677764 :EIG00011: -1.9677191 -1.9677191 -1.9675636 -1.9675437 -1.9667494 :EIG00016: -1.9667037 -1.7310184 -1.7143517 -0.7938747 -0.6957456 :EIG00021: -0.5447909 -0.5447909 -0.5184288 -0.5097326 -0.5097326 :EIG00026: -0.4253700 -0.2544815 -0.1729078 0.2470853 0.2824746 :EIG00031: 0.2865859 0.3043490 0.3043490 0.3376235 0.3376235 :EIG00036: 0.3431151 0.3924877 0.4131428 0.4131428 0.4141111 :EIG00041: 0.4141111 0.4900872 0.5278105 0.5292873 0.5558453 :EIG00046: 0.5558453 0.5703262 0.6799965 0.7543384 0.7543384 :EIG00051: 0.7582445 0.7836486 0.8345330 0.8349893 0.8365786 :EIG00056: 0.8484863 0.8484863 0.8574519 0.8574519 0.8592955 :EIG00061: 0.8625145 0.8671950 0.8671950 0.8745722 0.8831304 :EIG00066: 0.8831304 0.9005672 0.9363596 0.9635078 0.9932420 :EIG00071: 1.0110669 1.0595374 1.0801687 1.0869996 1.0869996 :EIG00076: 1.1078855 1.1078855 1.1831834 1.2509265 1.2509265 :EIG00081: 1.2675348 1.3574441 1.4378856 1.4617802 1.4617802 :EIG00086: 1.5265246 1.5313916 1.5703485 1.5762848 1.5762848 :EIG00091: 1.6789771 1.6789771 1.6921939 1.7608372 1.8687911 :EIG00096: 1.9084474 1.9084474 1.9483330 1.9676233 1.9676233 :EIG00101: 1.9687765 1.9911108 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369663 0.421923 2.00000000 :BAN00039: 39 0.378384 0.439638 2.00000000 :BAN00040: 40 0.401719 0.441328 2.00000000 :BAN00041: 41 0.414111 0.458311 2.00000000 :BAN00042: 42 0.440575 0.494481 2.00000000 :BAN00043: 43 0.451392 0.527813 2.00000000 :BAN00044: 44 0.460437 0.546893 1.98154510 :BAN00045: 45 0.494499 0.557394 1.93400349 :BAN00046: 46 0.496554 0.557394 1.90546376 :BAN00047: 47 0.514683 0.657802 0.09560273 :BAN00048: 48 0.517941 0.681906 0.08338492 :BAN00049: 49 0.593544 0.754338 0.00000000 :BAN00050: 50 0.594010 0.754338 0.00000000 :BAN00051: 51 0.743860 0.835724 0.00000000 :BAN00052: 52 0.783649 0.837047 0.00000000 :BAN00053: 53 0.822471 0.842412 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1924 0.0261 2.1186 4.3053 0.0000 1.2986 1.2702 1.1723 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3960 6.1200 0.4815 0.0200 0.4230 :VZZ001: EFG INSIDE SPHERE 1 = 0.891513 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3917 1.5908 0.3958 0.0565 0.4681 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.811786 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3055 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.212151 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499129 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7716 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3260 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.513737 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.820017818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0812928387 = 26.1628257309 sum_i Sigma_oo(i)*n(i)/2= 81.8502774941 *n/2= 81.8625713712 :EORB -0.702835042448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242208866 Ry :2S 001: 2S -59.166117518 Ry :2PP001: 2P* -50.868345603 Ry :2P 001: 2P -49.950921895 Ry :3S 001: 3S -5.836089527 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.676 0.000 0.000 -581.676 :1S 002: 1S -860.072415823 Ry :2S 002: 2S -108.204833565 Ry :2PP002: 2P* -96.561388434 Ry :2P 002: 2P -93.874104089 Ry :3S 002: 3S -12.961730718 Ry :3PP002: 3P* -9.050689926 Ry :3P 002: 3P -8.681639807 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544869917 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.532 0.000 0.000 -762.532 :1S 004: 1S -2844.675306579 Ry :2S 004: 2S -451.659478298 Ry :2PP004: 2P* -425.873786220 Ry :2P 004: 2P -395.508433479 Ry :3S 004: 3S -95.664275588 Ry :3PP004: 3P* -84.798318905 Ry :3P 004: 3P -78.879830164 Ry :3DD004: 3D* -59.858000892 Ry :3D 004: 3D -58.591841147 Ry :4S 004: 4S -18.370128481 Ry :4PP004: 4P* -14.373317777 Ry :4P 004: 4P -13.115553528 Ry :4DD004: 4D* -6.567132353 Ry :4D 004: 4D -6.349016741 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866701 0.000000 14883.107747 14888.974448 :RTO002: 2 39.249793 0.000000 34991.568304 35030.818096 :RTO003: 3 15.200825 0.000000 304.050007 319.250832 :RTO004: 4 321.199861 0.000000 350518.816612 350840.016472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212852 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212992 :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 = 0.0002730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001620 :DIS : CHARGE DISTANCE ( 0.0002730 for atom 1 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.910D-04 0.122D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10632 DISTAN 0.0001437 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000825 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.3098 Expected 0.1930 Next 0.9707 All 0.1755 :INFO : Bounds 0.169D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 0.310 PRED 0.193 NEXT 0.971 :INFO : DMIXM and Projections 0.103D+00 0.971D+00 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.214D-03 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.658D-03 |PRATT|= 0.416D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212962 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.112 0.000 0.000 160.112 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 0.000 160.112 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 160.112000000 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 -------- --------- :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 = 0.55079E+00 :EFG001: EFG = 0.84649 *10**21 V / m**2 V20 TOT/SRF= 0.73308 -0.03500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42324 0.00000 0.00000 -0.42324 0.00000 0.00000 0.00000 -0.42324 0.00000 0.00000 -0.42324 0.00000 0.00000 0.00000 0.84649 0.00000 0.00000 0.84649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84232 *10**21 V / m**2 V20 TOT/SRF= -1.59550 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92116 0.00000 0.00000 0.92116 0.00000 0.00000 0.00000 0.92116 0.00000 0.00000 0.92116 0.00000 0.00000 0.00000 -1.84232 0.00000 0.00000 -1.84232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08289 *10**21 V / m**2 V20 TOT/SRF= 0.93781 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54145 0.00000 0.00000 -0.54145 0.00000 0.00000 0.00000 -0.54145 0.00000 0.00000 -0.54145 0.00000 0.00000 0.00000 1.08289 0.00000 0.00000 1.08289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90286E-01 :EFG004: EFG = 3.53428 *10**21 V / m**2 V20 TOT/SRF= 3.06078 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76714 0.00000 0.00000 -1.76714 0.00000 0.00000 0.00000 -1.76714 0.00000 0.00000 -1.76714 0.00000 0.00000 0.00000 3.53428 0.00000 0.00000 3.53428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.924 0.000 0.000 741.924 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.369 0.000 0.000 884.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653530E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653530E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213813E-02 :DEN : DENSITY INTEGRALS = -19163.489590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63571 0.19858 -0.83429 v5,v5c,v5x -1.05159 -0.29124 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96939 -0.63483 v5,v5c,v5x 0.33456 0.96939 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472341 -3.3472341 -3.3431311 -3.3431311 -3.3374578 :EIG00006: -3.3365864 -1.9685778 -1.9683354 -1.9677959 -1.9677959 :EIG00011: -1.9677386 -1.9677386 -1.9675839 -1.9675640 -1.9667687 :EIG00016: -1.9667230 -1.7310139 -1.7143471 -0.7938724 -0.6957445 :EIG00021: -0.5447870 -0.5447870 -0.5184243 -0.5097285 -0.5097285 :EIG00026: -0.4253669 -0.2544860 -0.1729122 0.2470856 0.2824725 :EIG00031: 0.2865873 0.3043511 0.3043511 0.3376216 0.3376216 :EIG00036: 0.3431137 0.3924850 0.4131398 0.4131398 0.4141126 :EIG00041: 0.4141126 0.4900876 0.5278094 0.5292878 0.5558444 :EIG00046: 0.5558444 0.5703252 0.6799965 0.7543382 0.7543382 :EIG00051: 0.7582477 0.7836530 0.8345335 0.8349960 0.8365788 :EIG00056: 0.8484931 0.8484931 0.8574589 0.8574589 0.8593027 :EIG00061: 0.8625208 0.8672022 0.8672022 0.8745790 0.8831373 :EIG00066: 0.8831373 0.9005714 0.9363646 0.9635114 0.9932455 :EIG00071: 1.0110710 1.0595362 1.0801689 1.0869997 1.0869997 :EIG00076: 1.1078874 1.1078874 1.1831848 1.2509271 1.2509271 :EIG00081: 1.2675353 1.3574447 1.4378839 1.4617804 1.4617804 :EIG00086: 1.5265231 1.5313949 1.5703460 1.5762849 1.5762849 :EIG00091: 1.6789786 1.6789786 1.6921933 1.7608375 1.8687918 :EIG00096: 1.9084486 1.9084486 1.9483343 1.9676231 1.9676231 :EIG00101: 1.9687786 1.9911132 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369662 0.421924 2.00000000 :BAN00039: 39 0.378384 0.439638 2.00000000 :BAN00040: 40 0.401720 0.441327 2.00000000 :BAN00041: 41 0.414113 0.458310 2.00000000 :BAN00042: 42 0.440574 0.494482 2.00000000 :BAN00043: 43 0.451392 0.527812 2.00000000 :BAN00044: 44 0.460436 0.546893 1.98154427 :BAN00045: 45 0.494498 0.557393 1.93400441 :BAN00046: 46 0.496553 0.557393 1.90546274 :BAN00047: 47 0.514682 0.657801 0.09560232 :BAN00048: 48 0.517941 0.681905 0.08338625 :BAN00049: 49 0.593544 0.754338 0.00000000 :BAN00050: 50 0.594010 0.754338 0.00000000 :BAN00051: 51 0.743860 0.835731 0.00000000 :BAN00052: 52 0.783653 0.837054 0.00000000 :BAN00053: 53 0.822476 0.842419 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1930 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1206 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.925983 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.777481 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421229 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3055 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212143 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 1.6796 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 -1.7067 4.7716 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512068 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820400608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242181085 Ry :2S 001: 2S -59.166096945 Ry :2PP001: 2P* -50.868323972 Ry :2P 001: 2P -49.950900360 Ry :3S 001: 3S -5.836087279 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.786 0.000 0.000 -581.786 :1S 002: 1S -860.072458508 Ry :2S 002: 2S -108.204868262 Ry :2PP002: 2P* -96.561424446 Ry :2P 002: 2P -93.874139925 Ry :3S 002: 3S -12.961751796 Ry :3PP002: 3P* -9.050710842 Ry :3P 002: 3P -8.681660465 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544870034 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.980 0.000 0.000 -762.980 :1S 004: 1S -2844.675281600 Ry :2S 004: 2S -451.659454906 Ry :2PP004: 2P* -425.873762385 Ry :2P 004: 2P -395.508409794 Ry :3S 004: 3S -95.664257004 Ry :3PP004: 3P* -84.798300078 Ry :3P 004: 3P -78.879811610 Ry :3DD004: 3D* -59.857981599 Ry :3D 004: 3D -58.591821949 Ry :4S 004: 4S -18.370117159 Ry :4PP004: 4P* -14.373306763 Ry :4P 004: 4P -13.115542953 Ry :4DD004: 4D* -6.567122523 Ry :4D 004: 4D -6.349007044 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866977 0.000000 14883.107542 14888.974519 :RTO002: 2 39.249850 0.000000 34991.568731 35030.818581 :RTO003: 3 15.200834 0.000000 304.050008 319.250842 :RTO004: 4 321.200388 0.000000 350518.816548 350840.016936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212294 :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= 12.4254155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212962 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000668 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001153 :DIS : CHARGE DISTANCE ( 0.0005939 for atom 1 spin 1) 0.0002166 :BIG check (qbig,qrms,qtot) 0.198D-03 0.218D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10643 DISTAN 0.0001764 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002090 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 1.9897 Expected 0.9707 Next 0.4216 All 2.2656 :INFO : Bounds 0.515D-01 0.200D+00 0.237D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.690 RED 1.990 PRED 0.971 NEXT 0.422 :INFO : DMIXM and Projections 0.515D-01 0.422D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.130D-03 ANGLE= 135.4 DEGREES :DIRB : |BROYD|= 0.390D-03 |PRATT|= 0.470D-03 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265249 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213010 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.138 0.000 0.000 160.138 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 0.000 160.138 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 160.138000000 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 -------- --------- :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 = 0.55079E+00 :EFG001: EFG = 0.84676 *10**21 V / m**2 V20 TOT/SRF= 0.73332 -0.03500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42338 0.00000 0.00000 -0.42338 0.00000 0.00000 0.00000 -0.42338 0.00000 0.00000 -0.42338 0.00000 0.00000 0.00000 0.84676 0.00000 0.00000 0.84676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84179 *10**21 V / m**2 V20 TOT/SRF= -1.59504 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92089 0.00000 0.00000 0.92089 0.00000 0.00000 0.00000 0.92089 0.00000 0.00000 0.92089 0.00000 0.00000 0.00000 -1.84179 0.00000 0.00000 -1.84179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.08288 *10**21 V / m**2 V20 TOT/SRF= 0.93780 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54144 0.00000 0.00000 -0.54144 0.00000 0.00000 0.00000 -0.54144 0.00000 0.00000 -0.54144 0.00000 0.00000 0.00000 1.08288 0.00000 0.00000 1.08288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90287E-01 :EFG004: EFG = 3.53468 *10**21 V / m**2 V20 TOT/SRF= 3.06113 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76734 0.00000 0.00000 -1.76734 0.00000 0.00000 0.00000 -1.76734 0.00000 0.00000 -1.76734 0.00000 0.00000 0.00000 3.53468 0.00000 0.00000 3.53468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.901 0.000 0.000 741.901 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 884.199 0.000 0.000 884.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653563E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213709E-02 :DEN : DENSITY INTEGRALS = -19163.489453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05159 -0.29125 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96939 -0.63483 v5,v5c,v5x 0.33456 0.96939 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472413 -3.3472413 -3.3431383 -3.3431383 -3.3374632 :EIG00006: -3.3365919 -1.9685652 -1.9683228 -1.9677836 -1.9677836 :EIG00011: -1.9677263 -1.9677263 -1.9675712 -1.9675513 -1.9667564 :EIG00016: -1.9667107 -1.7310144 -1.7143479 -0.7938677 -0.6957374 :EIG00021: -0.5447865 -0.5447865 -0.5184248 -0.5097284 -0.5097284 :EIG00026: -0.4253654 -0.2544847 -0.1729102 0.2470887 0.2824721 :EIG00031: 0.2865930 0.3043560 0.3043560 0.3376206 0.3376206 :EIG00036: 0.3431130 0.3924798 0.4131392 0.4131392 0.4141177 :EIG00041: 0.4141177 0.4900842 0.5278029 0.5292855 0.5558411 :EIG00046: 0.5558411 0.5703189 0.6799978 0.7543373 0.7543373 :EIG00051: 0.7582469 0.7836522 0.8345304 0.8349942 0.8365793 :EIG00056: 0.8484907 0.8484907 0.8574562 0.8574562 0.8593000 :EIG00061: 0.8625182 0.8671991 0.8671991 0.8745766 0.8831347 :EIG00066: 0.8831347 0.9005721 0.9363625 0.9635120 0.9932451 :EIG00071: 1.0110718 1.0595367 1.0801713 1.0870002 1.0870002 :EIG00076: 1.1078881 1.1078881 1.1831864 1.2509284 1.2509284 :EIG00081: 1.2675374 1.3574444 1.4378850 1.4617812 1.4617812 :EIG00086: 1.5265222 1.5313956 1.5703468 1.5762844 1.5762844 :EIG00091: 1.6789810 1.6789810 1.6921918 1.7608378 1.8687922 :EIG00096: 1.9084483 1.9084483 1.9483354 1.9676247 1.9676247 :EIG00101: 1.9687791 1.9911134 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369661 0.421929 2.00000000 :BAN00039: 39 0.378385 0.439634 2.00000000 :BAN00040: 40 0.401725 0.441324 2.00000000 :BAN00041: 41 0.414118 0.458305 2.00000000 :BAN00042: 42 0.440571 0.494478 2.00000000 :BAN00043: 43 0.451390 0.527806 2.00000000 :BAN00044: 44 0.460437 0.546892 1.98154324 :BAN00045: 45 0.494492 0.557390 1.93400819 :BAN00046: 46 0.496549 0.557390 1.90545886 :BAN00047: 47 0.514678 0.657800 0.09560403 :BAN00048: 48 0.517937 0.681906 0.08338567 :BAN00049: 49 0.593539 0.754337 0.00000000 :BAN00050: 50 0.594005 0.754337 0.00000000 :BAN00051: 51 0.743859 0.835729 0.00000000 :BAN00052: 52 0.783652 0.837052 0.00000000 :BAN00053: 53 0.822474 0.842417 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1930 0.0261 2.1185 4.3053 0.0000 1.2970 1.2712 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1207 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.926388 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.777271 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421210 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3055 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212186 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499060 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2737 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512091 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820193894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242197757 Ry :2S 001: 2S -59.166110498 Ry :2PP001: 2P* -50.868337939 Ry :2P 001: 2P -49.950914291 Ry :3S 001: 3S -5.836094153 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.757 0.000 0.000 -581.757 :1S 002: 1S -860.072431779 Ry :2S 002: 2S -108.204845913 Ry :2PP002: 2P* -96.561401338 Ry :2P 002: 2P -93.874116919 Ry :3S 002: 3S -12.961738506 Ry :3PP002: 3P* -9.050697660 Ry :3P 002: 3P -8.681647461 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544858501 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.824 0.000 0.000 -762.824 :1S 004: 1S -2844.675293937 Ry :2S 004: 2S -451.659466529 Ry :2PP004: 2P* -425.873774196 Ry :2P 004: 2P -395.508421540 Ry :3S 004: 3S -95.664266519 Ry :3PP004: 3P* -84.798309702 Ry :3P 004: 3P -78.879821106 Ry :3DD004: 3D* -59.857991429 Ry :3D 004: 3D -58.591831735 Ry :4S 004: 4S -18.370122883 Ry :4PP004: 4P* -14.373312311 Ry :4P 004: 4P -13.115548256 Ry :4DD004: 4D* -6.567127366 Ry :4D 004: 4D -6.349011808 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866984 0.000000 14883.107638 14888.974622 :RTO002: 2 39.249749 0.000000 34991.568429 35030.818179 :RTO003: 3 15.200811 0.000000 304.050003 319.250814 :RTO004: 4 321.200619 0.000000 350518.816851 350840.017470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212103 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265249 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213010 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000876 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001215 :DIS : CHARGE DISTANCE ( 0.0006484 for atom 1 spin 1) 0.0002409 :BIG check (qbig,qrms,qtot) 0.216D-03 0.238D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10655 DISTAN 0.0001856 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002231 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0599 Expected 0.4216 Next 0.2896 All 1.0661 :INFO : Bounds 0.483D-01 0.200D+00 0.345D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 1.060 PRED 0.422 NEXT 0.290 :INFO : DMIXM and Projections 0.483D-01 0.290D+00 :DIRP : |BROYD|= 0.674D-03 |PRATT|= 0.127D-03 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.469D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.144 0.000 0.000 160.144 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 0.000 160.144 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 160.144000000 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 -------- --------- :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 = 0.55079E+00 :EFG001: EFG = 0.84504 *10**21 V / m**2 V20 TOT/SRF= 0.73183 -0.03500 V22 TOT/SRF= 0.00000 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 0.84504 0.00000 0.00000 0.84504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84549 *10**21 V / m**2 V20 TOT/SRF= -1.59824 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92274 0.00000 0.00000 0.92274 0.00000 0.00000 0.00000 0.92274 0.00000 0.00000 0.92274 0.00000 0.00000 0.00000 -1.84549 0.00000 0.00000 -1.84549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08292 *10**21 V / m**2 V20 TOT/SRF= 0.93784 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54146 0.00000 0.00000 -0.54146 0.00000 0.00000 0.00000 -0.54146 0.00000 0.00000 -0.54146 0.00000 0.00000 0.00000 1.08292 0.00000 0.00000 1.08292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90283E-01 :EFG004: EFG = 3.53384 *10**21 V / m**2 V20 TOT/SRF= 3.06039 0.01234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76692 0.00000 0.00000 -1.76692 0.00000 0.00000 0.00000 -1.76692 0.00000 0.00000 -1.76692 0.00000 0.00000 0.00000 3.53384 0.00000 0.00000 3.53384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.037 0.000 0.000 742.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.935 0.000 0.000 884.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214131E-02 :DEN : DENSITY INTEGRALS = -19163.490375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19856 -0.83429 v5,v5c,v5x -1.05159 -0.29124 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96938 -0.63483 v5,v5c,v5x 0.33455 0.96938 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472196 -3.3472196 -3.3431165 -3.3431165 -3.3374453 :EIG00006: -3.3365739 -1.9686056 -1.9683633 -1.9678228 -1.9678228 :EIG00011: -1.9677655 -1.9677655 -1.9676118 -1.9675919 -1.9667953 :EIG00016: -1.9667496 -1.7310110 -1.7143436 -0.7938859 -0.6957648 :EIG00021: -0.5447869 -0.5447869 -0.5184222 -0.5097274 -0.5097274 :EIG00026: -0.4253708 -0.2544905 -0.1729164 0.2470763 0.2824720 :EIG00031: 0.2865715 0.3043371 0.3043371 0.3376225 0.3376225 :EIG00036: 0.3431116 0.3924930 0.4131397 0.4131397 0.4140976 :EIG00041: 0.4140976 0.4900943 0.5278203 0.5292928 0.5558499 :EIG00046: 0.5558499 0.5703375 0.6799933 0.7543411 0.7543411 :EIG00051: 0.7582508 0.7836570 0.8345379 0.8350029 0.8365768 :EIG00056: 0.8485021 0.8485021 0.8574681 0.8574681 0.8593127 :EIG00061: 0.8625294 0.8672124 0.8672124 0.8745876 0.8831467 :EIG00066: 0.8831467 0.9005712 0.9363713 0.9635108 0.9932477 :EIG00071: 1.0110707 1.0595330 1.0801631 1.0869971 1.0869971 :EIG00076: 1.1078852 1.1078852 1.1831802 1.2509238 1.2509238 :EIG00081: 1.2675297 1.3574437 1.4378814 1.4617778 1.4617778 :EIG00086: 1.5265242 1.5313938 1.5703433 1.5762837 1.5762837 :EIG00091: 1.6789730 1.6789730 1.6921919 1.7608365 1.8687888 :EIG00096: 1.9084480 1.9084480 1.9483323 1.9676189 1.9676189 :EIG00101: 1.9687767 1.9911115 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369661 0.421908 2.00000000 :BAN00039: 39 0.378377 0.439644 2.00000000 :BAN00040: 40 0.401704 0.441333 2.00000000 :BAN00041: 41 0.414098 0.458318 2.00000000 :BAN00042: 42 0.440580 0.494488 2.00000000 :BAN00043: 43 0.451396 0.527823 2.00000000 :BAN00044: 44 0.460432 0.546895 1.98154530 :BAN00045: 45 0.494507 0.557397 1.93399761 :BAN00046: 46 0.496561 0.557397 1.90546759 :BAN00047: 47 0.514688 0.657804 0.09559952 :BAN00048: 48 0.517949 0.681903 0.08338998 :BAN00049: 49 0.593554 0.754341 0.00000000 :BAN00050: 50 0.594019 0.754341 0.00000000 :BAN00051: 51 0.743864 0.835738 0.00000000 :BAN00052: 52 0.783657 0.837061 0.00000000 :BAN00053: 53 0.822483 0.842426 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04053 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1929 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.925611 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.777883 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3055 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212003 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512247 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820942634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242145867 Ry :2S 001: 2S -59.166064401 Ry :2PP001: 2P* -50.868290981 Ry :2P 001: 2P -49.950867409 Ry :3S 001: 3S -5.836072343 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.867 0.000 0.000 -581.867 :1S 002: 1S -860.072524945 Ry :2S 002: 2S -108.204923031 Ry :2PP002: 2P* -96.561481277 Ry :2P 002: 2P -93.874196481 Ry :3S 002: 3S -12.961781141 Ry :3PP002: 3P* -9.050739898 Ry :3P 002: 3P -8.681689029 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544902952 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.496 0.000 0.000 -763.496 :1S 004: 1S -2844.675245259 Ry :2S 004: 2S -451.659420175 Ry :2PP004: 2P* -425.873727209 Ry :2P 004: 2P -395.508374770 Ry :3S 004: 3S -95.664227596 Ry :3PP004: 3P* -84.798270389 Ry :3P 004: 3P -78.879782262 Ry :3DD004: 3D* -59.857951379 Ry :3D 004: 3D -58.591791839 Ry :4S 004: 4S -18.370098490 Ry :4PP004: 4P* -14.373288627 Ry :4P 004: 4P -13.115525544 Ry :4DD004: 4D* -6.567106503 Ry :4D 004: 4D -6.348991259 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867013 0.000000 14883.107331 14888.974343 :RTO002: 2 39.249992 0.000000 34991.569569 35030.819561 :RTO003: 3 15.200902 0.000000 304.050020 319.250922 :RTO004: 4 321.199640 0.000000 350518.815654 350840.015294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964899 :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 = 0.0000696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001011 :DIS : CHARGE DISTANCE ( 0.0004746 for atom 1 spin 1) 0.0001646 :BIG check (qbig,qrms,qtot) 0.158D-03 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10595 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0001761 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.8146 Expected 0.2896 Next 0.2664 All 0.7929 :INFO : Bounds 0.609D-01 0.200D+00 0.375D+00 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 0.815 PRED 0.290 NEXT 0.266 :INFO : DMIXM and Projections 0.609D-01 0.266D+00 :DIRP : |BROYD|= 0.623D-03 |PRATT|= 0.132D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.469D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212917 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.170 0.000 0.000 160.170 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 0.000 160.170 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 160.170000000 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 -------- --------- :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 = 0.55078E+00 :EFG001: EFG = 0.84542 *10**21 V / m**2 V20 TOT/SRF= 0.73216 -0.03499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42271 0.00000 0.00000 -0.42271 0.00000 0.00000 0.00000 -0.42271 0.00000 0.00000 -0.42271 0.00000 0.00000 0.00000 0.84542 0.00000 0.00000 0.84542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84580 *10**21 V / m**2 V20 TOT/SRF= -1.59851 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92290 0.00000 0.00000 0.92290 0.00000 0.00000 0.00000 0.92290 0.00000 0.00000 0.92290 0.00000 0.00000 0.00000 -1.84580 0.00000 0.00000 -1.84580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.08266 *10**21 V / m**2 V20 TOT/SRF= 0.93761 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54133 0.00000 0.00000 -0.54133 0.00000 0.00000 0.00000 -0.54133 0.00000 0.00000 -0.54133 0.00000 0.00000 0.00000 1.08266 0.00000 0.00000 1.08266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90267E-01 :EFG004: EFG = 3.53118 *10**21 V / m**2 V20 TOT/SRF= 3.05809 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76559 0.00000 0.00000 -1.76559 0.00000 0.00000 0.00000 -1.76559 0.00000 0.00000 -1.76559 0.00000 0.00000 0.00000 3.53118 0.00000 0.00000 3.53118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.237 0.000 0.000 742.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.561 0.000 0.000 885.561 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653559E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653559E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214493E-02 :DEN : DENSITY INTEGRALS = -19163.488402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19855 -0.83429 v5,v5c,v5x -1.05157 -0.29122 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96936 -0.63483 v5,v5c,v5x 0.33454 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472197 -3.3472197 -3.3431167 -3.3431167 -3.3374554 :EIG00006: -3.3365840 -1.9686100 -1.9683676 -1.9678260 -1.9678260 :EIG00011: -1.9677687 -1.9677687 -1.9676163 -1.9675963 -1.9667982 :EIG00016: -1.9667526 -1.7310214 -1.7143536 -0.7939040 -0.6957856 :EIG00021: -0.5447992 -0.5447992 -0.5184330 -0.5097390 -0.5097390 :EIG00026: -0.4253830 -0.2544925 -0.1729174 0.2470626 0.2824682 :EIG00031: 0.2865520 0.3043189 0.3043189 0.3376170 0.3376170 :EIG00036: 0.3431053 0.3924937 0.4131363 0.4131363 0.4140796 :EIG00041: 0.4140796 0.4900864 0.5278214 0.5292856 0.5558450 :EIG00046: 0.5558450 0.5703383 0.6799865 0.7543368 0.7543368 :EIG00051: 0.7582411 0.7836484 0.8345355 0.8349945 0.8365692 :EIG00056: 0.8484957 0.8484957 0.8574620 0.8574620 0.8593068 :EIG00061: 0.8625240 0.8672063 0.8672063 0.8745811 0.8831401 :EIG00066: 0.8831401 0.9005596 0.9363647 0.9635001 0.9932396 :EIG00071: 1.0110586 1.0595236 1.0801508 1.0869889 1.0869889 :EIG00076: 1.1078747 1.1078747 1.1831655 1.2509160 1.2509160 :EIG00081: 1.2675181 1.3574343 1.4378744 1.4617696 1.4617696 :EIG00086: 1.5265197 1.5313841 1.5703381 1.5762754 1.5762754 :EIG00091: 1.6789615 1.6789615 1.6921888 1.7608262 1.8687798 :EIG00096: 1.9084400 1.9084400 1.9483190 1.9676092 1.9676092 :EIG00101: 1.9687676 1.9910992 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369656 0.421890 2.00000000 :BAN00039: 39 0.378367 0.439639 2.00000000 :BAN00040: 40 0.401686 0.441328 2.00000000 :BAN00041: 41 0.414080 0.458316 2.00000000 :BAN00042: 42 0.440575 0.494480 2.00000000 :BAN00043: 43 0.451391 0.527824 2.00000000 :BAN00044: 44 0.460426 0.546888 1.98154903 :BAN00045: 45 0.494506 0.557392 1.93399665 :BAN00046: 46 0.496558 0.557392 1.90547647 :BAN00047: 47 0.514686 0.657799 0.09559468 :BAN00048: 48 0.517945 0.681897 0.08338318 :BAN00049: 49 0.593551 0.754337 0.00000000 :BAN00050: 50 0.594017 0.754337 0.00000000 :BAN00051: 51 0.743860 0.835730 0.00000000 :BAN00052: 52 0.783648 0.837053 0.00000000 :BAN00053: 53 0.822475 0.842419 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1929 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.922862 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.777874 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211888 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 3.3657 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512332 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.821635552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242188929 Ry :2S 001: 2S -59.166086704 Ry :2PP001: 2P* -50.868316177 Ry :2P 001: 2P -49.950892344 Ry :3S 001: 3S -5.836075885 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.029 0.000 0.000 -582.029 :1S 002: 1S -860.072548241 Ry :2S 002: 2S -108.204938591 Ry :2PP002: 2P* -96.561498094 Ry :2P 002: 2P -93.874213132 Ry :3S 002: 3S -12.961785425 Ry :3PP002: 3P* -9.050744115 Ry :3P 002: 3P -8.681693073 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544920741 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.105 0.000 0.000 -764.105 :1S 004: 1S -2844.675253100 Ry :2S 004: 2S -451.659424621 Ry :2PP004: 2P* -425.873732291 Ry :2P 004: 2P -395.508379623 Ry :3S 004: 3S -95.664227844 Ry :3PP004: 3P* -84.798270835 Ry :3P 004: 3P -78.879782551 Ry :3DD004: 3D* -59.857952117 Ry :3D 004: 3D -58.591792513 Ry :4S 004: 4S -18.370099279 Ry :4PP004: 4P* -14.373289727 Ry :4P 004: 4P -13.115526977 Ry :4DD004: 4D* -6.567108725 Ry :4D 004: 4D -6.348993596 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867021 0.000000 14883.107980 14888.975001 :RTO002: 2 39.249785 0.000000 34991.570002 35030.819786 :RTO003: 3 15.200899 0.000000 304.050018 319.250917 :RTO004: 4 321.199164 0.000000 350518.815291 350840.014455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213042 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212917 :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 = 0.0004445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0004445 for atom 1 spin 1) 0.0001494 :BIG check (qbig,qrms,qtot) 0.148D-03 0.161D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10559 DISTAN 0.0001247 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001616 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.8611 Expected 0.2664 Next 0.1909 All 0.9092 :INFO : Bounds 0.670D-01 0.200D+00 0.524D+00 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 3.564 RED 0.861 PRED 0.266 NEXT 0.191 :INFO : DMIXM and Projections 0.670D-01 0.191D+00 :DIRP : |BROYD|= 0.678D-03 |PRATT|= 0.115D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.468D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213116 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.208 0.000 0.000 160.208 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.456 0.000 0.000 121.456 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.208 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.456 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.208000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.456000000 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 = 0.55077E+00 :EFG001: EFG = 0.84493 *10**21 V / m**2 V20 TOT/SRF= 0.73173 -0.03497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42246 0.00000 0.00000 -0.42246 0.00000 0.00000 0.00000 -0.42246 0.00000 0.00000 -0.42246 0.00000 0.00000 0.00000 0.84493 0.00000 0.00000 0.84493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84402 *10**21 V / m**2 V20 TOT/SRF= -1.59697 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92201 0.00000 0.00000 0.92201 0.00000 0.00000 0.00000 0.92201 0.00000 0.00000 0.92201 0.00000 0.00000 0.00000 -1.84402 0.00000 0.00000 -1.84402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08234 *10**21 V / m**2 V20 TOT/SRF= 0.93733 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54117 0.00000 0.00000 -0.54117 0.00000 0.00000 0.00000 -0.54117 0.00000 0.00000 -0.54117 0.00000 0.00000 0.00000 1.08234 0.00000 0.00000 1.08234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90249E-01 :EFG004: EFG = 3.52815 *10**21 V / m**2 V20 TOT/SRF= 3.05546 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76407 0.00000 0.00000 -1.76407 0.00000 0.00000 0.00000 -1.76407 0.00000 0.00000 -1.76407 0.00000 0.00000 0.00000 3.52815 0.00000 0.00000 3.52815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.467 0.000 0.000 742.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.960 0.000 0.000 885.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552224E-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 0.4214833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214833E-02 :DEN : DENSITY INTEGRALS = -19163.486284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05155 -0.29120 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -1.9750 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: -3.3472225 -3.3472225 -3.3431194 -3.3431194 -3.3374644 :EIG00006: -3.3365931 -1.9686095 -1.9683671 -1.9678247 -1.9678247 :EIG00011: -1.9677674 -1.9677674 -1.9676160 -1.9675960 -1.9667968 :EIG00016: -1.9667511 -1.7310333 -1.7143653 -0.7939180 -0.6957993 :EIG00021: -0.5448124 -0.5448124 -0.5184456 -0.5097520 -0.5097520 :EIG00026: -0.4253946 -0.2544963 -0.1729202 0.2470507 0.2824625 :EIG00031: 0.2865373 0.3043051 0.3043051 0.3376102 0.3376102 :EIG00036: 0.3430983 0.3924909 0.4131313 0.4131313 0.4140669 :EIG00041: 0.4140669 0.4900772 0.5278192 0.5292770 0.5558384 :EIG00046: 0.5558384 0.5703356 0.6799787 0.7543311 0.7543311 :EIG00051: 0.7582288 0.7836370 0.8345307 0.8349843 0.8365596 :EIG00056: 0.8484868 0.8484868 0.8574529 0.8574529 0.8592979 :EIG00061: 0.8625156 0.8671971 0.8671971 0.8745720 0.8831310 :EIG00066: 0.8831310 0.9005466 0.9363558 0.9634882 0.9932295 :EIG00071: 1.0110455 1.0595127 1.0801381 1.0869792 1.0869792 :EIG00076: 1.1078631 1.1078631 1.1831500 1.2509075 1.2509075 :EIG00081: 1.2675066 1.3574224 1.4378649 1.4617595 1.4617595 :EIG00086: 1.5265124 1.5313727 1.5703302 1.5762646 1.5762646 :EIG00091: 1.6789502 1.6789502 1.6921843 1.7608127 1.8687694 :EIG00096: 1.9084292 1.9084292 1.9483031 1.9675984 1.9675984 :EIG00101: 1.9687570 1.9910859 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369649 0.421877 2.00000000 :BAN00039: 39 0.378358 0.439632 2.00000000 :BAN00040: 40 0.401673 0.441321 2.00000000 :BAN00041: 41 0.414067 0.458312 2.00000000 :BAN00042: 42 0.440569 0.494471 2.00000000 :BAN00043: 43 0.451384 0.527822 2.00000000 :BAN00044: 44 0.460420 0.546880 1.98155139 :BAN00045: 45 0.494502 0.557386 1.93399519 :BAN00046: 46 0.496552 0.557386 1.90548155 :BAN00047: 47 0.514681 0.657792 0.09559245 :BAN00048: 48 0.517939 0.681889 0.08337943 :BAN00049: 49 0.593546 0.754331 0.00000000 :BAN00050: 50 0.594012 0.754331 0.00000000 :BAN00051: 51 0.743853 0.835720 0.00000000 :BAN00052: 52 0.783637 0.837043 0.00000000 :BAN00053: 53 0.822465 0.842409 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1929 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.921320 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.777874 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3054 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211823 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512321 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822244028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242221053 Ry :2S 001: 2S -59.166104815 Ry :2PP001: 2P* -50.868336349 Ry :2P 001: 2P -49.950912329 Ry :3S 001: 3S -5.836080780 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.216 0.000 0.000 -582.216 :1S 002: 1S -860.072558489 Ry :2S 002: 2S -108.204943142 Ry :2PP002: 2P* -96.561503510 Ry :2P 002: 2P -93.874218434 Ry :3S 002: 3S -12.961784604 Ry :3PP002: 3P* -9.050743302 Ry :3P 002: 3P -8.681692209 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544923494 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.526 0.000 0.000 -764.526 :1S 004: 1S -2844.675274556 Ry :2S 004: 2S -451.659441043 Ry :2PP004: 2P* -425.873749717 Ry :2P 004: 2P -395.508396692 Ry :3S 004: 3S -95.664236649 Ry :3PP004: 3P* -84.798280011 Ry :3P 004: 3P -78.879791387 Ry :3DD004: 3D* -59.857961889 Ry :3D 004: 3D -58.591802159 Ry :4S 004: 4S -18.370104550 Ry :4PP004: 4P* -14.373295194 Ry :4P 004: 4P -13.115532592 Ry :4DD004: 4D* -6.567114833 Ry :4D 004: 4D -6.348999762 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867046 0.000000 14883.108472 14888.975518 :RTO002: 2 39.249523 0.000000 34991.570268 35030.819791 :RTO003: 3 15.200858 0.000000 304.050010 319.250868 :RTO004: 4 321.198840 0.000000 350518.815152 350840.013991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436135 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212994 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213116 :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 = 0.0004108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0004108 for atom 1 spin 1) 0.0001469 :BIG check (qbig,qrms,qtot) 0.137D-03 0.152D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10528 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001461 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.8667 Expected 0.1909 Next 0.1625 All 0.8999 :INFO : Bounds 0.745D-01 0.200D+00 0.615D+00 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 3.551 RED 0.867 PRED 0.191 NEXT 0.163 :INFO : DMIXM and Projections 0.745D-01 0.163D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.106D-03 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.597D-03 |PRATT|= 0.468D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265866 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213259 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.251 0.000 0.000 160.251 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 0.000 160.251 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 160.251000000 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 -------- --------- :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 = 0.55077E+00 :EFG001: EFG = 0.84354 *10**21 V / m**2 V20 TOT/SRF= 0.73053 -0.03495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42177 0.00000 0.00000 -0.42177 0.00000 0.00000 0.00000 -0.42177 0.00000 0.00000 -0.42177 0.00000 0.00000 0.00000 0.84354 0.00000 0.00000 0.84354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84021 *10**21 V / m**2 V20 TOT/SRF= -1.59367 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92011 0.00000 0.00000 0.92011 0.00000 0.00000 0.00000 0.92011 0.00000 0.00000 0.92011 0.00000 0.00000 0.00000 -1.84021 0.00000 0.00000 -1.84021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08215 *10**21 V / m**2 V20 TOT/SRF= 0.93717 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54107 0.00000 0.00000 -0.54107 0.00000 0.00000 0.00000 -0.54107 0.00000 0.00000 -0.54107 0.00000 0.00000 0.00000 1.08215 0.00000 0.00000 1.08215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90245E-01 :EFG004: EFG = 3.52780 *10**21 V / m**2 V20 TOT/SRF= 3.05516 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76390 0.00000 0.00000 -1.76390 0.00000 0.00000 0.00000 -1.76390 0.00000 0.00000 -1.76390 0.00000 0.00000 0.00000 3.52780 0.00000 0.00000 3.52780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.464 0.000 0.000 742.464 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.420 0.000 0.000 885.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553132E-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 0.4214732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214732E-02 :DEN : DENSITY INTEGRALS = -19163.485793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19854 -0.83429 v5,v5c,v5x -1.05154 -0.29119 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -1.9750 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: -3.3472236 -3.3472236 -3.3431205 -3.3431205 -3.3374583 :EIG00006: -3.3365870 -1.9686066 -1.9683642 -1.9678224 -1.9678224 :EIG00011: -1.9677651 -1.9677651 -1.9676130 -1.9675931 -1.9667949 :EIG00016: -1.9667492 -1.7310357 -1.7143680 -0.7939159 -0.6957941 :EIG00021: -0.5448146 -0.5448146 -0.5184489 -0.5097545 -0.5097545 :EIG00026: -0.4253955 -0.2545004 -0.1729249 0.2470502 0.2824589 :EIG00031: 0.2865400 0.3043071 0.3043071 0.3376085 0.3376085 :EIG00036: 0.3430962 0.3924880 0.4131287 0.4131287 0.4140705 :EIG00041: 0.4140705 0.4900771 0.5278165 0.5292757 0.5558375 :EIG00046: 0.5558375 0.5703327 0.6799748 0.7543286 0.7543286 :EIG00051: 0.7582241 0.7836315 0.8345273 0.8349817 0.8365549 :EIG00056: 0.8484834 0.8484834 0.8574486 0.8574486 0.8592934 :EIG00061: 0.8625111 0.8671930 0.8671930 0.8745681 0.8831277 :EIG00066: 0.8831277 0.9005426 0.9363525 0.9634850 0.9932253 :EIG00071: 1.0110424 1.0595095 1.0801348 1.0869752 1.0869752 :EIG00076: 1.1078598 1.1078598 1.1831464 1.2509044 1.2509044 :EIG00081: 1.2675043 1.3574171 1.4378591 1.4617546 1.4617546 :EIG00086: 1.5265073 1.5313677 1.5703244 1.5762597 1.5762597 :EIG00091: 1.6789472 1.6789472 1.6921816 1.7608060 1.8687656 :EIG00096: 1.9084234 1.9084234 1.9482970 1.9675944 1.9675944 :EIG00101: 1.9687530 1.9910827 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369647 0.421880 2.00000000 :BAN00039: 39 0.378358 0.439632 2.00000000 :BAN00040: 40 0.401677 0.441320 2.00000000 :BAN00041: 41 0.414071 0.458310 2.00000000 :BAN00042: 42 0.440568 0.494472 2.00000000 :BAN00043: 43 0.451383 0.527819 2.00000000 :BAN00044: 44 0.460418 0.546878 1.98154927 :BAN00045: 45 0.494500 0.557385 1.93399014 :BAN00046: 46 0.496552 0.557385 1.90547608 :BAN00047: 47 0.514677 0.657789 0.09559714 :BAN00048: 48 0.517938 0.681886 0.08338737 :BAN00049: 49 0.593545 0.754329 0.00000000 :BAN00050: 50 0.594011 0.754329 0.00000000 :BAN00051: 51 0.743851 0.835717 0.00000000 :BAN00052: 52 0.783632 0.837040 0.00000000 :BAN00053: 53 0.822461 0.842405 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.923840 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3958 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.778064 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3054 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211906 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.512086 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822238759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242195877 Ry :2S 001: 2S -59.166093725 Ry :2PP001: 2P* -50.868323573 Ry :2P 001: 2P -49.950899701 Ry :3S 001: 3S -5.836079296 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.216 0.000 0.000 -582.216 :1S 002: 1S -860.072544618 Ry :2S 002: 2S -108.204932561 Ry :2PP002: 2P* -96.561492340 Ry :2P 002: 2P -93.874207344 Ry :3S 002: 3S -12.961781499 Ry :3PP002: 3P* -9.050740285 Ry :3P 002: 3P -8.681689342 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544911150 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.061 0.000 0.000 -764.061 :1S 004: 1S -2844.675297677 Ry :2S 004: 2S -451.659461122 Ry :2PP004: 2P* -425.873770503 Ry :2P 004: 2P -395.508417231 Ry :3S 004: 3S -95.664250105 Ry :3PP004: 3P* -84.798293799 Ry :3P 004: 3P -78.879804825 Ry :3DD004: 3D* -59.857976273 Ry :3D 004: 3D -58.591816419 Ry :4S 004: 4S -18.370110490 Ry :4PP004: 4P* -14.373300939 Ry :4P 004: 4P -13.115538011 Ry :4DD004: 4D* -6.567119786 Ry :4D 004: 4D -6.349004620 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867052 0.000000 14883.108124 14888.975177 :RTO002: 2 39.249463 0.000000 34991.570088 35030.819551 :RTO003: 3 15.200819 0.000000 304.050006 319.250825 :RTO004: 4 321.198908 0.000000 350518.815222 350840.014130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212764 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265866 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213259 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001097 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0003662 for atom 1 spin 1) 0.0001417 :BIG check (qbig,qrms,qtot) 0.122D-03 0.137D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10519 DISTAN 0.0000962 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001333 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9223 Expected 0.1625 Next 0.1787 All 0.9129 :INFO : Bounds 0.816D-01 0.200D+00 0.560D+00 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 0.922 PRED 0.163 NEXT 0.179 :INFO : DMIXM and Projections 0.816D-01 0.179D+00 :DIRP : |BROYD|= 0.670D-04 |PRATT|= 0.107D-03 ANGLE= 88.7 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.468D-03 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.248 0.000 0.000 160.248 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 0.000 160.248 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 160.248000000 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 -------- --------- :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 = 0.55077E+00 :EFG001: EFG = 0.84377 *10**21 V / m**2 V20 TOT/SRF= 0.73072 -0.03495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42188 0.00000 0.00000 -0.42188 0.00000 0.00000 0.00000 -0.42188 0.00000 0.00000 -0.42188 0.00000 0.00000 0.00000 0.84377 0.00000 0.00000 0.84377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83953 *10**21 V / m**2 V20 TOT/SRF= -1.59308 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91977 0.00000 0.00000 0.91977 0.00000 0.00000 0.00000 0.91977 0.00000 0.00000 0.91977 0.00000 0.00000 0.00000 -1.83953 0.00000 0.00000 -1.83953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08210 *10**21 V / m**2 V20 TOT/SRF= 0.93712 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54105 0.00000 0.00000 -0.54105 0.00000 0.00000 0.00000 -0.54105 0.00000 0.00000 -0.54105 0.00000 0.00000 0.00000 1.08210 0.00000 0.00000 1.08210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90244E-01 :EFG004: EFG = 3.52793 *10**21 V / m**2 V20 TOT/SRF= 3.05528 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76397 0.00000 0.00000 -1.76397 0.00000 0.00000 0.00000 -1.76397 0.00000 0.00000 -1.76397 0.00000 0.00000 0.00000 3.52793 0.00000 0.00000 3.52793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.427 0.000 0.000 742.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.291 0.000 0.000 885.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553286E-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 0.4214673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214673E-02 :DEN : DENSITY INTEGRALS = -19163.485554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19855 -0.83429 v5,v5c,v5x -1.05153 -0.29119 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -1.9750 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: -3.3472233 -3.3472233 -3.3431203 -3.3431203 -3.3374576 :EIG00006: -3.3365862 -1.9686064 -1.9683640 -1.9678225 -1.9678225 :EIG00011: -1.9677652 -1.9677652 -1.9676128 -1.9675929 -1.9667951 :EIG00016: -1.9667494 -1.7310362 -1.7143685 -0.7939174 -0.6957958 :EIG00021: -0.5448152 -0.5448152 -0.5184496 -0.5097551 -0.5097551 :EIG00026: -0.4253965 -0.2545008 -0.1729257 0.2470491 0.2824584 :EIG00031: 0.2865385 0.3043056 0.3043056 0.3376083 0.3376083 :EIG00036: 0.3430957 0.3924885 0.4131285 0.4131285 0.4140691 :EIG00041: 0.4140691 0.4900770 0.5278168 0.5292753 0.5558377 :EIG00046: 0.5558377 0.5703329 0.6799736 0.7543280 0.7543280 :EIG00051: 0.7582231 0.7836303 0.8345270 0.8349810 0.8365541 :EIG00056: 0.8484826 0.8484826 0.8574478 0.8574478 0.8592925 :EIG00061: 0.8625103 0.8671922 0.8671922 0.8745672 0.8831270 :EIG00066: 0.8831270 0.9005415 0.9363518 0.9634840 0.9932242 :EIG00071: 1.0110414 1.0595090 1.0801337 1.0869744 1.0869744 :EIG00076: 1.1078589 1.1078589 1.1831452 1.2509034 1.2509034 :EIG00081: 1.2675033 1.3574162 1.4378581 1.4617536 1.4617536 :EIG00086: 1.5265067 1.5313663 1.5703237 1.5762590 1.5762590 :EIG00091: 1.6789458 1.6789458 1.6921814 1.7608049 1.8687647 :EIG00096: 1.9084223 1.9084223 1.9482958 1.9675934 1.9675934 :EIG00101: 1.9687519 1.9910818 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369646 0.421879 2.00000000 :BAN00039: 39 0.378357 0.439632 2.00000000 :BAN00040: 40 0.401675 0.441320 2.00000000 :BAN00041: 41 0.414069 0.458310 2.00000000 :BAN00042: 42 0.440568 0.494472 2.00000000 :BAN00043: 43 0.451383 0.527819 2.00000000 :BAN00044: 44 0.460417 0.546878 1.98154940 :BAN00045: 45 0.494500 0.557385 1.93398859 :BAN00046: 46 0.496552 0.557385 1.90547636 :BAN00047: 47 0.514676 0.657789 0.09559740 :BAN00048: 48 0.517938 0.681885 0.08338824 :BAN00049: 49 0.593545 0.754328 0.00000000 :BAN00050: 50 0.594011 0.754328 0.00000000 :BAN00051: 51 0.743850 0.835716 0.00000000 :BAN00052: 52 0.783630 0.837039 0.00000000 :BAN00053: 53 0.822460 0.842405 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 45.678428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.727410.909933.4650 0.4926 3.8422 7.0677 0.0000 5.7835 3.0688 6.096018.5167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.6401 0.4081 4.8477 0.3762 33.3926 0.3929 0.4865 0.3844 :VZZ001: EFG INSIDE SPHERE 1 = -168.381641 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 24.813288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.831010.928011.8688 0.1683 3.0693 7.8587 0.0000 2.7624 2.2856 2.1821 4.6388 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7182 0.4195 10.9152 0.3722 1.9079 0.3827 0.1679 0.3772 :VZZ002: EFG INSIDE SPHERE 2 = 175.173059 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 34.608978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.458130.9987 0.8556 0.244811.404019.5947 0.0000 0.2042 0.1189 0.0776 0.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.6009 0.4024 30.8281 0.3555 0.8257 0.3670 0.2359 0.3760 :VZZ003: EFG INSIDE SPHERE 3 = -87.722546 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 56.437042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.4788 6.201217.627230.0461 2.1723 4.0289 0.0000 2.7902 2.0524 0.375212.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.6266 0.3925 1.4297 0.3636 17.6073 0.3684 30.0400 0.3917 :VZZ004: EFG INSIDE SPHERE 4 = -537.096340 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.107919 :SUM : SUM OF EIGENVALUES = -81.822268099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242193988 Ry :2S 001: 2S -59.166093890 Ry :2PP001: 2P* -50.868323522 Ry :2P 001: 2P -49.950899667 Ry :3S 001: 3S -5.836078942 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.189 0.000 0.000 -582.189 :1S 002: 1S -860.072542387 Ry :2S 002: 2S -108.204931318 Ry :2PP002: 2P* -96.561490946 Ry :2P 002: 2P -93.874205970 Ry :3S 002: 3S -12.961781415 Ry :3PP002: 3P* -9.050740210 Ry :3P 002: 3P -8.681689286 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544914529 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.942 0.000 0.000 -763.942 :1S 004: 1S -2844.675302061 Ry :2S 004: 2S -451.659465099 Ry :2PP004: 2P* -425.873774589 Ry :2P 004: 2P -395.508421280 Ry :3S 004: 3S -95.664252942 Ry :3PP004: 3P* -84.798296693 Ry :3P 004: 3P -78.879807655 Ry :3DD004: 3D* -59.857979276 Ry :3D 004: 3D -58.591819401 Ry :4S 004: 4S -18.370111780 Ry :4PP004: 4P* -14.373302175 Ry :4P 004: 4P -13.115539166 Ry :4DD004: 4D* -6.567120820 Ry :4D 004: 4D -6.349005631 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 12.760483 0.000000 14883.108079 14895.868563 :RTO002: 2 70.615798 0.000000 34991.570066 35062.185864 :RTO003: 3 23.072265 0.000000 304.050009 327.122274 :RTO004: 4 485.092555 0.000000 350518.815129 351003.907684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 119.8011508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 57.6775831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.8125275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 36.6089779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 102.4345310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 598.86839 0.41411 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 22.9968902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 11.0784770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 21.2850846 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 34.1568108 :DIS : CHARGE DISTANCE (34.1568108 for atom 4 spin 1) 22.3793156 :BIG check (qbig,qrms,qtot) 0.114D+02 0.168D+02 0.224D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10514 DISTAN 10.3378633 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 9.9212715 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction ******** Expected 0.1787 Next 0.0001 All ******** :INFO : Bounds 0.408D-01 0.200D+00 0.100D+03 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 3.449 RED ******** PRED 0.179 NEXT 0.000 :INFO : DMIXM and Projections 0.408D-01 0.638D-04 :DIRP : |BROYD|= 0.854D-03 |PRATT|= 0.563D+01 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.179D+02 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213726 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.238 0.000 0.000 160.238 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 0.000 160.238 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 160.238000000 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 -------- --------- :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 = 0.55079E+00 :EFG001: EFG = 0.84930 *10**21 V / m**2 V20 TOT/SRF= 0.73552 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42465 0.00000 0.00000 -0.42465 0.00000 0.00000 0.00000 -0.42465 0.00000 0.00000 -0.42465 0.00000 0.00000 0.00000 0.84930 0.00000 0.00000 0.84930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83753 *10**21 V / m**2 V20 TOT/SRF= -1.59135 -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 0.91877 0.00000 0.00000 0.91877 0.00000 0.00000 0.00000 0.91877 0.00000 0.00000 0.91877 0.00000 0.00000 0.00000 -1.83753 0.00000 0.00000 -1.83753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08226 *10**21 V / m**2 V20 TOT/SRF= 0.93727 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54113 0.00000 0.00000 -0.54113 0.00000 0.00000 0.00000 -0.54113 0.00000 0.00000 -0.54113 0.00000 0.00000 0.00000 1.08226 0.00000 0.00000 1.08226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90265E-01 :EFG004: EFG = 3.52757 *10**21 V / m**2 V20 TOT/SRF= 3.05497 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76378 0.00000 0.00000 -1.76378 0.00000 0.00000 0.00000 -1.76378 0.00000 0.00000 -1.76378 0.00000 0.00000 0.00000 3.52757 0.00000 0.00000 3.52757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.792 0.000 0.000 741.792 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.455 0.000 0.000 883.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553514E-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 0.4214054E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214054E-02 :DEN : DENSITY INTEGRALS = -19163.500686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19862 -0.83428 v5,v5c,v5x -1.05150 -0.29114 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -1.9750 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: -3.3471555 -3.3471555 -3.3430523 -3.3430523 -3.3374027 :EIG00006: -3.3365313 -1.9686331 -1.9683908 -1.9678499 -1.9678499 :EIG00011: -1.9677926 -1.9677926 -1.9676394 -1.9676195 -1.9668228 :EIG00016: -1.9667771 -1.7309857 -1.7143185 -0.7938556 -0.6957229 :EIG00021: -0.5447722 -0.5447722 -0.5184072 -0.5097133 -0.5097133 :EIG00026: -0.4253489 -0.2545050 -0.1729442 0.2470887 0.2824608 :EIG00031: 0.2865951 0.3043633 0.3043633 0.3376320 0.3376320 :EIG00036: 0.3431343 0.3925414 0.4131406 0.4131406 0.4141351 :EIG00041: 0.4141351 0.4901170 0.5278825 0.5293022 0.5558718 :EIG00046: 0.5558718 0.5703960 0.6799827 0.7543378 0.7543378 :EIG00051: 0.7582494 0.7836658 0.8345566 0.8350536 0.8365669 :EIG00056: 0.8485503 0.8485503 0.8575140 0.8575140 0.8593566 :EIG00061: 0.8625658 0.8672653 0.8672653 0.8746366 0.8832005 :EIG00066: 0.8832005 0.9005659 0.9364158 0.9635171 0.9932665 :EIG00071: 1.0110727 1.0595374 1.0801550 1.0869944 1.0869944 :EIG00076: 1.1078897 1.1078897 1.1831682 1.2509213 1.2509213 :EIG00081: 1.2675322 1.3574336 1.4378545 1.4617684 1.4617684 :EIG00086: 1.5265140 1.5313758 1.5703147 1.5762771 1.5762771 :EIG00091: 1.6789677 1.6789677 1.6921946 1.7608188 1.8687781 :EIG00096: 1.9084328 1.9084328 1.9483140 1.9676024 1.9676024 :EIG00101: 1.9687687 1.9911225 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369671 0.421943 2.00000000 :BAN00039: 39 0.378403 0.439669 2.00000000 :BAN00040: 40 0.401740 0.441359 2.00000000 :BAN00041: 41 0.414135 0.458362 2.00000000 :BAN00042: 42 0.440609 0.494514 2.00000000 :BAN00043: 43 0.451410 0.527885 2.00000000 :BAN00044: 44 0.460428 0.546902 1.98155227 :BAN00045: 45 0.494559 0.557419 1.93395628 :BAN00046: 46 0.496597 0.557419 1.90549736 :BAN00047: 47 0.514716 0.657809 0.09559480 :BAN00048: 48 0.517982 0.681897 0.08339929 :BAN00049: 49 0.593597 0.754338 0.00000000 :BAN00050: 50 0.594063 0.754338 0.00000000 :BAN00051: 51 0.743861 0.835780 0.00000000 :BAN00052: 52 0.783666 0.837109 0.00000000 :BAN00053: 53 0.822512 0.842473 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1924 0.0261 2.1185 4.3053 0.0000 1.2970 1.2709 1.1720 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3811 0.3616 0.3960 6.1200 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.920315 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5909 0.3958 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.780743 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421171 :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: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3255 0.3055 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212475 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3642 0.3259 0.1568 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.511162 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.819694937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242090896 Ry :2S 001: 2S -59.166003296 Ry :2PP001: 2P* -50.868230725 Ry :2P 001: 2P -49.950807078 Ry :3S 001: 3S -5.836013627 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.861 0.000 0.000 -581.861 :1S 002: 1S -860.072544348 Ry :2S 002: 2S -108.204941896 Ry :2PP002: 2P* -96.561500045 Ry :2P 002: 2P -93.874215265 Ry :3S 002: 3S -12.961807753 Ry :3PP002: 3P* -9.050766676 Ry :3P 002: 3P -8.681716016 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544803807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.303 0.000 0.000 -762.303 :1S 004: 1S -2844.675156331 Ry :2S 004: 2S -451.659326712 Ry :2PP004: 2P* -425.873634655 Ry :2P 004: 2P -395.508281895 Ry :3S 004: 3S -95.664129310 Ry :3PP004: 3P* -84.798172275 Ry :3P 004: 3P -78.879684147 Ry :3DD004: 3D* -59.857853540 Ry :3D 004: 3D -58.591693964 Ry :4S 004: 4S -18.370014330 Ry :4PP004: 4P* -14.373205958 Ry :4P 004: 4P -13.115444634 Ry :4DD004: 4D* -6.567029875 Ry :4D 004: 4D -6.348915268 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866789 0.000000 14883.107254 14888.974043 :RTO002: 2 39.250188 0.000000 34991.569444 35030.819631 :RTO003: 3 15.200646 0.000000 304.049974 319.250620 :RTO004: 4 321.197027 0.000000 350518.812695 350840.009722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266758 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211714 :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= 12.4245670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213726 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001441 :DIS : CHARGE DISTANCE ( 0.0001875 for atom 3 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.625D-04 0.108D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10572 DISTAN 0.0001045 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0001450 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.1506 All 0.0000 :INFO : Bounds 0.816D-01 0.200D+00 0.664D+00 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 3.435 RED 0.000 PRED 0.000 NEXT 0.151 :INFO : DMIXM and Projections 0.816D-01 0.151D+00 :DIRP : |BROYD|= 0.915D-03 |PRATT|= 0.113D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.313D-02 |PRATT|= 0.509D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265898 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.931 0.000 0.000 159.931 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.152 0.000 0.000 121.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.931 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.152000000 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 = 0.55077E+00 :EFG001: EFG = 0.84353 *10**21 V / m**2 V20 TOT/SRF= 0.73052 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42177 0.00000 0.00000 -0.42177 0.00000 0.00000 0.00000 -0.42177 0.00000 0.00000 -0.42177 0.00000 0.00000 0.00000 0.84353 0.00000 0.00000 0.84353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83875 *10**21 V / m**2 V20 TOT/SRF= -1.59240 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91937 0.00000 0.00000 0.91937 0.00000 0.00000 0.00000 0.91937 0.00000 0.00000 0.91937 0.00000 0.00000 0.00000 -1.83875 0.00000 0.00000 -1.83875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08202 *10**21 V / m**2 V20 TOT/SRF= 0.93705 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 1.08202 0.00000 0.00000 1.08202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90242E-01 :EFG004: EFG = 3.52792 *10**21 V / m**2 V20 TOT/SRF= 3.05527 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76396 0.00000 0.00000 -1.76396 0.00000 0.00000 0.00000 -1.76396 0.00000 0.00000 -1.76396 0.00000 0.00000 0.00000 3.52792 0.00000 0.00000 3.52792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.426 0.000 0.000 742.426 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 885.133 0.000 0.000 885.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653901E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653901E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214643E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214643E-02 :DEN : DENSITY INTEGRALS = -19163.485096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19855 -0.83428 v5,v5c,v5x -1.05153 -0.29119 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -1.9750 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: -3.3472241 -3.3472241 -3.3431210 -3.3431210 -3.3374567 :EIG00006: -3.3365854 -1.9686089 -1.9683665 -1.9678251 -1.9678251 :EIG00011: -1.9677678 -1.9677678 -1.9676153 -1.9675954 -1.9667978 :EIG00016: -1.9667521 -1.7310370 -1.7143692 -0.7939191 -0.6957976 :EIG00021: -0.5448161 -0.5448161 -0.5184507 -0.5097560 -0.5097560 :EIG00026: -0.4253977 -0.2545027 -0.1729279 0.2470473 0.2824569 :EIG00031: 0.2865368 0.3043039 0.3043039 0.3376071 0.3376071 :EIG00036: 0.3430942 0.3924874 0.4131271 0.4131271 0.4140674 :EIG00041: 0.4140674 0.4900762 0.5278157 0.5292742 0.5558369 :EIG00046: 0.5558369 0.5703318 0.6799716 0.7543265 0.7543265 :EIG00051: 0.7582215 0.7836286 0.8345255 0.8349803 0.8365521 :EIG00056: 0.8484819 0.8484819 0.8574468 0.8574468 0.8592916 :EIG00061: 0.8625092 0.8671914 0.8671914 0.8745663 0.8831264 :EIG00066: 0.8831264 0.9005400 0.9363509 0.9634826 0.9932225 :EIG00071: 1.0110401 1.0595075 1.0801317 1.0869727 1.0869727 :EIG00076: 1.1078573 1.1078573 1.1831432 1.2509016 1.2509016 :EIG00081: 1.2675016 1.3574141 1.4378559 1.4617516 1.4617516 :EIG00086: 1.5265048 1.5313643 1.5703216 1.5762571 1.5762571 :EIG00091: 1.6789438 1.6789438 1.6921802 1.7608025 1.8687630 :EIG00096: 1.9084202 1.9084202 1.9482935 1.9675914 1.9675914 :EIG00101: 1.9687501 1.9910801 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369645 0.421877 2.00000000 :BAN00039: 39 0.378355 0.439631 2.00000000 :BAN00040: 40 0.401673 0.441320 2.00000000 :BAN00041: 41 0.414067 0.458310 2.00000000 :BAN00042: 42 0.440567 0.494471 2.00000000 :BAN00043: 43 0.451382 0.527818 2.00000000 :BAN00044: 44 0.460415 0.546876 1.98154913 :BAN00045: 45 0.494500 0.557384 1.93398689 :BAN00046: 46 0.496551 0.557384 1.90547561 :BAN00047: 47 0.514675 0.657787 0.09559824 :BAN00048: 48 0.517937 0.681883 0.08339013 :BAN00049: 49 0.593544 0.754327 0.00000000 :BAN00050: 50 0.594010 0.754327 0.00000000 :BAN00051: 51 0.743849 0.835715 0.00000000 :BAN00052: 52 0.783629 0.837038 0.00000000 :BAN00053: 53 0.822459 0.842404 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3053 0.0000 1.2970 1.2711 1.1721 2.4526 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0724 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.924657 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3957 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.778174 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3054 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211933 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3641 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.511976 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822407345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242190342 Ry :2S 001: 2S -59.166093276 Ry :2PP001: 2P* -50.868322585 Ry :2P 001: 2P -49.950898758 Ry :3S 001: 3S -5.836079149 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.184 0.000 0.000 -582.184 :1S 002: 1S -860.072545067 Ry :2S 002: 2S -108.204934189 Ry :2PP002: 2P* -96.561493798 Ry :2P 002: 2P -93.874208825 Ry :3S 002: 3S -12.961784009 Ry :3PP002: 3P* -9.050742799 Ry :3P 002: 3P -8.681691868 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544916907 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.804 0.000 0.000 -763.804 :1S 004: 1S -2844.675307596 Ry :2S 004: 2S -451.659469815 Ry :2PP004: 2P* -425.873779500 Ry :2P 004: 2P -395.508426124 Ry :3S 004: 3S -95.664255834 Ry :3PP004: 3P* -84.798299676 Ry :3P 004: 3P -78.879810545 Ry :3DD004: 3D* -59.857982424 Ry :3D 004: 3D -58.591822515 Ry :4S 004: 4S -18.370112771 Ry :4PP004: 4P* -14.373303123 Ry :4P 004: 4P -13.115540039 Ry :4DD004: 4D* -6.567121604 Ry :4D 004: 4D -6.349006395 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867041 0.000000 14883.108014 14888.975056 :RTO002: 2 39.249456 0.000000 34991.570098 35030.819554 :RTO003: 3 15.200825 0.000000 304.050010 319.250835 :RTO004: 4 321.198827 0.000000 350518.815017 350840.013844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212806 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265898 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0003438 for atom 1 spin 1) 0.0001364 :BIG check (qbig,qrms,qtot) 0.115D-03 0.129D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10503 DISTAN 0.0000968 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001258 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.8977 Expected 0.1506 Next 0.4921 All 0.8710 :INFO : Bounds 0.937D-01 0.200D+00 0.203D+00 0.937D-01 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 0.898 PRED 0.151 NEXT 0.492 :INFO : DMIXM and Projections 0.937D-01 0.492D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.128D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.510D-03 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266604 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.242 0.000 0.000 160.242 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.329 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.242 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.242000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.329000000 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 = 0.55076E+00 :EFG001: EFG = 0.84888 *10**21 V / m**2 V20 TOT/SRF= 0.73515 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42444 0.00000 0.00000 -0.42444 0.00000 0.00000 0.00000 -0.42444 0.00000 0.00000 -0.42444 0.00000 0.00000 0.00000 0.84888 0.00000 0.00000 0.84888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82948 *10**21 V / m**2 V20 TOT/SRF= -1.58437 -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 0.91474 0.00000 0.00000 0.91474 0.00000 0.00000 0.00000 0.91474 0.00000 0.00000 0.91474 0.00000 0.00000 0.00000 -1.82948 0.00000 0.00000 -1.82948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08090 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90206E-01 :EFG004: EFG = 3.52258 *10**21 V / m**2 V20 TOT/SRF= 3.05065 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76129 0.00000 0.00000 -1.76129 0.00000 0.00000 0.00000 -1.76129 0.00000 0.00000 -1.76129 0.00000 0.00000 0.00000 3.52258 0.00000 0.00000 3.52258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.955 0.000 0.000 741.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.770 0.000 0.000 883.770 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654098E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654098E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :DEN : DENSITY INTEGRALS = -19163.490468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19857 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19857 -0.83426 v5,v5c,v5x -1.05141 -0.29107 -0.76033 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33444 0.96924 -0.63481 v5,v5c,v5x 0.33444 0.96924 -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)= -1.9750 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: -3.3471708 -3.3471708 -3.3430676 -3.3430676 -3.3374275 :EIG00006: -3.3365560 -1.9686409 -1.9683986 -1.9678576 -1.9678576 :EIG00011: -1.9678003 -1.9678003 -1.9676475 -1.9676275 -1.9668311 :EIG00016: -1.9667854 -1.7310251 -1.7143566 -0.7939288 -0.6958071 :EIG00021: -0.5448172 -0.5448172 -0.5184502 -0.5097559 -0.5097559 :EIG00026: -0.4253989 -0.2545217 -0.1729578 0.2470308 0.2824382 :EIG00031: 0.2865191 0.3042900 0.3042900 0.3376056 0.3376056 :EIG00036: 0.3430983 0.3925284 0.4131212 0.4131212 0.4140615 :EIG00041: 0.4140615 0.4900836 0.5278658 0.5292699 0.5558493 :EIG00046: 0.5558493 0.5703815 0.6799463 0.7543153 0.7543153 :EIG00051: 0.7582065 0.7836236 0.8345331 0.8350150 0.8365297 :EIG00056: 0.8485177 0.8485177 0.8574801 0.8574801 0.8593242 :EIG00061: 0.8625344 0.8672320 0.8672320 0.8746012 0.8831674 :EIG00066: 0.8831674 0.9005196 0.9363809 0.9634718 0.9932244 :EIG00071: 1.0110260 1.0594962 1.0801033 1.0869558 1.0869558 :EIG00076: 1.1078445 1.1078445 1.1831100 1.2508832 1.2508832 :EIG00081: 1.2674829 1.3573891 1.4378191 1.4617283 1.4617283 :EIG00086: 1.5264876 1.5313304 1.5702874 1.5762361 1.5762361 :EIG00091: 1.6789166 1.6789166 1.6921726 1.7607699 1.8687367 :EIG00096: 1.9083916 1.9083916 1.9482575 1.9675600 1.9675600 :EIG00101: 1.9687264 1.9910705 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421869 2.00000000 :BAN00039: 39 0.378354 0.439645 2.00000000 :BAN00040: 40 0.401666 0.441335 2.00000000 :BAN00041: 41 0.414062 0.458344 2.00000000 :BAN00042: 42 0.440586 0.494481 2.00000000 :BAN00043: 43 0.451386 0.527868 2.00000000 :BAN00044: 44 0.460397 0.546868 1.98156004 :BAN00045: 45 0.494536 0.557396 1.93394070 :BAN00046: 46 0.496577 0.557396 1.90551102 :BAN00047: 47 0.514691 0.657780 0.09559012 :BAN00048: 48 0.517959 0.681863 0.08339812 :BAN00049: 49 0.593577 0.754315 0.00000000 :BAN00050: 50 0.594043 0.754315 0.00000000 :BAN00051: 51 0.743838 0.835744 0.00000000 :BAN00052: 52 0.783624 0.837071 0.00000000 :BAN00053: 53 0.822474 0.842436 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1923 0.0261 2.1186 4.3053 0.0000 1.2970 1.2709 1.1720 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3811 0.3616 0.3959 6.1199 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.919288 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.781026 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421264 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3256 0.3054 0.0153 0.3525 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.212242 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3356 0.2738 0.3278 0.3642 0.3259 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.511189 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822580609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1137625904 = 26.167312644 sum_i Sigma_oo(i)*n(i)/2= 81.8784115622 *n/2= 81.857101235 :EORB -0.697257981286 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242172666 Ry :2S 001: 2S -59.166062940 Ry :2PP001: 2P* -50.868294433 Ry :2P 001: 2P -49.950870401 Ry :3S 001: 3S -5.836032500 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.963 0.000 0.000 -581.963 :1S 002: 1S -860.072589497 Ry :2S 002: 2S -108.204974848 Ry :2PP002: 2P* -96.561535153 Ry :2P 002: 2P -93.874250091 Ry :3S 002: 3S -12.961816562 Ry :3PP002: 3P* -9.050775345 Ry :3P 002: 3P -8.681724306 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544901796 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.703 0.000 0.000 -762.703 :1S 004: 1S -2844.675254324 Ry :2S 004: 2S -451.659407547 Ry :2PP004: 2P* -425.873719159 Ry :2P 004: 2P -395.508365108 Ry :3S 004: 3S -95.664179606 Ry :3PP004: 3P* -84.798224075 Ry :3P 004: 3P -78.879734476 Ry :3DD004: 3D* -59.857907904 Ry :3D 004: 3D -58.591747792 Ry :4S 004: 4S -18.370041649 Ry :4PP004: 4P* -14.373233324 Ry :4P 004: 4P -13.115471679 Ry :4DD004: 4D* -6.567057169 Ry :4D 004: 4D -6.348942517 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866852 0.000000 14883.108194 14888.975045 :RTO002: 2 39.249295 0.000000 34991.570618 35030.819913 :RTO003: 3 15.200707 0.000000 304.050004 319.250711 :RTO004: 4 321.195536 0.000000 350518.811061 350840.006597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212637 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266604 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001169 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001892 :DIS : CHARGE DISTANCE ( 0.0002039 for atom 1 spin 1) 0.0001391 :BIG check (qbig,qrms,qtot) 0.680D-04 0.108D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10367 DISTAN 0.0001692 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000728 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 1.3013 Expected 0.4921 Next 0.5623 All 0.6930 :INFO : Bounds 0.135D+00 0.200D+00 0.178D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.337 RED 1.301 PRED 0.492 NEXT 0.562 :INFO : DMIXM and Projections 0.135D+00 0.562D+00 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.296D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.778D-03 |PRATT|= 0.508D-03 ANGLE= 71.8 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214189 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.992 0.000 0.000 159.992 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.067 0.000 0.000 121.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.992 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.067 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.067000000 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 = 0.55075E+00 :EFG001: EFG = 0.85191 *10**21 V / m**2 V20 TOT/SRF= 0.73778 -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 -0.42596 0.00000 0.00000 -0.42596 0.00000 0.00000 0.00000 -0.42596 0.00000 0.00000 -0.42596 0.00000 0.00000 0.00000 0.85191 0.00000 0.00000 0.85191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82665 *10**21 V / m**2 V20 TOT/SRF= -1.58192 -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 0.91332 0.00000 0.00000 0.91332 0.00000 0.00000 0.00000 0.91332 0.00000 0.00000 0.91332 0.00000 0.00000 0.00000 -1.82665 0.00000 0.00000 -1.82665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08095 *10**21 V / m**2 V20 TOT/SRF= 0.93613 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 1.08095 0.00000 0.00000 1.08095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90209E-01 :EFG004: EFG = 3.52266 *10**21 V / m**2 V20 TOT/SRF= 3.05072 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76133 0.00000 0.00000 -1.76133 0.00000 0.00000 0.00000 -1.76133 0.00000 0.00000 -1.76133 0.00000 0.00000 0.00000 3.52266 0.00000 0.00000 3.52266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.485 0.000 0.000 741.485 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 883.687 0.000 0.000 883.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013827E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013827E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214326E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214326E-02 :DEN : DENSITY INTEGRALS = -19163.493468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19859 -0.83426 v5,v5c,v5x -1.05140 -0.29106 -0.76033 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33444 0.96924 -0.63480 v5,v5c,v5x 0.33444 0.96924 -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: -3.3471691 -3.3471691 -3.3430659 -3.3430659 -3.3374362 :EIG00006: -3.3365648 -1.9686298 -1.9683874 -1.9678473 -1.9678473 :EIG00011: -1.9677900 -1.9677900 -1.9676363 -1.9676163 -1.9668212 :EIG00016: -1.9667755 -1.7310142 -1.7143457 -0.7939191 -0.6957969 :EIG00021: -0.5448085 -0.5448085 -0.5184414 -0.5097473 -0.5097473 :EIG00026: -0.4253904 -0.2545186 -0.1729565 0.2470361 0.2824358 :EIG00031: 0.2865269 0.3042984 0.3042984 0.3376051 0.3376051 :EIG00036: 0.3431016 0.3925325 0.4131215 0.4131215 0.4140701 :EIG00041: 0.4140701 0.4900770 0.5278690 0.5292638 0.5558475 :EIG00046: 0.5558475 0.5703854 0.6799468 0.7543135 0.7543135 :EIG00051: 0.7582089 0.7836302 0.8345348 0.8350303 0.8365324 :EIG00056: 0.8485323 0.8485323 0.8574949 0.8574949 0.8593387 :EIG00061: 0.8625468 0.8672484 0.8672484 0.8746164 0.8831832 :EIG00066: 0.8831832 0.9005241 0.9363933 0.9634778 0.9932313 :EIG00071: 1.0110317 1.0594991 1.0801058 1.0869590 1.0869590 :EIG00076: 1.1078500 1.1078500 1.1831120 1.2508860 1.2508860 :EIG00081: 1.2674861 1.3573904 1.4378174 1.4617311 1.4617311 :EIG00086: 1.5264880 1.5313309 1.5702867 1.5762366 1.5762366 :EIG00091: 1.6789198 1.6789198 1.6921730 1.7607697 1.8687363 :EIG00096: 1.9083917 1.9083917 1.9482588 1.9675610 1.9675610 :EIG00101: 1.9687285 1.9910765 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421878 2.00000000 :BAN00039: 39 0.378359 0.439642 2.00000000 :BAN00040: 40 0.401675 0.441333 2.00000000 :BAN00041: 41 0.414070 0.458345 2.00000000 :BAN00042: 42 0.440585 0.494474 2.00000000 :BAN00043: 43 0.451383 0.527872 2.00000000 :BAN00044: 44 0.460398 0.546863 1.98156665 :BAN00045: 45 0.494533 0.557394 1.93394280 :BAN00046: 46 0.496576 0.557394 1.90552796 :BAN00047: 47 0.514692 0.657778 0.09558672 :BAN00048: 48 0.517958 0.681864 0.08339074 :BAN00049: 49 0.593577 0.754314 0.00000000 :BAN00050: 50 0.594043 0.754314 0.00000000 :BAN00051: 51 0.743837 0.835757 0.00000000 :BAN00052: 52 0.783630 0.837086 0.00000000 :BAN00053: 53 0.822485 0.842450 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1920 0.0261 2.1185 4.3054 0.0000 1.2967 1.2720 1.1699 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.897831 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.810160 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421260 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210685 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501582 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.823903007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242188551 Ry :2S 001: 2S -59.166072838 Ry :2PP001: 2P* -50.868305054 Ry :2P 001: 2P -49.950880959 Ry :3S 001: 3S -5.836034418 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.652 0.000 0.000 -581.652 :1S 002: 1S -860.072568067 Ry :2S 002: 2S -108.204957496 Ry :2PP002: 2P* -96.561517148 Ry :2P 002: 2P -93.874232173 Ry :3S 002: 3S -12.961805298 Ry :3PP002: 3P* -9.050764154 Ry :3P 002: 3P -8.681713228 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544890797 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.629 0.000 0.000 -762.629 :1S 004: 1S -2844.675227276 Ry :2S 004: 2S -451.659380992 Ry :2PP004: 2P* -425.873692477 Ry :2P 004: 2P -395.508338469 Ry :3S 004: 3S -95.664154534 Ry :3PP004: 3P* -84.798198922 Ry :3P 004: 3P -78.879709426 Ry :3DD004: 3D* -59.857882606 Ry :3D 004: 3D -58.591722526 Ry :4S 004: 4S -18.370020338 Ry :4PP004: 4P* -14.373212254 Ry :4P 004: 4P -13.115450917 Ry :4DD004: 4D* -6.567037118 Ry :4D 004: 4D -6.348922578 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866952 0.000000 14883.108329 14888.975281 :RTO002: 2 39.248738 0.000000 34991.570376 35030.819115 :RTO003: 3 15.200685 0.000000 304.050007 319.250691 :RTO004: 4 321.194504 0.000000 350518.810778 350840.005282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212601 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214189 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002238 :DIS : CHARGE DISTANCE ( 0.0009517 for atom 1 spin 1) 0.0003631 :BIG check (qbig,qrms,qtot) 0.317D-03 0.353D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10379 DISTAN 0.0001868 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002943 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 2.9615 Expected 0.5623 Next 0.1781 All 3.3350 :INFO : Bounds 0.676D-01 0.200D+00 0.561D+00 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 3.376 RED 2.962 PRED 0.562 NEXT 0.178 :INFO : DMIXM and Projections 0.676D-01 0.178D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.165D-03 ANGLE= 108.1 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.850D-03 ANGLE= 93.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266647 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214024 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.833 0.000 0.000 159.833 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.058 0.000 0.000 121.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.833 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.058 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.833000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.058000000 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 = 0.55076E+00 :EFG001: EFG = 0.84998 *10**21 V / m**2 V20 TOT/SRF= 0.73610 -0.03480 V22 TOT/SRF= 0.00000 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 = 0.34431E+00 :EFG002: EFG = -1.82896 *10**21 V / m**2 V20 TOT/SRF= -1.58393 -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 0.91448 0.00000 0.00000 0.91448 0.00000 0.00000 0.00000 0.91448 0.00000 0.00000 0.91448 0.00000 0.00000 0.00000 -1.82896 0.00000 0.00000 -1.82896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08097 *10**21 V / m**2 V20 TOT/SRF= 0.93615 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 1.08097 0.00000 0.00000 1.08097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90208E-01 :EFG004: EFG = 3.52306 *10**21 V / m**2 V20 TOT/SRF= 3.05106 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76153 0.00000 0.00000 -1.76153 0.00000 0.00000 0.00000 -1.76153 0.00000 0.00000 -1.76153 0.00000 0.00000 0.00000 3.52306 0.00000 0.00000 3.52306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.730 0.000 0.000 741.730 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 883.863 0.000 0.000 883.863 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654044E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654044E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214465E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214465E-02 :DEN : DENSITY INTEGRALS = -19163.491294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19858 -0.83426 v5,v5c,v5x -1.05141 -0.29107 -0.76033 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33444 0.96925 -0.63481 v5,v5c,v5x 0.33444 0.96925 -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)= -1.9750 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: -3.3471691 -3.3471691 -3.3430659 -3.3430659 -3.3374298 :EIG00006: -3.3365584 -1.9686385 -1.9683961 -1.9678555 -1.9678555 :EIG00011: -1.9677983 -1.9677983 -1.9676450 -1.9676251 -1.9668292 :EIG00016: -1.9667835 -1.7310220 -1.7143534 -0.7939285 -0.6958083 :EIG00021: -0.5448147 -0.5448147 -0.5184473 -0.5097533 -0.5097533 :EIG00026: -0.4253973 -0.2545193 -0.1729557 0.2470313 0.2824387 :EIG00031: 0.2865186 0.3042899 0.3042899 0.3376063 0.3376063 :EIG00036: 0.3430995 0.3925311 0.4131226 0.4131226 0.4140609 :EIG00041: 0.4140609 0.4900822 0.5278678 0.5292687 0.5558499 :EIG00046: 0.5558499 0.5703841 0.6799469 0.7543159 0.7543159 :EIG00051: 0.7582082 0.7836261 0.8345349 0.8350188 0.8365316 :EIG00056: 0.8485216 0.8485216 0.8574843 0.8574843 0.8593284 :EIG00061: 0.8625382 0.8672366 0.8672366 0.8746053 0.8831715 :EIG00066: 0.8831715 0.9005214 0.9363842 0.9634737 0.9932263 :EIG00071: 1.0110279 1.0594975 1.0801041 1.0869574 1.0869574 :EIG00076: 1.1078464 1.1078464 1.1831113 1.2508842 1.2508842 :EIG00081: 1.2674835 1.3573908 1.4378201 1.4617300 1.4617300 :EIG00086: 1.5264896 1.5313315 1.5702891 1.5762374 1.5762374 :EIG00091: 1.6789175 1.6789175 1.6921737 1.7607712 1.8687373 :EIG00096: 1.9083931 1.9083931 1.9482590 1.9675611 1.9675611 :EIG00101: 1.9687278 1.9910727 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421869 2.00000000 :BAN00039: 39 0.378355 0.439645 2.00000000 :BAN00040: 40 0.401666 0.441335 2.00000000 :BAN00041: 41 0.414061 0.458346 2.00000000 :BAN00042: 42 0.440586 0.494479 2.00000000 :BAN00043: 43 0.451386 0.527870 2.00000000 :BAN00044: 44 0.460398 0.546867 1.98156226 :BAN00045: 45 0.494536 0.557396 1.93394010 :BAN00046: 46 0.496578 0.557396 1.90551612 :BAN00047: 47 0.514692 0.657780 0.09558721 :BAN00048: 48 0.517960 0.681864 0.08339431 :BAN00049: 49 0.593578 0.754316 0.00000000 :BAN00050: 50 0.594044 0.754316 0.00000000 :BAN00051: 51 0.743839 0.835747 0.00000000 :BAN00052: 52 0.783626 0.837075 0.00000000 :BAN00053: 53 0.822478 0.842440 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1920 0.0261 2.1185 4.3054 0.0000 1.2967 1.2720 1.1699 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.899752 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.809919 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421284 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210579 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501484 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.824260350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242173117 Ry :2S 001: 2S -59.166062897 Ry :2PP001: 2P* -50.868294415 Ry :2P 001: 2P -49.950870381 Ry :3S 001: 3S -5.836032165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.808 0.000 0.000 -581.808 :1S 002: 1S -860.072587765 Ry :2S 002: 2S -108.204973645 Ry :2PP002: 2P* -96.561533902 Ry :2P 002: 2P -93.874248846 Ry :3S 002: 3S -12.961814443 Ry :3PP002: 3P* -9.050773206 Ry :3P 002: 3P -8.681722140 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544908356 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 -2844.675243693 Ry :2S 004: 2S -451.659397855 Ry :2PP004: 2P* -425.873709253 Ry :2P 004: 2P -395.508355277 Ry :3S 004: 3S -95.664171852 Ry :3PP004: 3P* -84.798216224 Ry :3P 004: 3P -78.879726726 Ry :3DD004: 3D* -59.857899882 Ry :3D 004: 3D -58.591739805 Ry :4S 004: 4S -18.370036074 Ry :4PP004: 4P* -14.373227814 Ry :4P 004: 4P -13.115466271 Ry :4DD004: 4D* -6.567051944 Ry :4D 004: 4D -6.348937325 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866967 0.000000 14883.108189 14888.975156 :RTO002: 2 39.248851 0.000000 34991.570622 35030.819474 :RTO003: 3 15.200722 0.000000 304.050010 319.250732 :RTO004: 4 321.194945 0.000000 350518.810982 350840.005927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4177628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266647 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214024 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001372 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000960 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002020 :DIS : CHARGE DISTANCE ( 0.0009594 for atom 1 spin 1) 0.0003486 :BIG check (qbig,qrms,qtot) 0.320D-03 0.352D-03 0.349D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10368 DISTAN 0.0001910 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002956 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0137 Expected 0.1781 Next 0.1421 All 1.0053 :INFO : Bounds 0.672D-01 0.200D+00 0.704D+00 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.424 RED 1.014 PRED 0.178 NEXT 0.142 :INFO : DMIXM and Projections 0.672D-01 0.142D+00 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.170D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.850D-03 ANGLE= 80.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.922 0.000 0.000 159.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.087 0.000 0.000 121.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.087 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.087000000 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 = 0.55075E+00 :EFG001: EFG = 0.85428 *10**21 V / m**2 V20 TOT/SRF= 0.73983 -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 -0.42714 0.00000 0.00000 -0.42714 0.00000 0.00000 0.00000 -0.42714 0.00000 0.00000 -0.42714 0.00000 0.00000 0.00000 0.85428 0.00000 0.00000 0.85428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.82288 *10**21 V / m**2 V20 TOT/SRF= -1.57866 -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 0.91144 0.00000 0.00000 0.91144 0.00000 0.00000 0.00000 0.91144 0.00000 0.00000 0.91144 0.00000 0.00000 0.00000 -1.82288 0.00000 0.00000 -1.82288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08087 *10**21 V / m**2 V20 TOT/SRF= 0.93606 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 1.08087 0.00000 0.00000 1.08087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90209E-01 :EFG004: EFG = 3.52153 *10**21 V / m**2 V20 TOT/SRF= 3.04974 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76077 0.00000 0.00000 -1.76077 0.00000 0.00000 0.00000 -1.76077 0.00000 0.00000 -1.76077 0.00000 0.00000 0.00000 3.52153 0.00000 0.00000 3.52153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.218 0.000 0.000 741.218 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.349 0.000 0.000 883.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654147E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214122E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214122E-02 :DEN : DENSITY INTEGRALS = -19163.496961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19861 -0.83426 v5,v5c,v5x -1.05138 -0.29104 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33443 0.96923 -0.63480 v5,v5c,v5x 0.33443 0.96923 -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: -3.3471679 -3.3471679 -3.3430647 -3.3430647 -3.3374429 :EIG00006: -3.3365715 -1.9686226 -1.9683802 -1.9678409 -1.9678409 :EIG00011: -1.9677836 -1.9677836 -1.9676292 -1.9676092 -1.9668151 :EIG00016: -1.9667694 -1.7310005 -1.7143320 -0.7939057 -0.6957811 :EIG00021: -0.5447984 -0.5447984 -0.5184315 -0.5097372 -0.5097372 :EIG00026: -0.4253795 -0.2545205 -0.1729611 0.2470414 0.2824295 :EIG00031: 0.2865378 0.3043101 0.3043101 0.3376021 0.3376021 :EIG00036: 0.3431036 0.3925343 0.4131182 0.4131182 0.4140830 :EIG00041: 0.4140830 0.4900701 0.5278714 0.5292564 0.5558437 :EIG00046: 0.5558437 0.5703874 0.6799446 0.7543085 0.7543085 :EIG00051: 0.7582098 0.7836371 0.8345337 0.8350512 0.8365318 :EIG00056: 0.8485522 0.8485522 0.8575144 0.8575144 0.8593577 :EIG00061: 0.8625624 0.8672702 0.8672702 0.8746367 0.8832049 :EIG00066: 0.8832049 0.9005277 0.9364099 0.9634841 0.9932397 :EIG00071: 1.0110375 1.0595003 1.0801066 1.0869598 1.0869598 :EIG00076: 1.1078547 1.1078547 1.1831110 1.2508873 1.2508873 :EIG00081: 1.2674888 1.3573878 1.4378105 1.4617308 1.4617308 :EIG00086: 1.5264831 1.5313283 1.5702799 1.5762335 1.5762335 :EIG00091: 1.6789214 1.6789214 1.6921704 1.7607655 1.8687330 :EIG00096: 1.9083877 1.9083877 1.9482567 1.9675582 1.9675582 :EIG00101: 1.9687282 1.9910815 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369640 0.421891 2.00000000 :BAN00039: 39 0.378365 0.439638 2.00000000 :BAN00040: 40 0.401688 0.441329 2.00000000 :BAN00041: 41 0.414083 0.458345 2.00000000 :BAN00042: 42 0.440582 0.494468 2.00000000 :BAN00043: 43 0.451380 0.527874 2.00000000 :BAN00044: 44 0.460396 0.546857 1.98156832 :BAN00045: 45 0.494528 0.557391 1.93393656 :BAN00046: 46 0.496574 0.557391 1.90553136 :BAN00047: 47 0.514690 0.657774 0.09558069 :BAN00048: 48 0.517955 0.681862 0.08338307 :BAN00049: 49 0.593576 0.754309 0.00000000 :BAN00050: 50 0.594042 0.754309 0.00000000 :BAN00051: 51 0.743833 0.835775 0.00000000 :BAN00052: 52 0.783637 0.837106 0.00000000 :BAN00053: 53 0.822498 0.842470 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3054 0.0000 1.2967 1.2719 1.1699 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.895529 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.810629 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421227 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210859 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 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501693 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.823498402 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242206867 Ry :2S 001: 2S -59.166084318 Ry :2PP001: 2P* -50.868317426 Ry :2P 001: 2P -49.950893252 Ry :3S 001: 3S -5.836035988 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.491 0.000 0.000 -581.491 :1S 002: 1S -860.072548229 Ry :2S 002: 2S -108.204941767 Ry :2PP002: 2P* -96.561500724 Ry :2P 002: 2P -93.874215841 Ry :3S 002: 3S -12.961797693 Ry :3PP002: 3P* -9.050756669 Ry :3P 002: 3P -8.681705912 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544866073 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.349 0.000 0.000 -762.349 :1S 004: 1S -2844.675197685 Ry :2S 004: 2S -451.659349962 Ry :2PP004: 2P* -425.873661735 Ry :2P 004: 2P -395.508307625 Ry :3S 004: 3S -95.664121720 Ry :3PP004: 3P* -84.798166182 Ry :3P 004: 3P -78.879676653 Ry :3DD004: 3D* -59.857849986 Ry :3D 004: 3D -58.591689886 Ry :4S 004: 4S -18.369990344 Ry :4PP004: 4P* -14.373182630 Ry :4P 004: 4P -13.115421716 Ry :4DD004: 4D* -6.567009018 Ry :4D 004: 4D -6.348894631 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866926 0.000000 14883.108500 14888.975426 :RTO002: 2 39.248607 0.000000 34991.570101 35030.818707 :RTO003: 3 15.200628 0.000000 304.050004 319.250632 :RTO004: 4 321.193567 0.000000 350518.810263 350840.003831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212269 :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= 12.4233384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001765 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002695 :DIS : CHARGE DISTANCE ( 0.0009655 for atom 1 spin 1) 0.0003928 :BIG check (qbig,qrms,qtot) 0.322D-03 0.364D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10388 DISTAN 0.0001866 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002964 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9897 Expected 0.1421 Next 0.1391 All 1.0015 :INFO : Bounds 0.671D-01 0.200D+00 0.719D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.454 RED 0.990 PRED 0.142 NEXT 0.139 :INFO : DMIXM and Projections 0.671D-01 0.139D+00 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.168D-03 ANGLE= 104.9 DEGREES :DIRB : |BROYD|= 0.799D-03 |PRATT|= 0.850D-03 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267336 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969031 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.727 0.000 0.000 159.727 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.000 0.000 0.000 121.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.727 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.000000000 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 = 0.55074E+00 :EFG001: EFG = 0.85286 *10**21 V / m**2 V20 TOT/SRF= 0.73860 -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 -0.42643 0.00000 0.00000 -0.42643 0.00000 0.00000 0.00000 -0.42643 0.00000 0.00000 -0.42643 0.00000 0.00000 0.00000 0.85286 0.00000 0.00000 0.85286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.82007 *10**21 V / m**2 V20 TOT/SRF= -1.57622 -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 0.91003 0.00000 0.00000 0.91003 0.00000 0.00000 0.00000 0.91003 0.00000 0.00000 0.91003 0.00000 0.00000 0.00000 -1.82007 0.00000 0.00000 -1.82007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08075 *10**21 V / m**2 V20 TOT/SRF= 0.93596 -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 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 1.08075 0.00000 0.00000 1.08075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90208E-01 :EFG004: EFG = 3.51907 *10**21 V / m**2 V20 TOT/SRF= 3.04760 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75953 0.00000 0.00000 -1.75953 0.00000 0.00000 0.00000 -1.75953 0.00000 0.00000 -1.75953 0.00000 0.00000 0.00000 3.51907 0.00000 0.00000 3.51907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.492 0.000 0.000 741.492 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.262 0.000 0.000 883.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214076E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214076E-02 :DEN : DENSITY INTEGRALS = -19163.498740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19863 -0.83425 v5,v5c,v5x -1.05137 -0.29104 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -1.9750 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: -3.3471781 -3.3471781 -3.3430749 -3.3430749 -3.3374493 :EIG00006: -3.3365779 -1.9686275 -1.9683851 -1.9678457 -1.9678457 :EIG00011: -1.9677885 -1.9677885 -1.9676341 -1.9676142 -1.9668200 :EIG00016: -1.9667744 -1.7309891 -1.7143204 -0.7938993 -0.6957745 :EIG00021: -0.5447907 -0.5447907 -0.5184234 -0.5097293 -0.5097293 :EIG00026: -0.4253726 -0.2545286 -0.1729704 0.2470398 0.2824198 :EIG00031: 0.2865415 0.3043148 0.3043148 0.3375938 0.3375938 :EIG00036: 0.3430972 0.3925231 0.4131090 0.4131090 0.4140879 :EIG00041: 0.4140879 0.4900614 0.5278614 0.5292479 0.5558344 :EIG00046: 0.5558344 0.5703760 0.6799392 0.7543005 0.7543005 :EIG00051: 0.7582090 0.7836425 0.8345257 0.8350696 0.8365272 :EIG00056: 0.8485701 0.8485701 0.8575320 0.8575320 0.8593752 :EIG00061: 0.8625765 0.8672898 0.8672898 0.8746547 0.8832243 :EIG00066: 0.8832243 0.9005299 0.9364235 0.9634879 0.9932459 :EIG00071: 1.0110415 1.0594965 1.0801037 1.0869561 1.0869561 :EIG00076: 1.1078556 1.1078556 1.1831055 1.2508849 1.2508849 :EIG00081: 1.2674879 1.3573810 1.4378003 1.4617264 1.4617264 :EIG00086: 1.5264722 1.5313245 1.5702692 1.5762260 1.5762260 :EIG00091: 1.6789191 1.6789191 1.6921636 1.7607579 1.8687268 :EIG00096: 1.9083807 1.9083807 1.9482518 1.9675514 1.9675514 :EIG00101: 1.9687253 1.9910807 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369633 0.421896 2.00000000 :BAN00039: 39 0.378363 0.439629 2.00000000 :BAN00040: 40 0.401693 0.441320 2.00000000 :BAN00041: 41 0.414088 0.458335 2.00000000 :BAN00042: 42 0.440573 0.494459 2.00000000 :BAN00043: 43 0.451371 0.527864 2.00000000 :BAN00044: 44 0.460390 0.546849 1.98156692 :BAN00045: 45 0.494520 0.557382 1.93393739 :BAN00046: 46 0.496565 0.557382 1.90552819 :BAN00047: 47 0.514680 0.657766 0.09558258 :BAN00048: 48 0.517946 0.681856 0.08338493 :BAN00049: 49 0.593566 0.754300 0.00000000 :BAN00050: 50 0.594032 0.754300 0.00000000 :BAN00051: 51 0.743825 0.835790 0.00000000 :BAN00052: 52 0.783642 0.837124 0.00000000 :BAN00053: 53 0.822509 0.842487 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3054 0.0000 1.2967 1.2720 1.1699 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.896687 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.810728 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421211 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210967 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498958 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7714 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501873 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.823747687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242220381 Ry :2S 001: 2S -59.166096489 Ry :2PP001: 2P* -50.868329839 Ry :2P 001: 2P -49.950905644 Ry :3S 001: 3S -5.836044922 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.697 0.000 0.000 -581.697 :1S 002: 1S -860.072554112 Ry :2S 002: 2S -108.204946574 Ry :2PP002: 2P* -96.561505691 Ry :2P 002: 2P -93.874220788 Ry :3S 002: 3S -12.961802333 Ry :3PP002: 3P* -9.050761358 Ry :3P 002: 3P -8.681710626 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544855206 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.304 0.000 0.000 -762.304 :1S 004: 1S -2844.675177200 Ry :2S 004: 2S -451.659325834 Ry :2PP004: 2P* -425.873638323 Ry :2P 004: 2P -395.508283957 Ry :3S 004: 3S -95.664092609 Ry :3PP004: 3P* -84.798137301 Ry :3P 004: 3P -78.879647591 Ry :3DD004: 3D* -59.857821471 Ry :3D 004: 3D -58.591661297 Ry :4S 004: 4S -18.369962108 Ry :4PP004: 4P* -14.373154796 Ry :4P 004: 4P -13.115394311 Ry :4DD004: 4D* -6.566982752 Ry :4D 004: 4D -6.348868528 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866943 0.000000 14883.108613 14888.975556 :RTO002: 2 39.248549 0.000000 34991.570117 35030.818666 :RTO003: 3 15.200595 0.000000 304.050005 319.250599 :RTO004: 4 321.192499 0.000000 350518.810117 350840.002617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267336 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969031 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002062 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003245 :DIS : CHARGE DISTANCE ( 0.0009561 for atom 1 spin 1) 0.0004168 :BIG check (qbig,qrms,qtot) 0.319D-03 0.370D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10392 DISTAN 0.0001962 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002918 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0186 Expected 0.1391 Next 0.1420 All 0.9872 :INFO : Bounds 0.680D-01 0.200D+00 0.704D+00 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.461 RED 1.019 PRED 0.139 NEXT 0.142 :INFO : DMIXM and Projections 0.680D-01 0.142D+00 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.179D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.586D-04 |PRATT|= 0.851D-03 ANGLE= 78.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969035 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.795 0.000 0.000 159.795 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.958 0.000 0.000 120.958 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.795 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.958 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.795000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.958000000 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 = 0.55074E+00 :EFG001: EFG = 0.85264 *10**21 V / m**2 V20 TOT/SRF= 0.73841 -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 -0.42632 0.00000 0.00000 -0.42632 0.00000 0.00000 0.00000 -0.42632 0.00000 0.00000 -0.42632 0.00000 0.00000 0.00000 0.85264 0.00000 0.00000 0.85264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.81990 *10**21 V / m**2 V20 TOT/SRF= -1.57608 -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 0.90995 0.00000 0.00000 0.90995 0.00000 0.00000 0.00000 0.90995 0.00000 0.00000 0.90995 0.00000 0.00000 0.00000 -1.81990 0.00000 0.00000 -1.81990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08074 *10**21 V / m**2 V20 TOT/SRF= 0.93595 -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 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 1.08074 0.00000 0.00000 1.08074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90207E-01 :EFG004: EFG = 3.51890 *10**21 V / m**2 V20 TOT/SRF= 3.04745 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75945 0.00000 0.00000 -1.75945 0.00000 0.00000 0.00000 -1.75945 0.00000 0.00000 -1.75945 0.00000 0.00000 0.00000 3.51890 0.00000 0.00000 3.51890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.501 0.000 0.000 741.501 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 883.277 0.000 0.000 883.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654331E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214090E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214090E-02 :DEN : DENSITY INTEGRALS = -19163.498619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19863 -0.83425 v5,v5c,v5x -1.05137 -0.29104 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -1.9750 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: -3.3471786 -3.3471786 -3.3430754 -3.3430754 -3.3374493 :EIG00006: -3.3365779 -1.9686267 -1.9683843 -1.9678449 -1.9678449 :EIG00011: -1.9677876 -1.9677876 -1.9676333 -1.9676134 -1.9668192 :EIG00016: -1.9667735 -1.7309900 -1.7143213 -0.7938994 -0.6957741 :EIG00021: -0.5447915 -0.5447915 -0.5184242 -0.5097302 -0.5097302 :EIG00026: -0.4253731 -0.2545285 -0.1729703 0.2470397 0.2824197 :EIG00031: 0.2865415 0.3043148 0.3043148 0.3375937 0.3375937 :EIG00036: 0.3430971 0.3925227 0.4131090 0.4131090 0.4140881 :EIG00041: 0.4140881 0.4900612 0.5278610 0.5292477 0.5558342 :EIG00046: 0.5558342 0.5703754 0.6799391 0.7543004 0.7543004 :EIG00051: 0.7582084 0.7836417 0.8345255 0.8350685 0.8365270 :EIG00056: 0.8485690 0.8485690 0.8575310 0.8575310 0.8593741 :EIG00061: 0.8625756 0.8672887 0.8672887 0.8746537 0.8832231 :EIG00066: 0.8832231 0.9005292 0.9364227 0.9634873 0.9932453 :EIG00071: 1.0110407 1.0594962 1.0801034 1.0869558 1.0869558 :EIG00076: 1.1078551 1.1078551 1.1831051 1.2508847 1.2508847 :EIG00081: 1.2674876 1.3573806 1.4378000 1.4617260 1.4617260 :EIG00086: 1.5264720 1.5313241 1.5702690 1.5762257 1.5762257 :EIG00091: 1.6789188 1.6789188 1.6921637 1.7607574 1.8687266 :EIG00096: 1.9083804 1.9083804 1.9482511 1.9675511 1.9675511 :EIG00101: 1.9687250 1.9910802 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369633 0.421896 2.00000000 :BAN00039: 39 0.378363 0.439629 2.00000000 :BAN00040: 40 0.401693 0.441320 2.00000000 :BAN00041: 41 0.414088 0.458335 2.00000000 :BAN00042: 42 0.440573 0.494459 2.00000000 :BAN00043: 43 0.451371 0.527864 2.00000000 :BAN00044: 44 0.460390 0.546849 1.98156674 :BAN00045: 45 0.494520 0.557382 1.93393735 :BAN00046: 46 0.496564 0.557382 1.90552767 :BAN00047: 47 0.514679 0.657766 0.09558296 :BAN00048: 48 0.517945 0.681856 0.08338528 :BAN00049: 49 0.593566 0.754300 0.00000000 :BAN00050: 50 0.594031 0.754300 0.00000000 :BAN00051: 51 0.743825 0.835789 0.00000000 :BAN00052: 52 0.783642 0.837123 0.00000000 :BAN00053: 53 0.822508 0.842486 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3054 0.0000 1.2967 1.2720 1.1699 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.896852 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.810720 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421208 :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 1.4813 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: 1.8571 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210967 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498960 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7714 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501860 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.823749746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242219949 Ry :2S 001: 2S -59.166096544 Ry :2PP001: 2P* -50.868329842 Ry :2P 001: 2P -49.950905651 Ry :3S 001: 3S -5.836045269 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.708 0.000 0.000 -581.708 :1S 002: 1S -860.072552701 Ry :2S 002: 2S -108.204945139 Ry :2PP002: 2P* -96.561504246 Ry :2P 002: 2P -93.874219344 Ry :3S 002: 3S -12.961801448 Ry :3PP002: 3P* -9.050760482 Ry :3P 002: 3P -8.681709764 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544853532 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.321 0.000 0.000 -762.321 :1S 004: 1S -2844.675179910 Ry :2S 004: 2S -451.659328242 Ry :2PP004: 2P* -425.873640792 Ry :2P 004: 2P -395.508286404 Ry :3S 004: 3S -95.664094511 Ry :3PP004: 3P* -84.798139229 Ry :3P 004: 3P -78.879649492 Ry :3DD004: 3D* -59.857823440 Ry :3D 004: 3D -58.591663257 Ry :4S 004: 4S -18.369963475 Ry :4PP004: 4P* -14.373156153 Ry :4P 004: 4P -13.115395648 Ry :4DD004: 4D* -6.566984057 Ry :4D 004: 4D -6.348869826 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866944 0.000000 14883.108615 14888.975559 :RTO002: 2 39.248536 0.000000 34991.570103 35030.818639 :RTO003: 3 15.200589 0.000000 304.050003 319.250592 :RTO004: 4 321.192533 0.000000 350518.810190 350840.002723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212077 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969035 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003231 :DIS : CHARGE DISTANCE ( 0.0009537 for atom 1 spin 1) 0.0004174 :BIG check (qbig,qrms,qtot) 0.318D-03 0.369D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10394 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002913 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 1.0006 Expected 0.1420 Next 0.1415 All 0.9987 :INFO : Bounds 0.681D-01 0.200D+00 0.707D+00 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 3.471 RED 1.001 PRED 0.142 NEXT 0.142 :INFO : DMIXM and Projections 0.681D-01 0.142D+00 :DIRP : |BROYD|= 0.501D-04 |PRATT|= 0.180D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.851D-03 ANGLE= 89.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214737 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.793 0.000 0.000 159.793 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.956 0.000 0.000 120.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.793 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.956000000 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 = 0.55073E+00 :EFG001: EFG = 0.85289 *10**21 V / m**2 V20 TOT/SRF= 0.73862 -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 -0.42644 0.00000 0.00000 -0.42644 0.00000 0.00000 0.00000 -0.42644 0.00000 0.00000 -0.42644 0.00000 0.00000 0.00000 0.85289 0.00000 0.00000 0.85289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.81997 *10**21 V / m**2 V20 TOT/SRF= -1.57614 -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 0.90998 0.00000 0.00000 0.90998 0.00000 0.00000 0.00000 0.90998 0.00000 0.00000 0.90998 0.00000 0.00000 0.00000 -1.81997 0.00000 0.00000 -1.81997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08074 *10**21 V / m**2 V20 TOT/SRF= 0.93595 -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 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 1.08074 0.00000 0.00000 1.08074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90208E-01 :EFG004: EFG = 3.51898 *10**21 V / m**2 V20 TOT/SRF= 3.04753 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75949 0.00000 0.00000 -1.75949 0.00000 0.00000 0.00000 -1.75949 0.00000 0.00000 -1.75949 0.00000 0.00000 0.00000 3.51898 0.00000 0.00000 3.51898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.529 0.000 0.000 741.529 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 883.224 0.000 0.000 883.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214045E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214045E-02 :DEN : DENSITY INTEGRALS = -19163.499130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63562 0.19863 -0.83425 v5,v5c,v5x -1.05137 -0.29104 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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: -3.3471791 -3.3471791 -3.3430759 -3.3430759 -3.3374500 :EIG00006: -3.3365786 -1.9686297 -1.9683873 -1.9678479 -1.9678479 :EIG00011: -1.9677906 -1.9677906 -1.9676363 -1.9676163 -1.9668222 :EIG00016: -1.9667766 -1.7309861 -1.7143174 -0.7938984 -0.6957741 :EIG00021: -0.5447884 -0.5447884 -0.5184211 -0.5097269 -0.5097269 :EIG00026: -0.4253710 -0.2545300 -0.1729720 0.2470397 0.2824185 :EIG00031: 0.2865420 0.3043154 0.3043154 0.3375926 0.3375926 :EIG00036: 0.3430963 0.3925218 0.4131076 0.4131076 0.4140883 :EIG00041: 0.4140883 0.4900603 0.5278603 0.5292469 0.5558332 :EIG00046: 0.5558332 0.5703748 0.6799386 0.7542995 0.7542995 :EIG00051: 0.7582099 0.7836444 0.8345246 0.8350737 0.8365269 :EIG00056: 0.8485743 0.8485743 0.8575361 0.8575361 0.8593794 :EIG00061: 0.8625799 0.8672944 0.8672944 0.8746589 0.8832287 :EIG00066: 0.8832287 0.9005313 0.9364268 0.9634893 0.9932477 :EIG00071: 1.0110431 1.0594964 1.0801038 1.0869561 1.0869561 :EIG00076: 1.1078563 1.1078563 1.1831054 1.2508849 1.2508849 :EIG00081: 1.2674881 1.3573806 1.4377992 1.4617262 1.4617262 :EIG00086: 1.5264709 1.5313245 1.5702678 1.5762253 1.5762253 :EIG00091: 1.6789190 1.6789190 1.6921623 1.7607576 1.8687261 :EIG00096: 1.9083801 1.9083801 1.9482521 1.9675507 1.9675507 :EIG00101: 1.9687253 1.9910813 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369632 0.421897 2.00000000 :BAN00039: 39 0.378363 0.439628 2.00000000 :BAN00040: 40 0.401694 0.441319 2.00000000 :BAN00041: 41 0.414088 0.458334 2.00000000 :BAN00042: 42 0.440572 0.494458 2.00000000 :BAN00043: 43 0.451370 0.527863 2.00000000 :BAN00044: 44 0.460389 0.546848 1.98156680 :BAN00045: 45 0.494519 0.557381 1.93393761 :BAN00046: 46 0.496564 0.557381 1.90552806 :BAN00047: 47 0.514679 0.657765 0.09558252 :BAN00048: 48 0.517945 0.681855 0.08338502 :BAN00049: 49 0.593565 0.754299 0.00000000 :BAN00050: 50 0.594031 0.754299 0.00000000 :BAN00051: 51 0.743825 0.835794 0.00000000 :BAN00052: 52 0.783644 0.837128 0.00000000 :BAN00053: 53 0.822512 0.842491 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 70.363548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8000 9.785058.4141 0.3159 4.3102 5.4748 0.000028.9500 1.704912.485815.2734 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 1.7128 0.3669 3.7227 0.3703 58.3418 0.3771 0.3098 0.3653 :VZZ001: EFG INSIDE SPHERE 1 = -800.885419 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 21.668657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.3633 8.300311.8740 0.0958 1.0486 7.2518 0.0000 2.0548 2.1614 2.6742 4.9836 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2504 0.4675 8.2875 0.3707 1.9131 0.3646 0.0954 0.3848 :VZZ002: EFG INSIDE SPHERE 2 = 427.587548 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 25.730152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.406222.5470 0.4732 0.2536 2.200420.3466 0.0000 0.1628 0.0324 0.0616 0.2164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.5491 0.3840 22.3764 0.3490 0.4434 0.3990 0.2447 0.3651 :VZZ003: EFG INSIDE SPHERE 3 = 296.739758 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 42.802671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.1597 5.541113.603421.4335 1.7869 3.7541 0.0000 1.3387 5.9783 4.0977 2.1887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7714 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.3076 0.3781 0.7696 0.3556 13.5835 0.3685 21.4274 0.4031 :VZZ004: EFG INSIDE SPHERE 4 = 273.146200 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.236017 :SUM : SUM OF EIGENVALUES = -81.823790237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242223022 Ry :2S 001: 2S -59.166098308 Ry :2PP001: 2P* -50.868331757 Ry :2P 001: 2P -49.950907553 Ry :3S 001: 3S -5.836045833 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.718 0.000 0.000 -581.718 :1S 002: 1S -860.072557541 Ry :2S 002: 2S -108.204949856 Ry :2PP002: 2P* -96.561509019 Ry :2P 002: 2P -93.874224110 Ry :3S 002: 3S -12.961804543 Ry :3PP002: 3P* -9.050763559 Ry :3P 002: 3P -8.681712806 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544856202 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.270 0.000 0.000 -762.270 :1S 004: 1S -2844.675170654 Ry :2S 004: 2S -451.659319138 Ry :2PP004: 2P* -425.873631656 Ry :2P 004: 2P -395.508277279 Ry :3S 004: 3S -95.664085817 Ry :3PP004: 3P* -84.798130511 Ry :3P 004: 3P -78.879640807 Ry :3DD004: 3D* -59.857814681 Ry :3D 004: 3D -58.591654508 Ry :4S 004: 4S -18.369956099 Ry :4PP004: 4P* -14.373148857 Ry :4P 004: 4P -13.115388455 Ry :4DD004: 4D* -6.566977100 Ry :4D 004: 4D -6.348862906 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 30.786226 0.000000 14883.108625 14913.894851 :RTO002: 2 47.663294 0.000000 34991.570144 35039.233437 :RTO003: 3 22.387223 0.000000 304.050007 326.437230 :RTO004: 4 394.498037 0.000000 350518.810016 350913.308054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 88.0579653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 82.3627035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 39.6678962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 27.7301518 :NTO004: TOTAL CHARGE IN SPHERE 4 = 88.8001602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 565.17979 0.43880 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214737 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 42.7713123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 8.3542262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 14.5327309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 24.6966834 :DIS : CHARGE DISTANCE (42.7713123 for atom 1 spin 1) 22.5887382 :BIG check (qbig,qrms,qtot) 0.143D+02 0.184D+02 0.226D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10389 DISTAN 12.4050246 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 11.8036429 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction ******** Expected 0.1415 Next 0.0001 All ******** :INFO : Bounds 0.340D-01 0.200D+00 0.100D+03 0.340D-01 :DIRM : MEMORY 8/8 RESCALE 3.469 RED ******** PRED 0.142 NEXT 0.000 :INFO : DMIXM and Projections 0.340D-01 0.634D-04 :DIRP : |BROYD|= 0.541D-03 |PRATT|= 0.567D+01 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.178D+02 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434108 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.811 0.000 0.000 159.811 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.954 0.000 0.000 120.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.811 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.954 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.811000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.954000000 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 = 0.55081E+00 :EFG001: EFG = 0.84832 *10**21 V / m**2 V20 TOT/SRF= 0.73466 -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 -0.42416 0.00000 0.00000 -0.42416 0.00000 0.00000 0.00000 -0.42416 0.00000 0.00000 -0.42416 0.00000 0.00000 0.00000 0.84832 0.00000 0.00000 0.84832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82711 *10**21 V / m**2 V20 TOT/SRF= -1.58232 -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 0.91356 0.00000 0.00000 0.91356 0.00000 0.00000 0.00000 0.91356 0.00000 0.00000 0.91356 0.00000 0.00000 0.00000 -1.82711 0.00000 0.00000 -1.82711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08196 *10**21 V / m**2 V20 TOT/SRF= 0.93700 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54098 0.00000 0.00000 -0.54098 0.00000 0.00000 0.00000 -0.54098 0.00000 0.00000 -0.54098 0.00000 0.00000 0.00000 1.08196 0.00000 0.00000 1.08196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90179E-01 :EFG004: EFG = 3.52340 *10**21 V / m**2 V20 TOT/SRF= 3.05135 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76170 0.00000 0.00000 -1.76170 0.00000 0.00000 0.00000 -1.76170 0.00000 0.00000 -1.76170 0.00000 0.00000 0.00000 3.52340 0.00000 0.00000 3.52340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.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 883.980 0.000 0.000 883.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013281E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013281E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214286E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214286E-02 :DEN : DENSITY INTEGRALS = -19163.506847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19858 -0.83426 v5,v5c,v5x -1.05130 -0.29097 -0.76033 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -1.9750 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: -3.3470082 -3.3470082 -3.3429045 -3.3429045 -3.3372645 :EIG00006: -3.3363929 -1.9686207 -1.9683783 -1.9678384 -1.9678384 :EIG00011: -1.9677812 -1.9677812 -1.9676273 -1.9676074 -1.9668123 :EIG00016: -1.9667667 -1.7310221 -1.7143530 -0.7939298 -0.6958069 :EIG00021: -0.5448233 -0.5448233 -0.5184504 -0.5097614 -0.5097614 :EIG00026: -0.4253966 -0.2544962 -0.1729438 0.2470385 0.2824734 :EIG00031: 0.2865095 0.3042873 0.3042873 0.3376786 0.3376786 :EIG00036: 0.3431547 0.3926586 0.4131832 0.4131832 0.4140748 :EIG00041: 0.4140748 0.4902019 0.5280134 0.5293574 0.5559523 :EIG00046: 0.5559523 0.5705333 0.6799535 0.7543699 0.7543699 :EIG00051: 0.7582239 0.7836306 0.8346028 0.8350339 0.8365405 :EIG00056: 0.8485381 0.8485381 0.8575027 0.8575027 0.8593447 :EIG00061: 0.8625573 0.8672597 0.8672597 0.8746247 0.8831932 :EIG00066: 0.8831932 0.9005037 0.9364155 0.9634681 0.9932436 :EIG00071: 1.0110120 1.0595278 1.0801007 1.0869663 1.0869663 :EIG00076: 1.1078504 1.1078504 1.1831081 1.2508910 1.2508910 :EIG00081: 1.2674926 1.3574026 1.4378237 1.4617344 1.4617344 :EIG00086: 1.5265300 1.5313144 1.5702991 1.5762628 1.5762628 :EIG00091: 1.6789141 1.6789141 1.6922101 1.7607803 1.8687441 :EIG00096: 1.9084037 1.9084037 1.9482562 1.9675612 1.9675612 :EIG00101: 1.9687255 1.9910901 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369692 0.421875 2.00000000 :BAN00039: 39 0.378391 0.439754 2.00000000 :BAN00040: 40 0.401672 0.441443 2.00000000 :BAN00041: 41 0.414075 0.458474 2.00000000 :BAN00042: 42 0.440695 0.494603 2.00000000 :BAN00043: 43 0.451467 0.528016 2.00000000 :BAN00044: 44 0.460420 0.546942 1.98155846 :BAN00045: 45 0.494629 0.557496 1.93384947 :BAN00046: 46 0.496700 0.557496 1.90552578 :BAN00047: 47 0.514786 0.657839 0.09560347 :BAN00048: 48 0.518075 0.681881 0.08346283 :BAN00049: 49 0.593713 0.754370 0.00000000 :BAN00050: 50 0.594177 0.754370 0.00000000 :BAN00051: 51 0.743890 0.835764 0.00000000 :BAN00052: 52 0.783631 0.837090 0.00000000 :BAN00053: 53 0.822494 0.842456 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04062 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042447 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1909 0.0261 2.1185 4.3054 0.0000 1.2965 1.2718 1.1698 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3958 6.1186 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.903961 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0175 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.815301 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3526 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210573 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 5.0453 0.3841 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.499716 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.819882962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241942454 Ry :2S 001: 2S -59.165838853 Ry :2PP001: 2P* -50.868068479 Ry :2P 001: 2P -49.950644634 Ry :3S 001: 3S -5.835864829 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.228 0.000 0.000 -581.228 :1S 002: 1S -860.072550181 Ry :2S 002: 2S -108.204941776 Ry :2PP002: 2P* -96.561501012 Ry :2P 002: 2P -93.874216091 Ry :3S 002: 3S -12.961795840 Ry :3PP002: 3P* -9.050754784 Ry :3P 002: 3P -8.681703986 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544870377 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.865 0.000 0.000 -762.865 :1S 004: 1S -2844.675172485 Ry :2S 004: 2S -451.659328489 Ry :2PP004: 2P* -425.873639413 Ry :2P 004: 2P -395.508285600 Ry :3S 004: 3S -95.664108816 Ry :3PP004: 3P* -84.798152826 Ry :3P 004: 3P -78.879663817 Ry :3DD004: 3D* -59.857835835 Ry :3D 004: 3D -58.591675908 Ry :4S 004: 4S -18.369992096 Ry :4PP004: 4P* -14.373185022 Ry :4P 004: 4P -13.115425005 Ry :4DD004: 4D* -6.567014044 Ry :4D 004: 4D -6.348899954 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866543 0.000000 14883.106904 14888.973447 :RTO002: 2 39.248728 0.000000 34991.570095 35030.818823 :RTO003: 3 15.200585 0.000000 304.049978 319.250563 :RTO004: 4 321.193591 0.000000 350518.809595 350840.003187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4191705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212728 :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= 12.4231912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434108 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019206 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002120 :DIS : CHARGE DISTANCE ( 0.0019206 for atom 1 spin 1) 0.0006094 :BIG check (qbig,qrms,qtot) 0.640D-03 0.687D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10391 DISTAN 0.0001818 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0005164 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.0852 All 0.0000 :INFO : Bounds 0.681D-01 0.200D+00 0.117D+01 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 3.551 RED 0.000 PRED 0.000 NEXT 0.085 :INFO : DMIXM and Projections 0.681D-01 0.852D-01 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.170D-03 ANGLE= 100.7 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.148D-02 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.401 0.000 0.000 159.401 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.115 0.000 0.000 121.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.401 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.115 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.401000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.115000000 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 = 0.55077E+00 :EFG001: EFG = 0.85141 *10**21 V / m**2 V20 TOT/SRF= 0.73735 -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 -0.42571 0.00000 0.00000 -0.42571 0.00000 0.00000 0.00000 -0.42571 0.00000 0.00000 -0.42571 0.00000 0.00000 0.00000 0.85141 0.00000 0.00000 0.85141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82384 *10**21 V / m**2 V20 TOT/SRF= -1.57949 -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 0.91192 0.00000 0.00000 0.91192 0.00000 0.00000 0.00000 0.91192 0.00000 0.00000 0.91192 0.00000 0.00000 0.00000 -1.82384 0.00000 0.00000 -1.82384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08133 *10**21 V / m**2 V20 TOT/SRF= 0.93646 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 1.08133 0.00000 0.00000 1.08133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90195E-01 :EFG004: EFG = 3.52176 *10**21 V / m**2 V20 TOT/SRF= 3.04993 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76088 0.00000 0.00000 -1.76088 0.00000 0.00000 0.00000 -1.76088 0.00000 0.00000 -1.76088 0.00000 0.00000 0.00000 3.52176 0.00000 0.00000 3.52176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.191 0.000 0.000 741.191 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.834 0.000 0.000 883.834 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654199E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214255E-02 :DEN : DENSITY INTEGRALS = -19163.498014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19859 -0.83426 v5,v5c,v5x -1.05135 -0.29102 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -1.9750 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: -3.3471262 -3.3471262 -3.3430229 -3.3430229 -3.3373929 :EIG00006: -3.3365214 -1.9686185 -1.9683762 -1.9678364 -1.9678364 :EIG00011: -1.9677792 -1.9677792 -1.9676251 -1.9676052 -1.9668105 :EIG00016: -1.9667648 -1.7310153 -1.7143465 -0.7939229 -0.6958004 :EIG00021: -0.5448135 -0.5448135 -0.5184440 -0.5097519 -0.5097519 :EIG00026: -0.4253921 -0.2545109 -0.1729529 0.2470344 0.2824443 :EIG00031: 0.2865195 0.3042939 0.3042939 0.3376241 0.3376241 :EIG00036: 0.3431158 0.3925679 0.4131383 0.4131383 0.4140706 :EIG00041: 0.4140706 0.4901081 0.5279093 0.5292857 0.5558748 :EIG00046: 0.5558748 0.5704254 0.6799461 0.7543264 0.7543264 :EIG00051: 0.7582102 0.7836296 0.8345530 0.8350349 0.8365334 :EIG00056: 0.8485377 0.8485377 0.8575011 0.8575011 0.8593441 :EIG00061: 0.8625531 0.8672564 0.8672564 0.8746227 0.8831904 :EIG00066: 0.8831904 0.9005153 0.9364029 0.9634735 0.9932351 :EIG00071: 1.0110236 1.0595062 1.0801013 1.0869596 1.0869596 :EIG00076: 1.1078490 1.1078490 1.1831061 1.2508859 1.2508859 :EIG00081: 1.2674860 1.3573911 1.4378153 1.4617301 1.4617301 :EIG00086: 1.5264976 1.5313218 1.5702881 1.5762415 1.5762415 :EIG00091: 1.6789153 1.6789153 1.6921845 1.7607684 1.8687357 :EIG00096: 1.9083922 1.9083922 1.9482534 1.9675575 1.9675575 :EIG00101: 1.9687251 1.9910783 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421876 2.00000000 :BAN00039: 39 0.378367 0.439671 2.00000000 :BAN00040: 40 0.401673 0.441362 2.00000000 :BAN00041: 41 0.414071 0.458380 2.00000000 :BAN00042: 42 0.440614 0.494507 2.00000000 :BAN00043: 43 0.451404 0.527912 2.00000000 :BAN00044: 44 0.460403 0.546881 1.98156486 :BAN00045: 45 0.494554 0.557421 1.93391233 :BAN00046: 46 0.496609 0.557421 1.90552749 :BAN00047: 47 0.514717 0.657792 0.09558857 :BAN00048: 48 0.517988 0.681866 0.08340675 :BAN00049: 49 0.593613 0.754326 0.00000000 :BAN00050: 50 0.594078 0.754326 0.00000000 :BAN00051: 51 0.743849 0.835762 0.00000000 :BAN00052: 52 0.783630 0.837091 0.00000000 :BAN00053: 53 0.822489 0.842455 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1917 0.0261 2.1185 4.3054 0.0000 1.2966 1.2719 1.1698 2.4533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1193 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.898864 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.811743 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421256 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210687 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.500975 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822701222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242137686 Ry :2S 001: 2S -59.166020936 Ry :2PP001: 2P* -50.868253092 Ry :2P 001: 2P -49.950829007 Ry :3S 001: 3S -5.835990394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.524 0.000 0.000 -581.524 :1S 002: 1S -860.072546859 Ry :2S 002: 2S -108.204938747 Ry :2PP002: 2P* -96.561497938 Ry :2P 002: 2P -93.874213025 Ry :3S 002: 3S -12.961793543 Ry :3PP002: 3P* -9.050752514 Ry :3P 002: 3P -8.681701742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544882596 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 -2844.675209718 Ry :2S 004: 2S -451.659362105 Ry :2PP004: 2P* -425.873673829 Ry :2P 004: 2P -395.508319734 Ry :3S 004: 3S -95.664134548 Ry :3PP004: 3P* -84.798178974 Ry :3P 004: 3P -78.879689488 Ry :3DD004: 3D* -59.857862704 Ry :3D 004: 3D -58.591702618 Ry :4S 004: 4S -18.370004446 Ry :4PP004: 4P* -14.373196786 Ry :4P 004: 4P -13.115435950 Ry :4DD004: 4D* -6.567023362 Ry :4D 004: 4D -6.348909004 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866805 0.000000 14883.108153 14888.974957 :RTO002: 2 39.248574 0.000000 34991.570127 35030.818700 :RTO003: 3 15.200634 0.000000 304.049999 319.250633 :RTO004: 4 321.193796 0.000000 350518.810495 350840.004291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212557 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002409 :DIS : CHARGE DISTANCE ( 0.0011960 for atom 1 spin 1) 0.0004223 :BIG check (qbig,qrms,qtot) 0.399D-03 0.436D-03 0.422D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10392 DISTAN 0.0001833 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003433 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.8539 Expected 0.0852 Next 0.1234 All 0.6707 :INFO : Bounds 0.101D+00 0.200D+00 0.810D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.607 RED 0.854 PRED 0.085 NEXT 0.123 :INFO : DMIXM and Projections 0.101D+00 0.123D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.260D-03 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.299D-03 |PRATT|= 0.148D-02 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214431 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.667 0.000 0.000 159.667 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.069 0.000 0.000 121.069 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.667 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.069 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.069000000 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 = 0.55078E+00 :EFG001: EFG = 0.85204 *10**21 V / m**2 V20 TOT/SRF= 0.73789 -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 -0.42602 0.00000 0.00000 -0.42602 0.00000 0.00000 0.00000 -0.42602 0.00000 0.00000 -0.42602 0.00000 0.00000 0.00000 0.85204 0.00000 0.00000 0.85204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.82253 *10**21 V / m**2 V20 TOT/SRF= -1.57836 -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 0.91126 0.00000 0.00000 0.91126 0.00000 0.00000 0.00000 0.91126 0.00000 0.00000 0.91126 0.00000 0.00000 0.00000 -1.82253 0.00000 0.00000 -1.82253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08174 *10**21 V / m**2 V20 TOT/SRF= 0.93682 -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 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 1.08174 0.00000 0.00000 1.08174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90189E-01 :EFG004: EFG = 3.52235 *10**21 V / m**2 V20 TOT/SRF= 3.05045 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76118 0.00000 0.00000 -1.76118 0.00000 0.00000 0.00000 -1.76118 0.00000 0.00000 -1.76118 0.00000 0.00000 0.00000 3.52235 0.00000 0.00000 3.52235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.022 0.000 0.000 741.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4013758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654236E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214274E-02 :DEN : DENSITY INTEGRALS = -19163.497093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19858 -0.83426 v5,v5c,v5x -1.05134 -0.29100 -0.76034 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33443 0.96923 -0.63480 v5,v5c,v5x 0.33443 0.96923 -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: -3.3471222 -3.3471222 -3.3430189 -3.3430189 -3.3373920 :EIG00006: -3.3365206 -1.9686060 -1.9683637 -1.9678242 -1.9678242 :EIG00011: -1.9677669 -1.9677669 -1.9676126 -1.9675926 -1.9667983 :EIG00016: -1.9667527 -1.7310250 -1.7143561 -0.7939341 -0.6958137 :EIG00021: -0.5448228 -0.5448228 -0.5184519 -0.5097610 -0.5097610 :EIG00026: -0.4254005 -0.2545023 -0.1729446 0.2470291 0.2824505 :EIG00031: 0.2865076 0.3042834 0.3042834 0.3376291 0.3376291 :EIG00036: 0.3431185 0.3925758 0.4131455 0.4131455 0.4140601 :EIG00041: 0.4140601 0.4901117 0.5279158 0.5292884 0.5558804 :EIG00046: 0.5558804 0.5704311 0.6799467 0.7543297 0.7543297 :EIG00051: 0.7582069 0.7836235 0.8345583 0.8350222 0.8365352 :EIG00056: 0.8485260 0.8485260 0.8574902 0.8574902 0.8593333 :EIG00061: 0.8625450 0.8672448 0.8672448 0.8746111 0.8831783 :EIG00066: 0.8831783 0.9005084 0.9363946 0.9634668 0.9932296 :EIG00071: 1.0110155 1.0595074 1.0800983 1.0869600 1.0869600 :EIG00076: 1.1078456 1.1078456 1.1831029 1.2508849 1.2508849 :EIG00081: 1.2674828 1.3573932 1.4378190 1.4617307 1.4617307 :EIG00086: 1.5265042 1.5313184 1.5702952 1.5762447 1.5762447 :EIG00091: 1.6789118 1.6789118 1.6921922 1.7607690 1.8687370 :EIG00096: 1.9083946 1.9083946 1.9482509 1.9675578 1.9675578 :EIG00101: 1.9687236 1.9910746 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369658 0.421865 2.00000000 :BAN00039: 39 0.378365 0.439676 2.00000000 :BAN00040: 40 0.401663 0.441368 2.00000000 :BAN00041: 41 0.414060 0.458387 2.00000000 :BAN00042: 42 0.440620 0.494510 2.00000000 :BAN00043: 43 0.451407 0.527918 2.00000000 :BAN00044: 44 0.460405 0.546884 1.98156723 :BAN00045: 45 0.494557 0.557426 1.93390916 :BAN00046: 46 0.496613 0.557426 1.90553262 :BAN00047: 47 0.514723 0.657795 0.09558702 :BAN00048: 48 0.517993 0.681867 0.08340397 :BAN00049: 49 0.593618 0.754330 0.00000000 :BAN00050: 50 0.594083 0.754330 0.00000000 :BAN00051: 51 0.743851 0.835751 0.00000000 :BAN00052: 52 0.783624 0.837079 0.00000000 :BAN00053: 53 0.822481 0.842443 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1917 0.0261 2.1185 4.3054 0.0000 1.2966 1.2719 1.1698 2.4533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1193 0.4815 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.898057 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.811776 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210583 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.500642 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822567254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242147158 Ry :2S 001: 2S -59.166027141 Ry :2PP001: 2P* -50.868259773 Ry :2P 001: 2P -49.950835645 Ry :3S 001: 3S -5.835987950 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.427 0.000 0.000 -581.427 :1S 002: 1S -860.072529567 Ry :2S 002: 2S -108.204922937 Ry :2PP002: 2P* -96.561481866 Ry :2P 002: 2P -93.874196987 Ry :3S 002: 3S -12.961780932 Ry :3PP002: 3P* -9.050739941 Ry :3P 002: 3P -8.681689232 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544899358 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.089 0.000 0.000 -763.089 :1S 004: 1S -2844.675224533 Ry :2S 004: 2S -451.659377384 Ry :2PP004: 2P* -425.873689008 Ry :2P 004: 2P -395.508334948 Ry :3S 004: 3S -95.664150414 Ry :3PP004: 3P* -84.798194817 Ry :3P 004: 3P -78.879705336 Ry :3DD004: 3D* -59.857878510 Ry :3D 004: 3D -58.591718430 Ry :4S 004: 4S -18.370019026 Ry :4PP004: 4P* -14.373211234 Ry :4P 004: 4P -13.115450241 Ry :4DD004: 4D* -6.567037280 Ry :4D 004: 4D -6.348922865 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866748 0.000000 14883.108340 14888.975088 :RTO002: 2 39.248422 0.000000 34991.570000 35030.818422 :RTO003: 3 15.200654 0.000000 304.050002 319.250655 :RTO004: 4 321.194055 0.000000 350518.810850 350840.004904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4182347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212735 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214431 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001363 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002275 :DIS : CHARGE DISTANCE ( 0.0011727 for atom 1 spin 1) 0.0004113 :BIG check (qbig,qrms,qtot) 0.391D-03 0.427D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10404 DISTAN 0.0001750 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003360 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.9667 Expected 0.1234 Next 0.3252 All 0.9776 :INFO : Bounds 0.104D+00 0.200D+00 0.308D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.128 RED 0.967 PRED 0.123 NEXT 0.325 :INFO : DMIXM and Projections 0.104D+00 0.325D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.291D-03 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.619D-02 |PRATT|= 0.149D-02 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4218042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268480 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215855 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.595 0.000 0.000 159.595 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.127 0.000 0.000 121.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.595 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.127000000 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 = 0.55080E+00 :EFG001: EFG = 0.84203 *10**21 V / m**2 V20 TOT/SRF= 0.72922 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42101 0.00000 0.00000 -0.42101 0.00000 0.00000 0.00000 -0.42101 0.00000 0.00000 -0.42101 0.00000 0.00000 0.00000 0.84203 0.00000 0.00000 0.84203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.80099 *10**21 V / m**2 V20 TOT/SRF= -1.55970 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90049 0.00000 0.00000 0.90049 0.00000 0.00000 0.00000 0.90049 0.00000 0.00000 0.90049 0.00000 0.00000 0.00000 -1.80099 0.00000 0.00000 -1.80099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63942E+00 :EFG003: EFG = 1.08389 *10**21 V / m**2 V20 TOT/SRF= 0.93868 -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 -0.54195 0.00000 0.00000 -0.54195 0.00000 0.00000 0.00000 -0.54195 0.00000 0.00000 -0.54195 0.00000 0.00000 0.00000 1.08389 0.00000 0.00000 1.08389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90128E-01 :EFG004: EFG = 3.51034 *10**21 V / m**2 V20 TOT/SRF= 3.04004 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75517 0.00000 0.00000 -1.75517 0.00000 0.00000 0.00000 -1.75517 0.00000 0.00000 -1.75517 0.00000 0.00000 0.00000 3.51034 0.00000 0.00000 3.51034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.922 0.000 0.000 741.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.960 0.000 0.000 885.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655424E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214332E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214332E-02 :DEN : DENSITY INTEGRALS = -19163.498643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19860 -0.83423 v5,v5c,v5x -1.05121 -0.29086 -0.76035 :VZERY:v0,v0c,v0x -0.75287 0.00000 -0.75287 v5,v5c,v5x -0.75287 0.00000 -0.75287 :VZERX:v0,v0c,v0x 0.33435 0.96911 -0.63476 v5,v5c,v5x 0.33435 0.96911 -0.63476 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471743 -3.3471743 -3.3430713 -3.3430713 -3.3374210 :EIG00006: -3.3365496 -1.9686133 -1.9683709 -1.9678317 -1.9678317 :EIG00011: -1.9677744 -1.9677744 -1.9676201 -1.9676001 -1.9668064 :EIG00016: -1.9667607 -1.7310182 -1.7143469 -0.7939723 -0.6958650 :EIG00021: -0.5448385 -0.5448385 -0.5184540 -0.5097734 -0.5097734 :EIG00026: -0.4254143 -0.2545111 -0.1729670 0.2469762 0.2824215 :EIG00031: 0.2864459 0.3042387 0.3042387 0.3376013 0.3376013 :EIG00036: 0.3430866 0.3925431 0.4131242 0.4131242 0.4140164 :EIG00041: 0.4140164 0.4900781 0.5278802 0.5292480 0.5558534 :EIG00046: 0.5558534 0.5703798 0.6799075 0.7542907 0.7542907 :EIG00051: 0.7581761 0.7836150 0.8345323 0.8350556 0.8365116 :EIG00056: 0.8485636 0.8485636 0.8575309 0.8575309 0.8593735 :EIG00061: 0.8625811 0.8672942 0.8672942 0.8746489 0.8832220 :EIG00066: 0.8832220 0.9004726 0.9364259 0.9634424 0.9932291 :EIG00071: 1.0109835 1.0594850 1.0800535 1.0869331 1.0869331 :EIG00076: 1.1078238 1.1078238 1.1830408 1.2508555 1.2508555 :EIG00081: 1.2674503 1.3573581 1.4377689 1.4616984 1.4616984 :EIG00086: 1.5264685 1.5312670 1.5702657 1.5762144 1.5762144 :EIG00091: 1.6788651 1.6788651 1.6921970 1.7607172 1.8687034 :EIG00096: 1.9083618 1.9083618 1.9481965 1.9675070 1.9675070 :EIG00101: 1.9686899 1.9910389 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369625 0.421816 2.00000000 :BAN00039: 39 0.378328 0.439645 2.00000000 :BAN00040: 40 0.401617 0.441346 2.00000000 :BAN00041: 41 0.414016 0.458353 2.00000000 :BAN00042: 42 0.440597 0.494477 2.00000000 :BAN00043: 43 0.451370 0.527883 2.00000000 :BAN00044: 44 0.460371 0.546842 1.98156688 :BAN00045: 45 0.494516 0.557399 1.93388290 :BAN00046: 46 0.496580 0.557399 1.90552695 :BAN00047: 47 0.514684 0.657754 0.09559374 :BAN00048: 48 0.517958 0.681828 0.08340973 :BAN00049: 49 0.593577 0.754291 0.00000000 :BAN00050: 50 0.594043 0.754291 0.00000000 :BAN00051: 51 0.743814 0.835778 0.00000000 :BAN00052: 52 0.783615 0.837111 0.00000000 :BAN00053: 53 0.822495 0.842474 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1917 0.0261 2.1185 4.3053 0.0000 1.2966 1.2719 1.1699 2.4532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1193 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.906055 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5908 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.812471 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210589 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 5.0452 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1567 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.499018 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.824914879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1243750562 = 26.1684087972 sum_i Sigma_oo(i)*n(i)/2= 81.8852505043 *n/2= 81.892221506 :EORB -0.700860562532 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242273796 Ry :2S 001: 2S -59.166143369 Ry :2PP001: 2P* -50.868378447 Ry :2P 001: 2P -49.950954089 Ry :3S 001: 3S -5.836036595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.301 0.000 0.000 -582.301 :1S 002: 1S -860.072555959 Ry :2S 002: 2S -108.204939737 Ry :2PP002: 2P* -96.561500191 Ry :2P 002: 2P -93.874215110 Ry :3S 002: 3S -12.961787859 Ry :3PP002: 3P* -9.050747007 Ry :3P 002: 3P -8.681696254 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544947406 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.750 0.000 0.000 -764.750 :1S 004: 1S -2844.675178355 Ry :2S 004: 2S -451.659312249 Ry :2PP004: 2P* -425.873627469 Ry :2P 004: 2P -395.508272111 Ry :3S 004: 3S -95.664060573 Ry :3PP004: 3P* -84.798106142 Ry :3P 004: 3P -78.879615719 Ry :3DD004: 3D* -59.857791612 Ry :3D 004: 3D -58.591631155 Ry :4S 004: 4S -18.369931229 Ry :4PP004: 4P* -14.373125328 Ry :4P 004: 4P -13.115366311 Ry :4DD004: 4D* -6.566958681 Ry :4D 004: 4D -6.348845011 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866443 0.000000 14883.110061 14888.976504 :RTO002: 2 39.247591 0.000000 34991.570293 35030.817884 :RTO003: 3 15.200570 0.000000 304.050030 319.250600 :RTO004: 4 321.188691 0.000000 350518.811626 350840.000317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4184959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212940 :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= 12.4218042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268480 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215855 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002687 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005312 :DIS : CHARGE DISTANCE ( 0.0010093 for atom 1 spin 1) 0.0005072 :BIG check (qbig,qrms,qtot) 0.336D-03 0.422D-03 0.507D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10450 DISTAN 0.0002525 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002781 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.1764 Expected 0.3252 Next 0.2641 All 0.8579 :INFO : Bounds 0.121D+00 0.200D+00 0.379D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 1.176 PRED 0.325 NEXT 0.264 :INFO : DMIXM and Projections 0.121D+00 0.264D+00 :DIRP : |BROYD|= 0.738D-03 |PRATT|= 0.477D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.149D-02 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4218918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215918 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.621 0.000 0.000 159.621 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.210 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.621 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.621000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.210000000 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 = 0.55082E+00 :EFG001: EFG = 0.83974 *10**21 V / m**2 V20 TOT/SRF= 0.72724 -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 -0.41987 0.00000 0.00000 -0.41987 0.00000 0.00000 0.00000 -0.41987 0.00000 0.00000 -0.41987 0.00000 0.00000 0.00000 0.83974 0.00000 0.00000 0.83974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.80677 *10**21 V / m**2 V20 TOT/SRF= -1.56471 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90338 0.00000 0.00000 0.90338 0.00000 0.00000 0.00000 0.90338 0.00000 0.00000 0.90338 0.00000 0.00000 0.00000 -1.80677 0.00000 0.00000 -1.80677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63940E+00 :EFG003: EFG = 1.08492 *10**21 V / m**2 V20 TOT/SRF= 0.93957 -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 -0.54246 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 = 0.90118E-01 :EFG004: EFG = 3.51227 *10**21 V / m**2 V20 TOT/SRF= 3.04171 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75613 0.00000 0.00000 -1.75613 0.00000 0.00000 0.00000 -1.75613 0.00000 0.00000 -1.75613 0.00000 0.00000 0.00000 3.51227 0.00000 0.00000 3.51227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.643 0.000 0.000 741.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.026 0.000 0.000 886.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655273E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214495E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214495E-02 :DEN : DENSITY INTEGRALS = -19163.494436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63563 0.19860 -0.83423 v5,v5c,v5x -1.05120 -0.29085 -0.76034 :VZERY:v0,v0c,v0x -0.75287 0.00000 -0.75287 v5,v5c,v5x -0.75287 0.00000 -0.75287 :VZERX:v0,v0c,v0x 0.33435 0.96911 -0.63476 v5,v5c,v5x 0.33435 0.96911 -0.63476 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471916 -3.3471916 -3.3430888 -3.3430888 -3.3374259 :EIG00006: -3.3365545 -1.9686467 -1.9684043 -1.9678638 -1.9678638 :EIG00011: -1.9678065 -1.9678065 -1.9676533 -1.9676334 -1.9668380 :EIG00016: -1.9667923 -1.7310311 -1.7143599 -0.7939800 -0.6958723 :EIG00021: -0.5448515 -0.5448515 -0.5184633 -0.5097866 -0.5097866 :EIG00026: -0.4254225 -0.2545101 -0.1729715 0.2469689 0.2824213 :EIG00031: 0.2864358 0.3042315 0.3042315 0.3376000 0.3376000 :EIG00036: 0.3430841 0.3925367 0.4131240 0.4131240 0.4140099 :EIG00041: 0.4140099 0.4900746 0.5278681 0.5292423 0.5558528 :EIG00046: 0.5558528 0.5703652 0.6799026 0.7542829 0.7542829 :EIG00051: 0.7581671 0.7836050 0.8345279 0.8350408 0.8365106 :EIG00056: 0.8485485 0.8485485 0.8575172 0.8575172 0.8593590 :EIG00061: 0.8625704 0.8672802 0.8672802 0.8746342 0.8832068 :EIG00066: 0.8832068 0.9004607 0.9364150 0.9634317 0.9932212 :EIG00071: 1.0109710 1.0594837 1.0800488 1.0869309 1.0869309 :EIG00076: 1.1078189 1.1078189 1.1830359 1.2508500 1.2508500 :EIG00081: 1.2674451 1.3573585 1.4377665 1.4616942 1.4616942 :EIG00086: 1.5264690 1.5312594 1.5702701 1.5762179 1.5762179 :EIG00091: 1.6788572 1.6788572 1.6922058 1.7607123 1.8687060 :EIG00096: 1.9083636 1.9083636 1.9481893 1.9675024 1.9675024 :EIG00101: 1.9686859 1.9910326 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421807 2.00000000 :BAN00039: 39 0.378323 0.439642 2.00000000 :BAN00040: 40 0.401610 0.441348 2.00000000 :BAN00041: 41 0.414010 0.458348 2.00000000 :BAN00042: 42 0.440598 0.494474 2.00000000 :BAN00043: 43 0.451365 0.527871 2.00000000 :BAN00044: 44 0.460368 0.546837 1.98156925 :BAN00045: 45 0.494510 0.557399 1.93388005 :BAN00046: 46 0.496574 0.557399 1.90553078 :BAN00047: 47 0.514677 0.657747 0.09560232 :BAN00048: 48 0.517953 0.681823 0.08341760 :BAN00049: 49 0.593567 0.754283 0.00000000 :BAN00050: 50 0.594033 0.754283 0.00000000 :BAN00051: 51 0.743806 0.835764 0.00000000 :BAN00052: 52 0.783605 0.837096 0.00000000 :BAN00053: 53 0.822483 0.842460 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1925 0.0261 2.1184 4.3053 0.0000 1.2962 1.2692 1.1718 2.4552 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1202 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.872788 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827118 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3716 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.862672 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209584 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 5.0452 0.3840 0.1629 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493292 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826155275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242289959 Ry :2S 001: 2S -59.166171652 Ry :2PP001: 2P* -50.868405574 Ry :2P 001: 2P -49.950981309 Ry :3S 001: 3S -5.836051841 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.147 0.000 0.000 -582.147 :1S 002: 1S -860.072611847 Ry :2S 002: 2S -108.204990372 Ry :2PP002: 2P* -96.561551800 Ry :2P 002: 2P -93.874266586 Ry :3S 002: 3S -12.961822410 Ry :3PP002: 3P* -9.050781253 Ry :3P 002: 3P -8.681730121 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544949078 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.767 0.000 0.000 -764.767 :1S 004: 1S -2844.675174720 Ry :2S 004: 2S -451.659313055 Ry :2PP004: 2P* -425.873627283 Ry :2P 004: 2P -395.508272272 Ry :3S 004: 3S -95.664069815 Ry :3PP004: 3P* -84.798114974 Ry :3P 004: 3P -78.879624950 Ry :3DD004: 3D* -59.857799725 Ry :3D 004: 3D -58.591639415 Ry :4S 004: 4S -18.369946593 Ry :4PP004: 4P* -14.373140676 Ry :4P 004: 4P -13.115381746 Ry :4DD004: 4D* -6.566974046 Ry :4D 004: 4D -6.348860390 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865587 0.000000 14883.110271 14888.975858 :RTO002: 2 39.249913 0.000000 34991.570787 35030.820700 :RTO003: 3 15.200541 0.000000 304.050025 319.250566 :RTO004: 4 321.189215 0.000000 350518.811549 350840.000764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4176843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212867 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963809 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4218918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215918 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002292 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005495 :DIS : CHARGE DISTANCE ( 0.0005495 for atom 4 spin 1) 0.0003986 :BIG check (qbig,qrms,qtot) 0.183D-03 0.294D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10415 DISTAN 0.0003173 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002647 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.1145 Expected 0.2641 Next 0.2994 All 0.9848 :INFO : Bounds 0.123D+00 0.200D+00 0.334D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.859 RED 1.114 PRED 0.264 NEXT 0.299 :INFO : DMIXM and Projections 0.123D+00 0.299D+00 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.583D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.646D-03 |PRATT|= 0.148D-02 ANGLE= 89.6 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4217975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215994 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.496 0.000 0.000 159.496 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.259 0.000 0.000 121.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.496 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.496000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.259000000 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 = 0.55082E+00 :EFG001: EFG = 0.84058 *10**21 V / m**2 V20 TOT/SRF= 0.72797 -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 -0.42029 0.00000 0.00000 -0.42029 0.00000 0.00000 0.00000 -0.42029 0.00000 0.00000 -0.42029 0.00000 0.00000 0.00000 0.84058 0.00000 0.00000 0.84058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.80570 *10**21 V / m**2 V20 TOT/SRF= -1.56378 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90285 0.00000 0.00000 0.90285 0.00000 0.00000 0.00000 0.90285 0.00000 0.00000 0.90285 0.00000 0.00000 0.00000 -1.80570 0.00000 0.00000 -1.80570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63941E+00 :EFG003: EFG = 1.08444 *10**21 V / m**2 V20 TOT/SRF= 0.93915 -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 -0.54222 0.00000 0.00000 -0.54222 0.00000 0.00000 0.00000 -0.54222 0.00000 0.00000 -0.54222 0.00000 0.00000 0.00000 1.08444 0.00000 0.00000 1.08444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90120E-01 :EFG004: EFG = 3.51129 *10**21 V / m**2 V20 TOT/SRF= 3.04086 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75564 0.00000 0.00000 -1.75564 0.00000 0.00000 0.00000 -1.75564 0.00000 0.00000 -1.75564 0.00000 0.00000 0.00000 3.51129 0.00000 0.00000 3.51129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.620 0.000 0.000 741.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.906 0.000 0.000 885.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655341E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214369E-02 :DEN : DENSITY INTEGRALS = -19163.497211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63562 0.19860 -0.83423 v5,v5c,v5x -1.05119 -0.29085 -0.76034 :VZERY:v0,v0c,v0x -0.75287 0.00000 -0.75287 v5,v5c,v5x -0.75287 0.00000 -0.75287 :VZERX:v0,v0c,v0x 0.33435 0.96911 -0.63476 v5,v5c,v5x 0.33435 0.96911 -0.63476 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3471778 -3.3471778 -3.3430749 -3.3430749 -3.3374149 :EIG00006: -3.3365436 -1.9686287 -1.9683864 -1.9678461 -1.9678461 :EIG00011: -1.9677888 -1.9677888 -1.9676354 -1.9676155 -1.9668204 :EIG00016: -1.9667747 -1.7310258 -1.7143547 -0.7939726 -0.6958629 :EIG00021: -0.5448466 -0.5448466 -0.5184596 -0.5097819 -0.5097819 :EIG00026: -0.4254174 -0.2545088 -0.1729690 0.2469748 0.2824229 :EIG00031: 0.2864439 0.3042384 0.3042384 0.3376050 0.3376050 :EIG00036: 0.3430888 0.3925453 0.4131277 0.4131277 0.4140182 :EIG00041: 0.4140182 0.4900827 0.5278792 0.5292493 0.5558585 :EIG00046: 0.5558585 0.5703777 0.6799054 0.7542886 0.7542886 :EIG00051: 0.7581710 0.7836091 0.8345324 0.8350480 0.8365118 :EIG00056: 0.8485553 0.8485553 0.8575238 0.8575238 0.8593654 :EIG00061: 0.8625756 0.8672872 0.8672872 0.8746415 0.8832141 :EIG00066: 0.8832141 0.9004641 0.9364215 0.9634360 0.9932261 :EIG00071: 1.0109750 1.0594867 1.0800517 1.0869325 1.0869325 :EIG00076: 1.1078218 1.1078218 1.1830386 1.2508533 1.2508533 :EIG00081: 1.2674492 1.3573586 1.4377674 1.4616963 1.4616963 :EIG00086: 1.5264707 1.5312615 1.5702688 1.5762181 1.5762181 :EIG00091: 1.6788614 1.6788614 1.6922042 1.7607146 1.8687058 :EIG00096: 1.9083635 1.9083635 1.9481921 1.9675047 1.9675047 :EIG00101: 1.9686876 1.9910367 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369626 0.421816 2.00000000 :BAN00039: 39 0.378329 0.439649 2.00000000 :BAN00040: 40 0.401618 0.441353 2.00000000 :BAN00041: 41 0.414018 0.458356 2.00000000 :BAN00042: 42 0.440603 0.494482 2.00000000 :BAN00043: 43 0.451372 0.527882 2.00000000 :BAN00044: 44 0.460371 0.546843 1.98156813 :BAN00045: 45 0.494517 0.557405 1.93387749 :BAN00046: 46 0.496582 0.557405 1.90553007 :BAN00047: 47 0.514683 0.657753 0.09560304 :BAN00048: 48 0.517961 0.681826 0.08342126 :BAN00049: 49 0.593578 0.754289 0.00000000 :BAN00050: 50 0.594043 0.754289 0.00000000 :BAN00051: 51 0.743811 0.835771 0.00000000 :BAN00052: 52 0.783609 0.837103 0.00000000 :BAN00053: 53 0.822488 0.842467 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1924 0.0261 2.1184 4.3053 0.0000 1.2962 1.2692 1.1718 2.4552 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1201 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.872049 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3716 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4683 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.863103 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421272 :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: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209652 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 5.0452 0.3840 0.1629 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493736 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825298606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242279070 Ry :2S 001: 2S -59.166154258 Ry :2PP001: 2P* -50.868388832 Ry :2P 001: 2P -49.950964514 Ry :3S 001: 3S -5.836038099 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.135 0.000 0.000 -582.135 :1S 002: 1S -860.072576998 Ry :2S 002: 2S -108.204959786 Ry :2PP002: 2P* -96.561520430 Ry :2P 002: 2P -93.874235322 Ry :3S 002: 3S -12.961803410 Ry :3PP002: 3P* -9.050762432 Ry :3P 002: 3P -8.681711550 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934548 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.676 0.000 0.000 -764.676 :1S 004: 1S -2844.675173891 Ry :2S 004: 2S -451.659310221 Ry :2PP004: 2P* -425.873624891 Ry :2P 004: 2P -395.508269724 Ry :3S 004: 3S -95.664063313 Ry :3PP004: 3P* -84.798108648 Ry :3P 004: 3P -78.879618459 Ry :3DD004: 3D* -59.857793707 Ry :3D 004: 3D -58.591633336 Ry :4S 004: 4S -18.369938052 Ry :4PP004: 4P* -14.373132197 Ry :4P 004: 4P -13.115373296 Ry :4DD004: 4D* -6.566965790 Ry :4D 004: 4D -6.348852154 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865609 0.000000 14883.110207 14888.975816 :RTO002: 2 39.249760 0.000000 34991.570415 35030.820176 :RTO003: 3 15.200516 0.000000 304.050020 319.250536 :RTO004: 4 321.189058 0.000000 350518.811598 350840.000656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212724 :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= 12.4217975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215994 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4971665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002453 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005534 :DIS : CHARGE DISTANCE ( 0.0005534 for atom 4 spin 1) 0.0004195 :BIG check (qbig,qrms,qtot) 0.184D-03 0.307D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10435 DISTAN 0.0003136 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002708 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 1.0058 Expected 0.2994 Next 0.2266 All 1.0179 :INFO : Bounds 0.121D+00 0.200D+00 0.441D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 1.006 PRED 0.299 NEXT 0.227 :INFO : DMIXM and Projections 0.121D+00 0.227D+00 :DIRP : |BROYD|= 0.907D-03 |PRATT|= 0.545D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.147D-02 ANGLE= 74.8 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4222475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215631 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479904 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.485 0.000 0.000 159.485 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.230 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.485 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.230000000 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 = 0.55083E+00 :EFG001: EFG = 0.83923 *10**21 V / m**2 V20 TOT/SRF= 0.72679 -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 -0.41961 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 0.83923 0.00000 0.00000 0.83923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.81148 *10**21 V / m**2 V20 TOT/SRF= -1.56879 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90574 0.00000 0.00000 0.90574 0.00000 0.00000 0.00000 0.90574 0.00000 0.00000 0.90574 0.00000 0.00000 0.00000 -1.81148 0.00000 0.00000 -1.81148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63941E+00 :EFG003: EFG = 1.08542 *10**21 V / m**2 V20 TOT/SRF= 0.94000 -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 -0.54271 0.00000 0.00000 -0.54271 0.00000 0.00000 0.00000 -0.54271 0.00000 0.00000 -0.54271 0.00000 0.00000 0.00000 1.08542 0.00000 0.00000 1.08542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90124E-01 :EFG004: EFG = 3.51520 *10**21 V / m**2 V20 TOT/SRF= 3.04425 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75760 0.00000 0.00000 -1.75760 0.00000 0.00000 0.00000 -1.75760 0.00000 0.00000 -1.75760 0.00000 0.00000 0.00000 3.51520 0.00000 0.00000 3.51520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.645 0.000 0.000 741.645 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 885.842 0.000 0.000 885.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654978E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214758E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214758E-02 :DEN : DENSITY INTEGRALS = -19163.491103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19859 -0.83423 v5,v5c,v5x -1.05121 -0.29088 -0.76034 :VZERY:v0,v0c,v0x -0.75288 0.00000 -0.75288 v5,v5c,v5x -0.75288 0.00000 -0.75288 :VZERX:v0,v0c,v0x 0.33436 0.96913 -0.63477 v5,v5c,v5x 0.33436 0.96913 -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)= -1.9750 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: -3.3471984 -3.3471984 -3.3430956 -3.3430956 -3.3374300 :EIG00006: -3.3365586 -1.9686744 -1.9684320 -1.9678909 -1.9678909 :EIG00011: -1.9678336 -1.9678336 -1.9676808 -1.9676609 -1.9668649 :EIG00016: -1.9668192 -1.7310390 -1.7143681 -0.7939824 -0.6958745 :EIG00021: -0.5448557 -0.5448557 -0.5184677 -0.5097912 -0.5097912 :EIG00026: -0.4254263 -0.2545123 -0.1729737 0.2469697 0.2824235 :EIG00031: 0.2864355 0.3042307 0.3042307 0.3375984 0.3375984 :EIG00036: 0.3430838 0.3925317 0.4131222 0.4131222 0.4140079 :EIG00041: 0.4140079 0.4900719 0.5278616 0.5292411 0.5558515 :EIG00046: 0.5558515 0.5703585 0.6799045 0.7542818 0.7542818 :EIG00051: 0.7581664 0.7836006 0.8345272 0.8350274 0.8365119 :EIG00056: 0.8485348 0.8485348 0.8575031 0.8575031 0.8593453 :EIG00061: 0.8625586 0.8672644 0.8672644 0.8746197 0.8831918 :EIG00066: 0.8831918 0.9004611 0.9364026 0.9634296 0.9932150 :EIG00071: 1.0109703 1.0594827 1.0800515 1.0869324 1.0869324 :EIG00076: 1.1078183 1.1078183 1.1830419 1.2508498 1.2508498 :EIG00081: 1.2674443 1.3573639 1.4377718 1.4616954 1.4616954 :EIG00086: 1.5264719 1.5312637 1.5702748 1.5762224 1.5762224 :EIG00091: 1.6788585 1.6788585 1.6922077 1.7607161 1.8687116 :EIG00096: 1.9083682 1.9083682 1.9481926 1.9675064 1.9675064 :EIG00101: 1.9686883 1.9910331 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421805 2.00000000 :BAN00039: 39 0.378322 0.439639 2.00000000 :BAN00040: 40 0.401608 0.441348 2.00000000 :BAN00041: 41 0.414008 0.458344 2.00000000 :BAN00042: 42 0.440596 0.494471 2.00000000 :BAN00043: 43 0.451364 0.527864 2.00000000 :BAN00044: 44 0.460369 0.546836 1.98156981 :BAN00045: 45 0.494508 0.557398 1.93388412 :BAN00046: 46 0.496570 0.557398 1.90553060 :BAN00047: 47 0.514675 0.657746 0.09560090 :BAN00048: 48 0.517950 0.681824 0.08341458 :BAN00049: 49 0.593562 0.754282 0.00000000 :BAN00050: 50 0.594028 0.754282 0.00000000 :BAN00051: 51 0.743804 0.835752 0.00000000 :BAN00052: 52 0.783601 0.837083 0.00000000 :BAN00053: 53 0.822473 0.842447 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1925 0.0261 2.1184 4.3053 0.0000 1.2962 1.2693 1.1718 2.4552 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1202 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.873372 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.862088 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: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209498 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 5.0452 0.3840 0.1629 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492676 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826926720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242262670 Ry :2S 001: 2S -59.166161834 Ry :2PP001: 2P* -50.868393536 Ry :2P 001: 2P -49.950969465 Ry :3S 001: 3S -5.836057919 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.109 0.000 0.000 -582.109 :1S 002: 1S -860.072660047 Ry :2S 002: 2S -108.205033478 Ry :2PP002: 2P* -96.561595813 Ry :2P 002: 2P -93.874310477 Ry :3S 002: 3S -12.961851573 Ry :3PP002: 3P* -9.050810143 Ry :3P 002: 3P -8.681758679 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954365 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.573 0.000 0.000 -764.573 :1S 004: 1S -2844.675176409 Ry :2S 004: 2S -451.659320708 Ry :2PP004: 2P* -425.873633694 Ry :2P 004: 2P -395.508279123 Ry :3S 004: 3S -95.664087312 Ry :3PP004: 3P* -84.798131996 Ry :3P 004: 3P -78.879642410 Ry :3DD004: 3D* -59.857815949 Ry :3D 004: 3D -58.591655804 Ry :4S 004: 4S -18.369968662 Ry :4PP004: 4P* -14.373162466 Ry :4P 004: 4P -13.115403325 Ry :4DD004: 4D* -6.566994794 Ry :4D 004: 4D -6.348881041 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865606 0.000000 14883.109886 14888.975492 :RTO002: 2 39.250302 0.000000 34991.571248 35030.821550 :RTO003: 3 15.200571 0.000000 304.050022 319.250593 :RTO004: 4 321.190212 0.000000 350518.811328 350840.001540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212954 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4222475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215631 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004935 :DIS : CHARGE DISTANCE ( 0.0004935 for atom 4 spin 1) 0.0003537 :BIG check (qbig,qrms,qtot) 0.165D-03 0.262D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10371 DISTAN 0.0003124 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002527 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.9652 Expected 0.2266 Next 0.2268 All 0.9415 :INFO : Bounds 0.128D+00 0.200D+00 0.441D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 3.573 RED 0.965 PRED 0.227 NEXT 0.227 :INFO : DMIXM and Projections 0.128D+00 0.227D+00 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.554D-03 ANGLE= 128.1 DEGREES :DIRB : |BROYD|= 0.999D-03 |PRATT|= 0.147D-02 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4222935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215621 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.536 0.000 0.000 159.536 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.269 0.000 0.000 121.269 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.536 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.269 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.536000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.269000000 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 = 0.55084E+00 :EFG001: EFG = 0.83931 *10**21 V / m**2 V20 TOT/SRF= 0.72686 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41966 0.00000 0.00000 -0.41966 0.00000 0.00000 0.00000 -0.41966 0.00000 0.00000 -0.41966 0.00000 0.00000 0.00000 0.83931 0.00000 0.00000 0.83931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.80857 *10**21 V / m**2 V20 TOT/SRF= -1.56627 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90429 0.00000 0.00000 0.90429 0.00000 0.00000 0.00000 0.90429 0.00000 0.00000 0.90429 0.00000 0.00000 0.00000 -1.80857 0.00000 0.00000 -1.80857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63941E+00 :EFG003: EFG = 1.08565 *10**21 V / m**2 V20 TOT/SRF= 0.94020 -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 -0.54282 0.00000 0.00000 -0.54282 0.00000 0.00000 0.00000 -0.54282 0.00000 0.00000 -0.54282 0.00000 0.00000 0.00000 1.08565 0.00000 0.00000 1.08565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90121E-01 :EFG004: EFG = 3.51426 *10**21 V / m**2 V20 TOT/SRF= 3.04344 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75713 0.00000 0.00000 -1.75713 0.00000 0.00000 0.00000 -1.75713 0.00000 0.00000 -1.75713 0.00000 0.00000 0.00000 3.51426 0.00000 0.00000 3.51426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.827 0.000 0.000 741.827 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 885.935 0.000 0.000 885.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655017E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655017E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214948E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214948E-02 :DEN : DENSITY INTEGRALS = -19163.490881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19858 -0.83423 v5,v5c,v5x -1.05121 -0.29088 -0.76034 :VZERY:v0,v0c,v0x -0.75288 0.00000 -0.75288 v5,v5c,v5x -0.75288 0.00000 -0.75288 :VZERX:v0,v0c,v0x 0.33437 0.96913 -0.63477 v5,v5c,v5x 0.33437 0.96913 -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)= -1.9750 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: -3.3472009 -3.3472009 -3.3430981 -3.3430981 -3.3374358 :EIG00006: -3.3365644 -1.9686605 -1.9684182 -1.9678773 -1.9678773 :EIG00011: -1.9678200 -1.9678200 -1.9676670 -1.9676471 -1.9668515 :EIG00016: -1.9668058 -1.7310455 -1.7143747 -0.7939861 -0.6958775 :EIG00021: -0.5448610 -0.5448610 -0.5184729 -0.5097967 -0.5097967 :EIG00026: -0.4254303 -0.2545090 -0.1729696 0.2469683 0.2824254 :EIG00031: 0.2864322 0.3042278 0.3042278 0.3375974 0.3375974 :EIG00036: 0.3430842 0.3925299 0.4131228 0.4131228 0.4140049 :EIG00041: 0.4140049 0.4900679 0.5278611 0.5292385 0.5558496 :EIG00046: 0.5558496 0.5703554 0.6799051 0.7542819 0.7542819 :EIG00051: 0.7581626 0.7835955 0.8345289 0.8350192 0.8365120 :EIG00056: 0.8485267 0.8485267 0.8574947 0.8574947 0.8593372 :EIG00061: 0.8625518 0.8672553 0.8672553 0.8746113 0.8831831 :EIG00066: 0.8831831 0.9004576 0.9363956 0.9634262 0.9932102 :EIG00071: 1.0109665 1.0594804 1.0800503 1.0869319 1.0869319 :EIG00076: 1.1078159 1.1078159 1.1830408 1.2508494 1.2508494 :EIG00081: 1.2674417 1.3573647 1.4377735 1.4616949 1.4616949 :EIG00086: 1.5264729 1.5312631 1.5702768 1.5762219 1.5762219 :EIG00091: 1.6788576 1.6788576 1.6922109 1.7607143 1.8687121 :EIG00096: 1.9083678 1.9083678 1.9481897 1.9675067 1.9675067 :EIG00101: 1.9686877 1.9910304 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.421802 2.00000000 :BAN00039: 39 0.378321 0.439637 2.00000000 :BAN00040: 40 0.401605 0.441346 2.00000000 :BAN00041: 41 0.414005 0.458341 2.00000000 :BAN00042: 42 0.440594 0.494467 2.00000000 :BAN00043: 43 0.451363 0.527864 2.00000000 :BAN00044: 44 0.460370 0.546834 1.98157183 :BAN00045: 45 0.494506 0.557396 1.93388826 :BAN00046: 46 0.496568 0.557396 1.90553487 :BAN00047: 47 0.514675 0.657746 0.09559764 :BAN00048: 48 0.517948 0.681825 0.08340740 :BAN00049: 49 0.593559 0.754282 0.00000000 :BAN00050: 50 0.594025 0.754282 0.00000000 :BAN00051: 51 0.743804 0.835745 0.00000000 :BAN00052: 52 0.783596 0.837075 0.00000000 :BAN00053: 53 0.822467 0.842439 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2962 1.2692 1.1718 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1203 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.872304 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5905 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.861817 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: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209451 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 5.0452 0.3840 0.1629 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492358 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826836447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242251396 Ry :2S 001: 2S -59.166157660 Ry :2PP001: 2P* -50.868388450 Ry :2P 001: 2P -49.950964459 Ry :3S 001: 3S -5.836061648 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.246 0.000 0.000 -582.246 :1S 002: 1S -860.072634464 Ry :2S 002: 2S -108.205009442 Ry :2PP002: 2P* -96.561571338 Ry :2P 002: 2P -93.874286059 Ry :3S 002: 3S -12.961837299 Ry :3PP002: 3P* -9.050795982 Ry :3P 002: 3P -8.681744723 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954526 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.672 0.000 0.000 -764.672 :1S 004: 1S -2844.675191133 Ry :2S 004: 2S -451.659334746 Ry :2PP004: 2P* -425.873647862 Ry :2P 004: 2P -395.508293244 Ry :3S 004: 3S -95.664100282 Ry :3PP004: 3P* -84.798145023 Ry :3P 004: 3P -78.879655375 Ry :3DD004: 3D* -59.857829061 Ry :3D 004: 3D -58.591668896 Ry :4S 004: 4S -18.369979890 Ry :4PP004: 4P* -14.373173599 Ry :4P 004: 4P -13.115414333 Ry :4DD004: 4D* -6.567005496 Ry :4D 004: 4D -6.348891696 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865637 0.000000 14883.109782 14888.975419 :RTO002: 2 39.250165 0.000000 34991.570956 35030.821122 :RTO003: 3 15.200563 0.000000 304.050018 319.250581 :RTO004: 4 321.190537 0.000000 350518.811876 350840.002413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212924 :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= 12.4222935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215621 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004810 :DIS : CHARGE DISTANCE ( 0.0004810 for atom 4 spin 1) 0.0003503 :BIG check (qbig,qrms,qtot) 0.160D-03 0.260D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10373 DISTAN 0.0003241 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002688 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0508 Expected 0.2268 Next 0.2115 All 1.0603 :INFO : Bounds 0.121D+00 0.200D+00 0.473D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.455 RED 1.051 PRED 0.227 NEXT 0.211 :INFO : DMIXM and Projections 0.121D+00 0.211D+00 :DIRP : |BROYD|= 0.712D-04 |PRATT|= 0.525D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.146D-02 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4222663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215635 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.581 0.000 0.000 159.581 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.263 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.581 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.581000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.263000000 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 = 0.55083E+00 :EFG001: EFG = 0.83889 *10**21 V / m**2 V20 TOT/SRF= 0.72650 -0.03458 V22 TOT/SRF= 0.00000 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 = 0.34428E+00 :EFG002: EFG = -1.80984 *10**21 V / m**2 V20 TOT/SRF= -1.56737 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90492 0.00000 0.00000 0.90492 0.00000 0.00000 0.00000 0.90492 0.00000 0.00000 0.90492 0.00000 0.00000 0.00000 -1.80984 0.00000 0.00000 -1.80984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63941E+00 :EFG003: EFG = 1.08561 *10**21 V / m**2 V20 TOT/SRF= 0.94016 -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 -0.54280 0.00000 0.00000 -0.54280 0.00000 0.00000 0.00000 -0.54280 0.00000 0.00000 -0.54280 0.00000 0.00000 0.00000 1.08561 0.00000 0.00000 1.08561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90122E-01 :EFG004: EFG = 3.51450 *10**21 V / m**2 V20 TOT/SRF= 3.04364 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75725 0.00000 0.00000 -1.75725 0.00000 0.00000 0.00000 -1.75725 0.00000 0.00000 -1.75725 0.00000 0.00000 0.00000 3.51450 0.00000 0.00000 3.51450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.835 0.000 0.000 741.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.905 0.000 0.000 885.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014290E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655008E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655008E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214901E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214901E-02 :DEN : DENSITY INTEGRALS = -19163.491080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63565 0.19858 -0.83423 v5,v5c,v5x -1.05122 -0.29088 -0.76034 :VZERY:v0,v0c,v0x -0.75288 0.00000 -0.75288 v5,v5c,v5x -0.75288 0.00000 -0.75288 :VZERX:v0,v0c,v0x 0.33436 0.96913 -0.63477 v5,v5c,v5x 0.33436 0.96913 -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)= -1.9750 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: -3.3472006 -3.3472006 -3.3430978 -3.3430978 -3.3374331 :EIG00006: -3.3365617 -1.9686654 -1.9684230 -1.9678820 -1.9678820 :EIG00011: -1.9678247 -1.9678247 -1.9676719 -1.9676520 -1.9668560 :EIG00016: -1.9668104 -1.7310429 -1.7143721 -0.7939845 -0.6958760 :EIG00021: -0.5448590 -0.5448590 -0.5184709 -0.5097946 -0.5097946 :EIG00026: -0.4254287 -0.2545110 -0.1729718 0.2469687 0.2824243 :EIG00031: 0.2864335 0.3042291 0.3042291 0.3375973 0.3375973 :EIG00036: 0.3430834 0.3925294 0.4131219 0.4131219 0.4140063 :EIG00041: 0.4140063 0.4900692 0.5278604 0.5292394 0.5558499 :EIG00046: 0.5558499 0.5703556 0.6799046 0.7542816 0.7542816 :EIG00051: 0.7581638 0.7835973 0.8345275 0.8350226 0.8365114 :EIG00056: 0.8485301 0.8485301 0.8574980 0.8574980 0.8593405 :EIG00061: 0.8625544 0.8672589 0.8672589 0.8746147 0.8831867 :EIG00066: 0.8831867 0.9004589 0.9363983 0.9634274 0.9932119 :EIG00071: 1.0109679 1.0594807 1.0800507 1.0869316 1.0869316 :EIG00076: 1.1078165 1.1078165 1.1830409 1.2508493 1.2508493 :EIG00081: 1.2674424 1.3573639 1.4377725 1.4616946 1.4616946 :EIG00086: 1.5264717 1.5312631 1.5702753 1.5762215 1.5762215 :EIG00091: 1.6788578 1.6788578 1.6922090 1.7607143 1.8687115 :EIG00096: 1.9083673 1.9083673 1.9481904 1.9675062 1.9675062 :EIG00101: 1.9686876 1.9910311 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421803 2.00000000 :BAN00039: 39 0.378321 0.439637 2.00000000 :BAN00040: 40 0.401607 0.441346 2.00000000 :BAN00041: 41 0.414006 0.458341 2.00000000 :BAN00042: 42 0.440594 0.494468 2.00000000 :BAN00043: 43 0.451363 0.527863 2.00000000 :BAN00044: 44 0.460369 0.546834 1.98157054 :BAN00045: 45 0.494507 0.557396 1.93388685 :BAN00046: 46 0.496568 0.557396 1.90553193 :BAN00047: 47 0.514674 0.657746 0.09559959 :BAN00048: 48 0.517948 0.681824 0.08341109 :BAN00049: 49 0.593560 0.754282 0.00000000 :BAN00050: 50 0.594025 0.754282 0.00000000 :BAN00051: 51 0.743804 0.835748 0.00000000 :BAN00052: 52 0.783597 0.837078 0.00000000 :BAN00053: 53 0.822469 0.842442 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2962 1.2693 1.1718 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1202 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.873064 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.861873 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: 1.8571 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209467 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 5.0452 0.3840 0.1629 1.6796 3.3656 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 -1.7067 4.7714 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492446 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826879015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242252858 Ry :2S 001: 2S -59.166157603 Ry :2PP001: 2P* -50.868388580 Ry :2P 001: 2P -49.950964572 Ry :3S 001: 3S -5.836060456 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.244 0.000 0.000 -582.244 :1S 002: 1S -860.072642523 Ry :2S 002: 2S -108.205017044 Ry :2PP002: 2P* -96.561579065 Ry :2P 002: 2P -93.874293770 Ry :3S 002: 3S -12.961842207 Ry :3PP002: 3P* -9.050800860 Ry :3P 002: 3P -8.681749544 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544953548 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.642 0.000 0.000 -764.642 :1S 004: 1S -2844.675185364 Ry :2S 004: 2S -451.659329052 Ry :2PP004: 2P* -425.873642151 Ry :2P 004: 2P -395.508287539 Ry :3S 004: 3S -95.664094793 Ry :3PP004: 3P* -84.798139521 Ry :3P 004: 3P -78.879649890 Ry :3DD004: 3D* -59.857823540 Ry :3D 004: 3D -58.591663379 Ry :4S 004: 4S -18.369975122 Ry :4PP004: 4P* -14.373168882 Ry :4P 004: 4P -13.115409680 Ry :4DD004: 4D* -6.567000996 Ry :4D 004: 4D -6.348887219 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865632 0.000000 14883.109788 14888.975420 :RTO002: 2 39.250212 0.000000 34991.571037 35030.821249 :RTO003: 3 15.200564 0.000000 304.050019 319.250583 :RTO004: 4 321.190395 0.000000 350518.811710 350840.002104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4222663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215635 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004871 :DIS : CHARGE DISTANCE ( 0.0004871 for atom 4 spin 1) 0.0003528 :BIG check (qbig,qrms,qtot) 0.162D-03 0.262D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10370 DISTAN 0.0003213 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002634 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9855 Expected 0.2115 Next 0.3483 All 0.9814 :INFO : Bounds 0.123D+00 0.200D+00 0.287D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 0.986 PRED 0.211 NEXT 0.348 :INFO : DMIXM and Projections 0.123D+00 0.348D+00 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.524D-03 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.740D-02 |PRATT|= 0.146D-02 ANGLE= 114.0 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.591 0.000 0.000 159.591 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.263 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.591 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.591000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.263000000 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 = 0.55092E+00 :EFG001: EFG = 0.86644 *10**21 V / m**2 V20 TOT/SRF= 0.75036 -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 -0.43322 0.00000 0.00000 -0.43322 0.00000 0.00000 0.00000 -0.43322 0.00000 0.00000 -0.43322 0.00000 0.00000 0.00000 0.86644 0.00000 0.00000 0.86644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.77506 *10**21 V / m**2 V20 TOT/SRF= -1.53725 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.88753 0.00000 0.00000 0.88753 0.00000 0.00000 0.00000 0.88753 0.00000 0.00000 0.88753 0.00000 0.00000 0.00000 -1.77506 0.00000 0.00000 -1.77506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63943E+00 :EFG003: EFG = 1.08435 *10**21 V / m**2 V20 TOT/SRF= 0.93908 -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 -0.54218 0.00000 0.00000 -0.54218 0.00000 0.00000 0.00000 -0.54218 0.00000 0.00000 -0.54218 0.00000 0.00000 0.00000 1.08435 0.00000 0.00000 1.08435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90158E-01 :EFG004: EFG = 3.51893 *10**21 V / m**2 V20 TOT/SRF= 3.04748 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75946 0.00000 0.00000 -1.75946 0.00000 0.00000 0.00000 -1.75946 0.00000 0.00000 -1.75946 0.00000 0.00000 0.00000 3.51893 0.00000 0.00000 3.51893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.302 0.000 0.000 739.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.676 0.000 0.000 885.676 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215581E-02 :DEN : DENSITY INTEGRALS = -19163.466608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05130 -0.29091 -0.76040 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96931 -0.63483 v5,v5c,v5x 0.33448 0.96931 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472861 -3.3472861 -3.3431818 -3.3431818 -3.3376301 :EIG00006: -3.3367585 -1.9686174 -1.9683750 -1.9678443 -1.9678443 :EIG00011: -1.9677870 -1.9677870 -1.9676235 -1.9676036 -1.9668223 :EIG00016: -1.9667766 -1.7311135 -1.7144443 -0.7940219 -0.6959155 :EIG00021: -0.5449009 -0.5449009 -0.5185149 -0.5098384 -0.5098384 :EIG00026: -0.4254664 -0.2544465 -0.1729004 0.2469790 0.2824550 :EIG00031: 0.2864181 0.3042035 0.3042035 0.3375744 0.3375744 :EIG00036: 0.3430968 0.3925009 0.4131311 0.4131311 0.4139626 :EIG00041: 0.4139626 0.4899633 0.5278184 0.5291652 0.5557959 :EIG00046: 0.5557959 0.5702924 0.6799333 0.7542674 0.7542674 :EIG00051: 0.7581419 0.7835546 0.8345504 0.8348973 0.8365475 :EIG00056: 0.8484040 0.8484040 0.8573748 0.8573748 0.8592175 :EIG00061: 0.8624564 0.8671196 0.8671196 0.8744874 0.8830474 :EIG00066: 0.8830474 0.9004544 0.9362876 0.9634087 0.9931551 :EIG00071: 1.0109520 1.0594807 1.0800624 1.0869597 1.0869597 :EIG00076: 1.1078171 1.1078171 1.1830734 1.2508649 1.2508649 :EIG00081: 1.2674365 1.3574139 1.4378292 1.4617278 1.4617278 :EIG00086: 1.5265137 1.5313035 1.5703471 1.5762519 1.5762519 :EIG00091: 1.6788752 1.6788752 1.6922665 1.7607486 1.8687578 :EIG00096: 1.9084098 1.9084098 1.9482118 1.9675518 1.9675518 :EIG00101: 1.9687199 1.9910255 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369629 0.421770 2.00000000 :BAN00039: 39 0.378314 0.439569 2.00000000 :BAN00040: 40 0.401574 0.441290 2.00000000 :BAN00041: 41 0.413963 0.458283 2.00000000 :BAN00042: 42 0.440544 0.494356 2.00000000 :BAN00043: 43 0.451317 0.527821 2.00000000 :BAN00044: 44 0.460397 0.546775 1.98162809 :BAN00045: 45 0.494447 0.557346 1.93398945 :BAN00046: 46 0.496492 0.557346 1.90565599 :BAN00047: 47 0.514671 0.657733 0.09550382 :BAN00048: 48 0.517889 0.681847 0.08322264 :BAN00049: 49 0.593484 0.754267 0.00000000 :BAN00050: 50 0.593950 0.754267 0.00000000 :BAN00051: 51 0.743786 0.835639 0.00000000 :BAN00052: 52 0.783555 0.836956 0.00000000 :BAN00053: 53 0.822385 0.842323 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1938 0.0261 2.1184 4.3052 0.0000 1.2966 1.2691 1.1718 2.4563 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3043 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3614 0.3958 6.1215 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.836234 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0174 0.0102 0.5401 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3716 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5902 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.857925 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208984 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498957 :PCS004: PARTIAL 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.492138 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829081217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242402261 Ry :2S 001: 2S -59.166326437 Ry :2PP001: 2P* -50.868555816 Ry :2P 001: 2P -49.951131924 Ry :3S 001: 3S -5.836192036 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.561 0.000 0.000 -580.561 :1S 002: 1S -860.072614223 Ry :2S 002: 2S -108.204983143 Ry :2PP002: 2P* -96.561545804 Ry :2P 002: 2P -93.874260419 Ry :3S 002: 3S -12.961804010 Ry :3PP002: 3P* -9.050762326 Ry :3P 002: 3P -8.681710823 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545040807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.389 0.000 0.000 -764.389 :1S 004: 1S -2844.675381986 Ry :2S 004: 2S -451.659543760 Ry :2PP004: 2P* -425.873853443 Ry :2P 004: 2P -395.508500062 Ry :3S 004: 3S -95.664329882 Ry :3PP004: 3P* -84.798373737 Ry :3P 004: 3P -78.879884576 Ry :3DD004: 3D* -59.858056471 Ry :3D 004: 3D -58.591896557 Ry :4S 004: 4S -18.370185418 Ry :4PP004: 4P* -14.373375757 Ry :4P 004: 4P -13.115612643 Ry :4DD004: 4D* -6.567194196 Ry :4D 004: 4D -6.349078983 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865864 0.000000 14883.110743 14888.976608 :RTO002: 2 39.250213 0.000000 34991.571337 35030.821550 :RTO003: 3 15.200842 0.000000 304.050030 319.250873 :RTO004: 4 321.198077 0.000000 350518.814435 350840.012512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001614 :DIS : CHARGE DISTANCE ( 0.0016405 for atom 1 spin 1) 0.0006035 :BIG check (qbig,qrms,qtot) 0.547D-03 0.619D-03 0.603D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10482 DISTAN 0.0003618 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0005196 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 1.6059 Expected 0.3483 Next 0.2693 All 1.8874 :INFO : Bounds 0.653D-01 0.200D+00 0.371D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 3.351 RED 1.606 PRED 0.348 NEXT 0.269 :INFO : DMIXM and Projections 0.653D-01 0.269D+00 :DIRP : |BROYD|= 0.297D-02 |PRATT|= 0.307D-03 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.145D-02 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213883 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.741 0.000 0.000 158.741 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.287 0.000 0.000 121.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.741 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.287000000 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 = 0.55085E+00 :EFG001: EFG = 0.84137 *10**21 V / m**2 V20 TOT/SRF= 0.72865 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42068 0.00000 0.00000 -0.42068 0.00000 0.00000 0.00000 -0.42068 0.00000 0.00000 -0.42068 0.00000 0.00000 0.00000 0.84137 0.00000 0.00000 0.84137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84079 *10**21 V / m**2 V20 TOT/SRF= -1.59417 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92040 0.00000 0.00000 0.92040 0.00000 0.00000 0.00000 0.92040 0.00000 0.00000 0.92040 0.00000 0.00000 0.00000 -1.84079 0.00000 0.00000 -1.84079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08589 *10**21 V / m**2 V20 TOT/SRF= 0.94041 -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 -0.54295 0.00000 0.00000 -0.54295 0.00000 0.00000 0.00000 -0.54295 0.00000 0.00000 -0.54295 0.00000 0.00000 0.00000 1.08589 0.00000 0.00000 1.08589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90173E-01 :EFG004: EFG = 3.53028 *10**21 V / m**2 V20 TOT/SRF= 3.05732 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76514 0.00000 0.00000 -1.76514 0.00000 0.00000 0.00000 -1.76514 0.00000 0.00000 -1.76514 0.00000 0.00000 0.00000 3.53028 0.00000 0.00000 3.53028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.477 0.000 0.000 741.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4013034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215443E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215443E-02 :DEN : DENSITY INTEGRALS = -19163.475502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19854 -0.83426 v5,v5c,v5x -1.05136 -0.29105 -0.76031 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :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)= -1.9750 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: -3.3472331 -3.3472331 -3.3431304 -3.3431304 -3.3374602 :EIG00006: -3.3365889 -1.9687455 -1.9685031 -1.9679592 -1.9679592 :EIG00011: -1.9679019 -1.9679019 -1.9677514 -1.9677315 -1.9669316 :EIG00016: -1.9668860 -1.7310735 -1.7144044 -0.7939820 -0.6958713 :EIG00021: -0.5448657 -0.5448657 -0.5184849 -0.5098037 -0.5098037 :EIG00026: -0.4254391 -0.2545133 -0.1729653 0.2469901 0.2824421 :EIG00031: 0.2864547 0.3042397 0.3042397 0.3375956 0.3375956 :EIG00036: 0.3430842 0.3925050 0.4131193 0.4131193 0.4140081 :EIG00041: 0.4140081 0.4900593 0.5278237 0.5292428 0.5558425 :EIG00046: 0.5558425 0.5703285 0.6799285 0.7542889 0.7542889 :EIG00051: 0.7581749 0.7835868 0.8345216 0.8349565 0.8365269 :EIG00056: 0.8484618 0.8484618 0.8574278 0.8574278 0.8592722 :EIG00061: 0.8624948 0.8671781 0.8671781 0.8745436 0.8831101 :EIG00066: 0.8831101 0.9004794 0.9363363 0.9634315 0.9931891 :EIG00071: 1.0109816 1.0594859 1.0800813 1.0869480 1.0869480 :EIG00076: 1.1078231 1.1078231 1.1830886 1.2508611 1.2508611 :EIG00081: 1.2674543 1.3573949 1.4378163 1.4617149 1.4617149 :EIG00086: 1.5264935 1.5313041 1.5703081 1.5762481 1.5762481 :EIG00091: 1.6788832 1.6788832 1.6922067 1.7607529 1.8687441 :EIG00096: 1.9083987 1.9083987 1.9482304 1.9675438 1.9675438 :EIG00101: 1.9687114 1.9910441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369626 0.421809 2.00000000 :BAN00039: 39 0.378323 0.439628 2.00000000 :BAN00040: 40 0.401611 0.441337 2.00000000 :BAN00041: 41 0.414008 0.458320 2.00000000 :BAN00042: 42 0.440583 0.494455 2.00000000 :BAN00043: 43 0.451364 0.527826 2.00000000 :BAN00044: 44 0.460384 0.546840 1.98156825 :BAN00045: 45 0.494508 0.557389 1.93392425 :BAN00046: 46 0.496551 0.557389 1.90551749 :BAN00047: 47 0.514668 0.657754 0.09559501 :BAN00048: 48 0.517935 0.681843 0.08339499 :BAN00049: 49 0.593538 0.754289 0.00000000 :BAN00050: 50 0.594003 0.754289 0.00000000 :BAN00051: 51 0.743810 0.835691 0.00000000 :BAN00052: 52 0.783587 0.837014 0.00000000 :BAN00053: 53 0.822429 0.842380 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2963 1.2694 1.1719 2.4554 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1206 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.872976 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5401 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5905 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.858476 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209134 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492062 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829018744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242200806 Ry :2S 001: 2S -59.166146400 Ry :2PP001: 2P* -50.868371996 Ry :2P 001: 2P -49.950948455 Ry :3S 001: 3S -5.836091688 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.706 0.000 0.000 -581.706 :1S 002: 1S -860.072778984 Ry :2S 002: 2S -108.205143505 Ry :2PP002: 2P* -96.561707576 Ry :2P 002: 2P -93.874422001 Ry :3S 002: 3S -12.961926366 Ry :3PP002: 3P* -9.050884074 Ry :3P 002: 3P -8.681831670 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544981757 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.675 0.000 0.000 -763.675 :1S 004: 1S -2844.675237819 Ry :2S 004: 2S -451.659408703 Ry :2PP004: 2P* -425.873716348 Ry :2P 004: 2P -395.508363683 Ry :3S 004: 3S -95.664214779 Ry :3PP004: 3P* -84.798257596 Ry :3P 004: 3P -78.879769606 Ry :3DD004: 3D* -59.857938510 Ry :3D 004: 3D -58.591778990 Ry :4S 004: 4S -18.370101417 Ry :4PP004: 4P* -14.373292999 Ry :4P 004: 4P -13.115531666 Ry :4DD004: 4D* -6.567116743 Ry :4D 004: 4D -6.349002131 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865840 0.000000 14883.108548 14888.974388 :RTO002: 2 39.251795 0.000000 34991.572401 35030.824197 :RTO003: 3 15.200780 0.000000 304.050019 319.250799 :RTO004: 4 321.196320 0.000000 350518.811161 350840.007480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213438 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213883 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000341 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001936 :DIS : CHARGE DISTANCE ( 0.0003093 for atom 1 spin 1) 0.0002104 :BIG check (qbig,qrms,qtot) 0.103D-03 0.168D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10235 DISTAN 0.0002748 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001704 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.5850 Expected 0.2693 Next 0.5379 All 0.3552 :INFO : Bounds 0.131D+00 0.200D+00 0.186D+00 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 3.161 RED 0.585 PRED 0.269 NEXT 0.538 :INFO : DMIXM and Projections 0.131D+00 0.538D+00 :DIRP : |BROYD|= 0.517D-03 |PRATT|= 0.439D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.954D-03 |PRATT|= 0.103D-02 ANGLE= 78.6 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213772 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.771 0.000 0.000 159.771 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 0.000 159.771 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 159.771000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.83729 *10**21 V / m**2 V20 TOT/SRF= 0.72511 -0.03472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41864 0.00000 0.00000 -0.41864 0.00000 0.00000 0.00000 -0.41864 0.00000 0.00000 -0.41864 0.00000 0.00000 0.00000 0.83729 0.00000 0.00000 0.83729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.84423 *10**21 V / m**2 V20 TOT/SRF= -1.59715 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92211 0.00000 0.00000 0.92211 0.00000 0.00000 0.00000 0.92211 0.00000 0.00000 0.92211 0.00000 0.00000 0.00000 -1.84423 0.00000 0.00000 -1.84423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08546 *10**21 V / m**2 V20 TOT/SRF= 0.94003 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54273 0.00000 0.00000 -0.54273 0.00000 0.00000 0.00000 -0.54273 0.00000 0.00000 -0.54273 0.00000 0.00000 0.00000 1.08546 0.00000 0.00000 1.08546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90168E-01 :EFG004: EFG = 3.52488 *10**21 V / m**2 V20 TOT/SRF= 3.05264 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76244 0.00000 0.00000 -1.76244 0.00000 0.00000 0.00000 -1.76244 0.00000 0.00000 -1.76244 0.00000 0.00000 0.00000 3.52488 0.00000 0.00000 3.52488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.463 0.000 0.000 742.463 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.869 0.000 0.000 885.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012582E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653802E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653802E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215661E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215661E-02 :DEN : DENSITY INTEGRALS = -19163.473865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19851 -0.83427 v5,v5c,v5x -1.05138 -0.29107 -0.76031 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -1.9750 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: -3.3472401 -3.3472401 -3.3431374 -3.3431374 -3.3374523 :EIG00006: -3.3365810 -1.9686907 -1.9684484 -1.9679020 -1.9679020 :EIG00011: -1.9678448 -1.9678448 -1.9676968 -1.9676768 -1.9668737 :EIG00016: -1.9668280 -1.7310945 -1.7144257 -0.7939952 -0.6958840 :EIG00021: -0.5448820 -0.5448820 -0.5185012 -0.5098204 -0.5098204 :EIG00026: -0.4254532 -0.2545053 -0.1729511 0.2469860 0.2824525 :EIG00031: 0.2864452 0.3042287 0.3042287 0.3375998 0.3375998 :EIG00036: 0.3430813 0.3924973 0.4131253 0.4131253 0.4139966 :EIG00041: 0.4139966 0.4900654 0.5278158 0.5292519 0.5558453 :EIG00046: 0.5558453 0.5703194 0.6799339 0.7542971 0.7542971 :EIG00051: 0.7581685 0.7835722 0.8345208 0.8349254 0.8365274 :EIG00056: 0.8484306 0.8484306 0.8573977 0.8573977 0.8592418 :EIG00061: 0.8624703 0.8671445 0.8671445 0.8745137 0.8830763 :EIG00066: 0.8830763 0.9004718 0.9363110 0.9634228 0.9931747 :EIG00071: 1.0109715 1.0594830 1.0800813 1.0869453 1.0869453 :EIG00076: 1.1078149 1.1078149 1.1830883 1.2508605 1.2508605 :EIG00081: 1.2674504 1.3573941 1.4378261 1.4617160 1.4617160 :EIG00086: 1.5264968 1.5313069 1.5703153 1.5762483 1.5762483 :EIG00091: 1.6788838 1.6788838 1.6922101 1.7607527 1.8687455 :EIG00096: 1.9083994 1.9083994 1.9482287 1.9675484 1.9675484 :EIG00101: 1.9687104 1.9910351 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369629 0.421797 2.00000000 :BAN00039: 39 0.378318 0.439631 2.00000000 :BAN00040: 40 0.401599 0.441339 2.00000000 :BAN00041: 41 0.413997 0.458316 2.00000000 :BAN00042: 42 0.440583 0.494461 2.00000000 :BAN00043: 43 0.451369 0.527818 2.00000000 :BAN00044: 44 0.460391 0.546849 1.98156114 :BAN00045: 45 0.494505 0.557392 1.93393104 :BAN00046: 46 0.496552 0.557392 1.90549721 :BAN00047: 47 0.514666 0.657759 0.09560527 :BAN00048: 48 0.517935 0.681848 0.08340535 :BAN00049: 49 0.593535 0.754297 0.00000000 :BAN00050: 50 0.594001 0.754297 0.00000000 :BAN00051: 51 0.743817 0.835664 0.00000000 :BAN00052: 52 0.783572 0.836984 0.00000000 :BAN00053: 53 0.822407 0.842350 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2963 1.2695 1.1719 2.4554 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1207 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.877514 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5401 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.857305 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209004 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492363 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.828256203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242181703 Ry :2S 001: 2S -59.166136443 Ry :2PP001: 2P* -50.868360787 Ry :2P 001: 2P -49.950937361 Ry :3S 001: 3S -5.836093665 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.390 0.000 0.000 -582.390 :1S 002: 1S -860.072668371 Ry :2S 002: 2S -108.205042547 Ry :2PP002: 2P* -96.561604440 Ry :2P 002: 2P -93.874319157 Ry :3S 002: 3S -12.961866746 Ry :3PP002: 3P* -9.050824995 Ry :3P 002: 3P -8.681773468 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545003348 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.477 0.000 0.000 -764.477 :1S 004: 1S -2844.675321880 Ry :2S 004: 2S -451.659486124 Ry :2PP004: 2P* -425.873795153 Ry :2P 004: 2P -395.508441995 Ry :3S 004: 3S -95.664279882 Ry :3PP004: 3P* -84.798323335 Ry :3P 004: 3P -78.879834651 Ry :3DD004: 3D* -59.858005306 Ry :3D 004: 3D -58.591845551 Ry :4S 004: 4S -18.370149249 Ry :4PP004: 4P* -14.373340148 Ry :4P 004: 4P -13.115577836 Ry :4DD004: 4D* -6.567160900 Ry :4D 004: 4D -6.349045949 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865908 0.000000 14883.108449 14888.974357 :RTO002: 2 39.251390 0.000000 34991.571101 35030.822491 :RTO003: 3 15.200815 0.000000 304.050025 319.250840 :RTO004: 4 321.197664 0.000000 350518.814084 350840.011748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213772 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001376 :DIS : CHARGE DISTANCE ( 0.0003734 for atom 1 spin 1) 0.0002105 :BIG check (qbig,qrms,qtot) 0.124D-03 0.179D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10303 DISTAN 0.0002491 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001712 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9570 Expected 0.5379 Next 0.4234 All 0.9890 :INFO : Bounds 0.132D+00 0.200D+00 0.236D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.019 RED 0.957 PRED 0.538 NEXT 0.423 :INFO : DMIXM and Projections 0.132D+00 0.423D+00 :DIRP : |BROYD|= 0.916D-03 |PRATT|= 0.385D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.102D-02 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265019 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213604 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.073 0.000 0.000 160.073 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 0.000 160.073 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 160.073000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.82701 *10**21 V / m**2 V20 TOT/SRF= 0.71621 -0.03483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41351 0.00000 0.00000 -0.41351 0.00000 0.00000 0.00000 -0.41351 0.00000 0.00000 -0.41351 0.00000 0.00000 0.00000 0.82701 0.00000 0.00000 0.82701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.87138 *10**21 V / m**2 V20 TOT/SRF= -1.62067 -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 0.93569 0.00000 0.00000 0.93569 0.00000 0.00000 0.00000 0.93569 0.00000 0.00000 0.93569 0.00000 0.00000 0.00000 -1.87138 0.00000 0.00000 -1.87138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08422 *10**21 V / m**2 V20 TOT/SRF= 0.93896 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 1.08422 0.00000 0.00000 1.08422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90173E-01 :EFG004: EFG = 3.51935 *10**21 V / m**2 V20 TOT/SRF= 3.04785 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75968 0.00000 0.00000 -1.75968 0.00000 0.00000 0.00000 -1.75968 0.00000 0.00000 -1.75968 0.00000 0.00000 0.00000 3.51935 0.00000 0.00000 3.51935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.752 0.000 0.000 743.752 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.638 0.000 0.000 886.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653874E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215621E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215621E-02 :DEN : DENSITY INTEGRALS = -19163.472190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19851 -0.83427 v5,v5c,v5x -1.05142 -0.29113 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96927 -0.63480 v5,v5c,v5x 0.33447 0.96927 -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: -3.3472253 -3.3472253 -3.3431225 -3.3431225 -3.3373858 :EIG00006: -3.3365144 -1.9686870 -1.9684446 -1.9678905 -1.9678905 :EIG00011: -1.9678332 -1.9678332 -1.9676931 -1.9676731 -1.9668591 :EIG00016: -1.9668135 -1.7311081 -1.7144399 -0.7939940 -0.6958802 :EIG00021: -0.5448900 -0.5448900 -0.5185101 -0.5098296 -0.5098296 :EIG00026: -0.4254594 -0.2545127 -0.1729537 0.2469910 0.2824648 :EIG00031: 0.2864516 0.3042310 0.3042310 0.3376176 0.3376176 :EIG00036: 0.3430813 0.3924996 0.4131346 0.4131346 0.4140016 :EIG00041: 0.4140016 0.4901091 0.5278159 0.5292912 0.5558703 :EIG00046: 0.5558703 0.5703283 0.6799423 0.7543154 0.7543154 :EIG00051: 0.7581734 0.7835646 0.8345172 0.8349020 0.8365266 :EIG00056: 0.8484050 0.8484050 0.8573738 0.8573738 0.8592166 :EIG00061: 0.8624506 0.8671175 0.8671175 0.8744909 0.8830485 :EIG00066: 0.8830485 0.9004721 0.9362933 0.9634214 0.9931684 :EIG00071: 1.0109697 1.0594885 1.0800897 1.0869431 1.0869431 :EIG00076: 1.1078107 1.1078107 1.1830981 1.2508614 1.2508614 :EIG00081: 1.2674566 1.3573917 1.4378367 1.4617187 1.4617187 :EIG00086: 1.5265002 1.5313159 1.5703171 1.5762556 1.5762556 :EIG00091: 1.6788911 1.6788911 1.6922047 1.7607600 1.8687500 :EIG00096: 1.9084046 1.9084046 1.9482379 1.9675564 1.9675564 :EIG00101: 1.9687121 1.9910350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421800 2.00000000 :BAN00039: 39 0.378320 0.439660 2.00000000 :BAN00040: 40 0.401602 0.441364 2.00000000 :BAN00041: 41 0.414002 0.458332 2.00000000 :BAN00042: 42 0.440604 0.494505 2.00000000 :BAN00043: 43 0.451395 0.527819 2.00000000 :BAN00044: 44 0.460397 0.546884 1.98153588 :BAN00045: 45 0.494517 0.557416 1.93391367 :BAN00046: 46 0.496578 0.557416 1.90543494 :BAN00047: 47 0.514669 0.657776 0.09564449 :BAN00048: 48 0.517957 0.681856 0.08347101 :BAN00049: 49 0.593556 0.754315 0.00000000 :BAN00050: 50 0.594022 0.754315 0.00000000 :BAN00051: 51 0.743834 0.835644 0.00000000 :BAN00052: 52 0.783565 0.836960 0.00000000 :BAN00053: 53 0.822392 0.842327 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04053 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1928 0.0261 2.1184 4.3053 0.0000 1.2961 1.2696 1.1720 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1205 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.893803 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5401 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5905 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.856456 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208997 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493151 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827427257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242099472 Ry :2S 001: 2S -59.166072425 Ry :2PP001: 2P* -50.868294107 Ry :2P 001: 2P -49.950870926 Ry :3S 001: 3S -5.836060122 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.238 0.000 0.000 -583.238 :1S 002: 1S -860.072629102 Ry :2S 002: 2S -108.205008289 Ry :2PP002: 2P* -96.561569019 Ry :2P 002: 2P -93.874283893 Ry :3S 002: 3S -12.961856183 Ry :3PP002: 3P* -9.050814726 Ry :3P 002: 3P -8.681763691 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545010325 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.183 0.000 0.000 -765.183 :1S 004: 1S -2844.675391489 Ry :2S 004: 2S -451.659551452 Ry :2PP004: 2P* -425.873861373 Ry :2P 004: 2P -395.508507897 Ry :3S 004: 3S -95.664336882 Ry :3PP004: 3P* -84.798380776 Ry :3P 004: 3P -78.879891584 Ry :3DD004: 3D* -59.858063478 Ry :3D 004: 3D -58.591903555 Ry :4S 004: 4S -18.370191618 Ry :4PP004: 4P* -14.373381818 Ry :4P 004: 4P -13.115618550 Ry :4DD004: 4D* -6.567199549 Ry :4D 004: 4D -6.349084262 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865880 0.000000 14883.107796 14888.973677 :RTO002: 2 39.251748 0.000000 34991.570317 35030.822064 :RTO003: 3 15.200853 0.000000 304.050032 319.250885 :RTO004: 4 321.199290 0.000000 350518.816676 350840.015967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213642 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265019 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213604 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000293 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000755 :DIS : CHARGE DISTANCE ( 0.0003147 for atom 1 spin 1) 0.0001515 :BIG check (qbig,qrms,qtot) 0.105D-03 0.132D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10380 DISTAN 0.0001811 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000990 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.6568 Expected 0.4234 Next 0.6271 All 0.5997 :INFO : Bounds 0.220D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 2.897 RED 0.657 PRED 0.423 NEXT 0.627 :INFO : DMIXM and Projections 0.159D+00 0.627D+00 :DIRP : |BROYD|= 0.528D-03 |PRATT|= 0.324D-03 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.737D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213640 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.514 0.000 0.000 160.514 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 0.000 160.514 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 160.514000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.82359 *10**21 V / m**2 V20 TOT/SRF= 0.71325 -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 -0.41179 0.00000 0.00000 -0.41179 0.00000 0.00000 0.00000 -0.41179 0.00000 0.00000 -0.41179 0.00000 0.00000 0.00000 0.82359 0.00000 0.00000 0.82359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.88779 *10**21 V / m**2 V20 TOT/SRF= -1.63487 -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 0.94390 0.00000 0.00000 0.94390 0.00000 0.00000 0.00000 0.94390 0.00000 0.00000 0.94390 0.00000 0.00000 0.00000 -1.88779 0.00000 0.00000 -1.88779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08356 *10**21 V / m**2 V20 TOT/SRF= 0.93839 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54178 0.00000 0.00000 -0.54178 0.00000 0.00000 0.00000 -0.54178 0.00000 0.00000 -0.54178 0.00000 0.00000 0.00000 1.08356 0.00000 0.00000 1.08356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90179E-01 :EFG004: EFG = 3.51729 *10**21 V / m**2 V20 TOT/SRF= 3.04606 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75864 0.00000 0.00000 -1.75864 0.00000 0.00000 0.00000 -1.75864 0.00000 0.00000 -1.75864 0.00000 0.00000 0.00000 3.51729 0.00000 0.00000 3.51729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.061 0.000 0.000 744.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.680 0.000 0.000 886.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653850E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653850E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215449E-02 :DEN : DENSITY INTEGRALS = -19163.472298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19852 -0.83427 v5,v5c,v5x -1.05144 -0.29116 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96927 -0.63480 v5,v5c,v5x 0.33447 0.96927 -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: -3.3472212 -3.3472212 -3.3431183 -3.3431183 -3.3373587 :EIG00006: -3.3364873 -1.9687073 -1.9684649 -1.9679065 -1.9679065 :EIG00011: -1.9678492 -1.9678492 -1.9677134 -1.9676934 -1.9668735 :EIG00016: -1.9668278 -1.7311039 -1.7144360 -0.7939825 -0.6958657 :EIG00021: -0.5448852 -0.5448852 -0.5185058 -0.5098254 -0.5098254 :EIG00026: -0.4254536 -0.2545213 -0.1729629 0.2469979 0.2824648 :EIG00031: 0.2864645 0.3042419 0.3042419 0.3376233 0.3376233 :EIG00036: 0.3430815 0.3924996 0.4131349 0.4131349 0.4140144 :EIG00041: 0.4140144 0.4901261 0.5278132 0.5293053 0.5558792 :EIG00046: 0.5558792 0.5703314 0.6799447 0.7543188 0.7543188 :EIG00051: 0.7581783 0.7835680 0.8345120 0.8349068 0.8365259 :EIG00056: 0.8484080 0.8484080 0.8573773 0.8573773 0.8592191 :EIG00061: 0.8624530 0.8671210 0.8671210 0.8744952 0.8830517 :EIG00066: 0.8830517 0.9004767 0.9362975 0.9634262 0.9931733 :EIG00071: 1.0109748 1.0594931 1.0800957 1.0869433 1.0869433 :EIG00076: 1.1078132 1.1078132 1.1831041 1.2508626 1.2508626 :EIG00081: 1.2674633 1.3573894 1.4378369 1.4617201 1.4617201 :EIG00086: 1.5264983 1.5313201 1.5703136 1.5762589 1.5762589 :EIG00091: 1.6788963 1.6788963 1.6921988 1.7607630 1.8687516 :EIG00096: 1.9084066 1.9084066 1.9482435 1.9675587 1.9675587 :EIG00101: 1.9687138 1.9910399 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369637 0.421813 2.00000000 :BAN00039: 39 0.378325 0.439671 2.00000000 :BAN00040: 40 0.401614 0.441374 2.00000000 :BAN00041: 41 0.414014 0.458338 2.00000000 :BAN00042: 42 0.440612 0.494523 2.00000000 :BAN00043: 43 0.451404 0.527816 2.00000000 :BAN00044: 44 0.460398 0.546897 1.98152450 :BAN00045: 45 0.494520 0.557424 1.93390268 :BAN00046: 46 0.496587 0.557424 1.90540702 :BAN00047: 47 0.514668 0.657780 0.09566327 :BAN00048: 48 0.517964 0.681858 0.08350253 :BAN00049: 49 0.593563 0.754319 0.00000000 :BAN00050: 50 0.594029 0.754319 0.00000000 :BAN00051: 51 0.743838 0.835648 0.00000000 :BAN00052: 52 0.783568 0.836964 0.00000000 :BAN00053: 53 0.822395 0.842332 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04054 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2961 1.2697 1.1720 2.4550 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3958 6.1204 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.901002 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5402 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5905 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.856278 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209118 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493490 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827303670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.128048974 = 26.168722656 sum_i Sigma_oo(i)*n(i)/2= 81.8872782231 *n/2= 81.8970683507 :EORB -0.701032979614 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242082398 Ry :2S 001: 2S -59.166057717 Ry :2PP001: 2P* -50.868279033 Ry :2P 001: 2P -49.950855888 Ry :3S 001: 3S -5.836047972 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.442 0.000 0.000 -583.442 :1S 002: 1S -860.072648262 Ry :2S 002: 2S -108.205027061 Ry :2PP002: 2P* -96.561587891 Ry :2P 002: 2P -93.874302754 Ry :3S 002: 3S -12.961873742 Ry :3PP002: 3P* -9.050832277 Ry :3P 002: 3P -8.681781216 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544993998 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.226 0.000 0.000 -765.226 :1S 004: 1S -2844.675388659 Ry :2S 004: 2S -451.659548739 Ry :2PP004: 2P* -425.873858625 Ry :2P 004: 2P -395.508505161 Ry :3S 004: 3S -95.664334437 Ry :3PP004: 3P* -84.798378321 Ry :3P 004: 3P -78.879889135 Ry :3DD004: 3D* -59.858061001 Ry :3D 004: 3D -58.591901082 Ry :4S 004: 4S -18.370188905 Ry :4PP004: 4P* -14.373379087 Ry :4P 004: 4P -13.115615797 Ry :4DD004: 4D* -6.567196731 Ry :4D 004: 4D -6.349081434 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865819 0.000000 14883.107690 14888.973509 :RTO002: 2 39.252126 0.000000 34991.570319 35030.822445 :RTO003: 3 15.200836 0.000000 304.050030 319.250867 :RTO004: 4 321.199473 0.000000 350518.816858 350840.016331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213450 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213640 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000266 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000652 :DIS : CHARGE DISTANCE ( 0.0002919 for atom 1 spin 1) 0.0001230 :BIG check (qbig,qrms,qtot) 0.973D-04 0.113D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10413 DISTAN 0.0001516 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000796 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.8210 Expected 0.6271 Next 0.6758 All 0.8109 :INFO : Bounds 0.200D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 2.813 RED 0.821 PRED 0.627 NEXT 0.676 :INFO : DMIXM and Projections 0.148D+00 0.676D+00 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.244D-03 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.620D-03 |PRATT|= 0.551D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264821 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.619 0.000 0.000 160.619 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 0.000 160.619 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 160.619000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.82624 *10**21 V / m**2 V20 TOT/SRF= 0.71555 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41312 0.00000 0.00000 -0.41312 0.00000 0.00000 0.00000 -0.41312 0.00000 0.00000 -0.41312 0.00000 0.00000 0.00000 0.82624 0.00000 0.00000 0.82624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.89112 *10**21 V / m**2 V20 TOT/SRF= -1.63776 -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 0.94556 0.00000 0.00000 0.94556 0.00000 0.00000 0.00000 0.94556 0.00000 0.00000 0.94556 0.00000 0.00000 0.00000 -1.89112 0.00000 0.00000 -1.89112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08323 *10**21 V / m**2 V20 TOT/SRF= 0.93810 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54161 0.00000 0.00000 -0.54161 0.00000 0.00000 0.00000 -0.54161 0.00000 0.00000 -0.54161 0.00000 0.00000 0.00000 1.08323 0.00000 0.00000 1.08323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90178E-01 :EFG004: EFG = 3.51488 *10**21 V / m**2 V20 TOT/SRF= 3.04398 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75744 0.00000 0.00000 -1.75744 0.00000 0.00000 0.00000 -1.75744 0.00000 0.00000 -1.75744 0.00000 0.00000 0.00000 3.51488 0.00000 0.00000 3.51488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.859 0.000 0.000 743.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.570 0.000 0.000 886.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3549780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653898E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653898E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215311E-02 :DEN : DENSITY INTEGRALS = -19163.474415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19852 -0.83427 v5,v5c,v5x -1.05143 -0.29116 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96927 -0.63479 v5,v5c,v5x 0.33447 0.96927 -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: -3.3472177 -3.3472177 -3.3431148 -3.3431148 -3.3373605 :EIG00006: -3.3364891 -1.9687058 -1.9684634 -1.9679037 -1.9679037 :EIG00011: -1.9678464 -1.9678464 -1.9677119 -1.9676919 -1.9668703 :EIG00016: -1.9668246 -1.7310969 -1.7144290 -0.7939756 -0.6958575 :EIG00021: -0.5448803 -0.5448803 -0.5185006 -0.5098206 -0.5098206 :EIG00026: -0.4254477 -0.2545202 -0.1729642 0.2470015 0.2824634 :EIG00031: 0.2864700 0.3042479 0.3042479 0.3376246 0.3376246 :EIG00036: 0.3430851 0.3925051 0.4131359 0.4131359 0.4140214 :EIG00041: 0.4140214 0.4901258 0.5278181 0.5293039 0.5558805 :EIG00046: 0.5558805 0.5703366 0.6799449 0.7543173 0.7543173 :EIG00051: 0.7581790 0.7835723 0.8345136 0.8349188 0.8365272 :EIG00056: 0.8484195 0.8484195 0.8573887 0.8573887 0.8592300 :EIG00061: 0.8624625 0.8671338 0.8671338 0.8745072 0.8830642 :EIG00066: 0.8830642 0.9004781 0.9363081 0.9634299 0.9931797 :EIG00071: 1.0109776 1.0594963 1.0800967 1.0869451 1.0869451 :EIG00076: 1.1078166 1.1078166 1.1831041 1.2508640 1.2508640 :EIG00081: 1.2674661 1.3573889 1.4378346 1.4617218 1.4617218 :EIG00086: 1.5264984 1.5313197 1.5703125 1.5762602 1.5762602 :EIG00091: 1.6788981 1.6788981 1.6922004 1.7607623 1.8687519 :EIG00096: 1.9084070 1.9084070 1.9482431 1.9675583 1.9675583 :EIG00101: 1.9687149 1.9910439 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369639 0.421820 2.00000000 :BAN00039: 39 0.378329 0.439672 2.00000000 :BAN00040: 40 0.401621 0.441376 2.00000000 :BAN00041: 41 0.414021 0.458342 2.00000000 :BAN00042: 42 0.440614 0.494523 2.00000000 :BAN00043: 43 0.451404 0.527821 2.00000000 :BAN00044: 44 0.460398 0.546896 1.98152646 :BAN00045: 45 0.494525 0.557426 1.93389858 :BAN00046: 46 0.496589 0.557426 1.90541217 :BAN00047: 47 0.514670 0.657780 0.09566207 :BAN00048: 48 0.517966 0.681859 0.08350073 :BAN00049: 49 0.593566 0.754317 0.00000000 :BAN00050: 50 0.594031 0.754317 0.00000000 :BAN00051: 51 0.743836 0.835659 0.00000000 :BAN00052: 52 0.783572 0.836976 0.00000000 :BAN00053: 53 0.822402 0.842343 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04054 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1932 0.0261 2.1184 4.3053 0.0000 1.2969 1.2732 1.1702 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1208 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.954698 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.831404 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209999 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.492725 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827114791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242105265 Ry :2S 001: 2S -59.166070835 Ry :2PP001: 2P* -50.868293482 Ry :2P 001: 2P -49.950870217 Ry :3S 001: 3S -5.836046642 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.354 0.000 0.000 -583.354 :1S 002: 1S -860.072641373 Ry :2S 002: 2S -108.205021138 Ry :2PP002: 2P* -96.561581803 Ry :2P 002: 2P -93.874296689 Ry :3S 002: 3S -12.961870914 Ry :3PP002: 3P* -9.050829528 Ry :3P 002: 3P -8.681778549 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544980214 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.148 0.000 0.000 -765.148 :1S 004: 1S -2844.675365330 Ry :2S 004: 2S -451.659525397 Ry :2PP004: 2P* -425.873835263 Ry :2P 004: 2P -395.508481805 Ry :3S 004: 3S -95.664311774 Ry :3PP004: 3P* -84.798355615 Ry :3P 004: 3P -78.879866501 Ry :3DD004: 3D* -59.858038213 Ry :3D 004: 3D -58.591878314 Ry :4S 004: 4S -18.370170127 Ry :4PP004: 4P* -14.373360620 Ry :4P 004: 4P -13.115597711 Ry :4DD004: 4D* -6.567179525 Ry :4D 004: 4D -6.349064364 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865352 0.000000 14883.108037 14888.973389 :RTO002: 2 39.252377 0.000000 34991.570197 35030.822573 :RTO003: 3 15.200794 0.000000 304.050027 319.250821 :RTO004: 4 321.199003 0.000000 350518.816424 350840.015427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212847 :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= 12.4243889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264821 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000705 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0003713 for atom 1 spin 1) 0.0002109 :BIG check (qbig,qrms,qtot) 0.124D-03 0.175D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10447 DISTAN 0.0001908 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002972 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 2.7849 Expected 0.6758 Next 0.2072 All 3.3784 :INFO : Bounds 0.740D-01 0.200D+00 0.483D+00 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 2.875 RED 2.785 PRED 0.676 NEXT 0.207 :INFO : DMIXM and Projections 0.740D-01 0.207D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.157D-03 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.935D-03 ANGLE= 130.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264722 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478811 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.505 0.000 0.000 160.505 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 0.000 160.505 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 160.505000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.82268 *10**21 V / m**2 V20 TOT/SRF= 0.71247 -0.03491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41134 0.00000 0.00000 -0.41134 0.00000 0.00000 0.00000 -0.41134 0.00000 0.00000 -0.41134 0.00000 0.00000 0.00000 0.82268 0.00000 0.00000 0.82268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.89445 *10**21 V / m**2 V20 TOT/SRF= -1.64065 -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 0.94723 0.00000 0.00000 0.94723 0.00000 0.00000 0.00000 0.94723 0.00000 0.00000 0.94723 0.00000 0.00000 0.00000 -1.89445 0.00000 0.00000 -1.89445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08372 *10**21 V / m**2 V20 TOT/SRF= 0.93853 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54186 0.00000 0.00000 -0.54186 0.00000 0.00000 0.00000 -0.54186 0.00000 0.00000 -0.54186 0.00000 0.00000 0.00000 1.08372 0.00000 0.00000 1.08372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90183E-01 :EFG004: EFG = 3.51838 *10**21 V / m**2 V20 TOT/SRF= 3.04700 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75919 0.00000 0.00000 -1.75919 0.00000 0.00000 0.00000 -1.75919 0.00000 0.00000 -1.75919 0.00000 0.00000 0.00000 3.51838 0.00000 0.00000 3.51838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.255 0.000 0.000 744.255 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 886.552 0.000 0.000 886.552 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3548828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653719E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653719E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215497E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215497E-02 :DEN : DENSITY INTEGRALS = -19163.473047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19852 -0.83427 v5,v5c,v5x -1.05145 -0.29119 -0.76026 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96927 -0.63480 v5,v5c,v5x 0.33448 0.96927 -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: -3.3472270 -3.3472270 -3.3431241 -3.3431241 -3.3373584 :EIG00006: -3.3364869 -1.9687091 -1.9684668 -1.9679070 -1.9679070 :EIG00011: -1.9678498 -1.9678498 -1.9677152 -1.9676953 -1.9668734 :EIG00016: -1.9668278 -1.7311007 -1.7144329 -0.7939764 -0.6958582 :EIG00021: -0.5448812 -0.5448812 -0.5185030 -0.5098216 -0.5098216 :EIG00026: -0.4254501 -0.2545253 -0.1729657 0.2470012 0.2824633 :EIG00031: 0.2864713 0.3042481 0.3042481 0.3376214 0.3376214 :EIG00036: 0.3430792 0.3924927 0.4131315 0.4131315 0.4140205 :EIG00041: 0.4140205 0.4901250 0.5278050 0.5293055 0.5558765 :EIG00046: 0.5558765 0.5703254 0.6799463 0.7543184 0.7543184 :EIG00051: 0.7581804 0.7835710 0.8345069 0.8349109 0.8365257 :EIG00056: 0.8484119 0.8484119 0.8573801 0.8573801 0.8592224 :EIG00061: 0.8624546 0.8671239 0.8671239 0.8744985 0.8830555 :EIG00066: 0.8830555 0.9004809 0.9362996 0.9634297 0.9931761 :EIG00071: 1.0109794 1.0594927 1.0801000 1.0869437 1.0869437 :EIG00076: 1.1078151 1.1078151 1.1831083 1.2508639 1.2508639 :EIG00081: 1.2674657 1.3573894 1.4378385 1.4617208 1.4617208 :EIG00086: 1.5264965 1.5313231 1.5703125 1.5762587 1.5762587 :EIG00091: 1.6788998 1.6788998 1.6921930 1.7607645 1.8687522 :EIG00096: 1.9084068 1.9084068 1.9482468 1.9675607 1.9675607 :EIG00101: 1.9687151 1.9910424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421819 2.00000000 :BAN00039: 39 0.378326 0.439668 2.00000000 :BAN00040: 40 0.401620 0.441371 2.00000000 :BAN00041: 41 0.414020 0.458333 2.00000000 :BAN00042: 42 0.440608 0.494522 2.00000000 :BAN00043: 43 0.451403 0.527808 2.00000000 :BAN00044: 44 0.460398 0.546897 1.98152101 :BAN00045: 45 0.494514 0.557422 1.93390546 :BAN00046: 46 0.496584 0.557422 1.90539725 :BAN00047: 47 0.514663 0.657780 0.09566803 :BAN00048: 48 0.517960 0.681859 0.08350826 :BAN00049: 49 0.593559 0.754318 0.00000000 :BAN00050: 50 0.594024 0.754318 0.00000000 :BAN00051: 51 0.743838 0.835652 0.00000000 :BAN00052: 52 0.783571 0.836968 0.00000000 :BAN00053: 53 0.822398 0.842335 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04054 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1932 0.0261 2.1184 4.3053 0.0000 1.2969 1.2733 1.1702 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.957943 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.830709 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209900 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 3.3657 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.492707 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827406454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242081515 Ry :2S 001: 2S -59.166057949 Ry :2PP001: 2P* -50.868279086 Ry :2P 001: 2P -49.950855956 Ry :3S 001: 3S -5.836051534 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.540 0.000 0.000 -583.540 :1S 002: 1S -860.072644264 Ry :2S 002: 2S -108.205024729 Ry :2PP002: 2P* -96.561585268 Ry :2P 002: 2P -93.874300169 Ry :3S 002: 3S -12.961874504 Ry :3PP002: 3P* -9.050833057 Ry :3P 002: 3P -8.681782045 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544983408 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.104 0.000 0.000 -765.104 :1S 004: 1S -2844.675375296 Ry :2S 004: 2S -451.659537403 Ry :2PP004: 2P* -425.873846862 Ry :2P 004: 2P -395.508493550 Ry :3S 004: 3S -95.664326781 Ry :3PP004: 3P* -84.798370480 Ry :3P 004: 3P -78.879881483 Ry :3DD004: 3D* -59.858052846 Ry :3D 004: 3D -58.591892994 Ry :4S 004: 4S -18.370184914 Ry :4PP004: 4P* -14.373375152 Ry :4P 004: 4P -13.115611977 Ry :4DD004: 4D* -6.567193055 Ry :4D 004: 4D -6.349077791 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865450 0.000000 14883.107601 14888.973051 :RTO002: 2 39.252466 0.000000 34991.570206 35030.822671 :RTO003: 3 15.200816 0.000000 304.050026 319.250842 :RTO004: 4 321.199641 0.000000 350518.816574 350840.016215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264722 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000514 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000711 :DIS : CHARGE DISTANCE ( 0.0004460 for atom 1 spin 1) 0.0002192 :BIG check (qbig,qrms,qtot) 0.149D-03 0.194D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10393 DISTAN 0.0002178 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003154 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 1.1021 Expected 0.2072 Next 0.0976 All 1.0634 :INFO : Bounds 0.696D-01 0.200D+00 0.102D+01 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 2.944 RED 1.102 PRED 0.207 NEXT 0.098 :INFO : DMIXM and Projections 0.696D-01 0.976D-01 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.173D-03 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.936D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.715 0.000 0.000 160.715 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 0.000 160.715 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 160.715000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.83566 *10**21 V / m**2 V20 TOT/SRF= 0.72370 -0.03484 V22 TOT/SRF= 0.00000 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 = 0.34431E+00 :EFG002: EFG = -1.89282 *10**21 V / m**2 V20 TOT/SRF= -1.63923 -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 0.94641 0.00000 0.00000 0.94641 0.00000 0.00000 0.00000 0.94641 0.00000 0.00000 0.94641 0.00000 0.00000 0.00000 -1.89282 0.00000 0.00000 -1.89282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08165 *10**21 V / m**2 V20 TOT/SRF= 0.93674 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54083 0.00000 0.00000 -0.54083 0.00000 0.00000 0.00000 -0.54083 0.00000 0.00000 -0.54083 0.00000 0.00000 0.00000 1.08165 0.00000 0.00000 1.08165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90185E-01 :EFG004: EFG = 3.50904 *10**21 V / m**2 V20 TOT/SRF= 3.03891 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 3.50904 0.00000 0.00000 3.50904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.023 0.000 0.000 743.023 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.565 0.000 0.000 886.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3550404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653938E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215056E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215056E-02 :DEN : DENSITY INTEGRALS = -19163.471408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83428 v5,v5c,v5x -1.05142 -0.29114 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96930 -0.63480 v5,v5c,v5x 0.33450 0.96930 -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: -3.3472046 -3.3472046 -3.3431018 -3.3431018 -3.3373725 :EIG00006: -3.3365011 -1.9687111 -1.9684687 -1.9679078 -1.9679078 :EIG00011: -1.9678506 -1.9678506 -1.9677172 -1.9676973 -1.9668741 :EIG00016: -1.9668284 -1.7311042 -1.7144366 -0.7939769 -0.6958587 :EIG00021: -0.5448845 -0.5448845 -0.5185034 -0.5098254 -0.5098254 :EIG00026: -0.4254493 -0.2545044 -0.1729528 0.2470099 0.2824746 :EIG00031: 0.2864721 0.3042474 0.3042474 0.3376347 0.3376347 :EIG00036: 0.3431016 0.3925281 0.4131491 0.4131491 0.4140204 :EIG00041: 0.4140204 0.4901274 0.5278396 0.5293052 0.5558903 :EIG00046: 0.5558903 0.5703554 0.6799530 0.7543210 0.7543210 :EIG00051: 0.7581787 0.7835678 0.8345310 0.8349049 0.8365381 :EIG00056: 0.8484039 0.8484039 0.8573753 0.8573753 0.8592146 :EIG00061: 0.8624536 0.8671186 0.8671186 0.8744936 0.8830469 :EIG00066: 0.8830469 0.9004776 0.9362989 0.9634306 0.9931763 :EIG00071: 1.0109762 1.0595078 1.0800999 1.0869548 1.0869548 :EIG00076: 1.1078215 1.1078215 1.1831121 1.2508693 1.2508693 :EIG00081: 1.2674712 1.3574003 1.4378446 1.4617335 1.4617335 :EIG00086: 1.5265134 1.5313288 1.5703274 1.5762751 1.5762751 :EIG00091: 1.6789044 1.6789044 1.6922216 1.7607724 1.8687651 :EIG00096: 1.9084209 1.9084209 1.9482493 1.9675688 1.9675688 :EIG00101: 1.9687244 1.9910510 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369651 0.421821 2.00000000 :BAN00039: 39 0.378338 0.439680 2.00000000 :BAN00040: 40 0.401622 0.441388 2.00000000 :BAN00041: 41 0.414020 0.458358 2.00000000 :BAN00042: 42 0.440628 0.494524 2.00000000 :BAN00043: 43 0.451411 0.527842 2.00000000 :BAN00044: 44 0.460407 0.546897 1.98153836 :BAN00045: 45 0.494541 0.557436 1.93389756 :BAN00046: 46 0.496599 0.557436 1.90544191 :BAN00047: 47 0.514688 0.657787 0.09564597 :BAN00048: 48 0.517977 0.681868 0.08347619 :BAN00049: 49 0.593576 0.754321 0.00000000 :BAN00050: 50 0.594042 0.754321 0.00000000 :BAN00051: 51 0.743839 0.835647 0.00000000 :BAN00052: 52 0.783568 0.836962 0.00000000 :BAN00053: 53 0.822393 0.842329 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.947075 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.831703 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210094 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 5.0453 0.3840 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.492911 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826867959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242137325 Ry :2S 001: 2S -59.166092360 Ry :2PP001: 2P* -50.868316527 Ry :2P 001: 2P -49.950893125 Ry :3S 001: 3S -5.836043524 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.902 0.000 0.000 -582.902 :1S 002: 1S -860.072654524 Ry :2S 002: 2S -108.205030776 Ry :2PP002: 2P* -96.561592018 Ry :2P 002: 2P -93.874306829 Ry :3S 002: 3S -12.961876174 Ry :3PP002: 3P* -9.050834754 Ry :3P 002: 3P -8.681783705 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544994111 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.171 0.000 0.000 -765.171 :1S 004: 1S -2844.675390120 Ry :2S 004: 2S -451.659552548 Ry :2PP004: 2P* -425.873861967 Ry :2P 004: 2P -395.508508670 Ry :3S 004: 3S -95.664341349 Ry :3PP004: 3P* -84.798385093 Ry :3P 004: 3P -78.879896013 Ry :3DD004: 3D* -59.858067558 Ry :3D 004: 3D -58.591907684 Ry :4S 004: 4S -18.370195503 Ry :4PP004: 4P* -14.373385564 Ry :4P 004: 4P -13.115622141 Ry :4DD004: 4D* -6.567202707 Ry :4D 004: 4D -6.349087357 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865197 0.000000 14883.108656 14888.973852 :RTO002: 2 39.252650 0.000000 34991.570329 35030.822979 :RTO003: 3 15.200846 0.000000 304.050035 319.250881 :RTO004: 4 321.200063 0.000000 350518.816870 350840.016932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000629 :DIS : CHARGE DISTANCE ( 0.0003701 for atom 1 spin 1) 0.0001766 :BIG check (qbig,qrms,qtot) 0.123D-03 0.156D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10577 DISTAN 0.0001470 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002789 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.7867 Expected 0.0976 Next 0.0997 All 0.8777 :INFO : Bounds 0.793D-01 0.200D+00 0.100D+01 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.038 RED 0.787 PRED 0.098 NEXT 0.100 :INFO : DMIXM and Projections 0.793D-01 0.997D-01 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.137D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.717D-03 |PRATT|= 0.937D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.121 0.000 0.000 160.121 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 0.000 160.121 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 160.121000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.83629 *10**21 V / m**2 V20 TOT/SRF= 0.72425 -0.03483 V22 TOT/SRF= 0.00000 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 = 0.34432E+00 :EFG002: EFG = -1.88925 *10**21 V / m**2 V20 TOT/SRF= -1.63614 -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 0.94462 0.00000 0.00000 0.94462 0.00000 0.00000 0.00000 0.94462 0.00000 0.00000 0.94462 0.00000 0.00000 0.00000 -1.88925 0.00000 0.00000 -1.88925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08130 *10**21 V / m**2 V20 TOT/SRF= 0.93643 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 1.08130 0.00000 0.00000 1.08130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90189E-01 :EFG004: EFG = 3.50806 *10**21 V / m**2 V20 TOT/SRF= 3.03807 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75403 0.00000 0.00000 -1.75403 0.00000 0.00000 0.00000 -1.75403 0.00000 0.00000 -1.75403 0.00000 0.00000 0.00000 3.50806 0.00000 0.00000 3.50806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 886.519 0.000 0.000 886.519 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653982E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214997E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214997E-02 :DEN : DENSITY INTEGRALS = -19163.471434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83428 v5,v5c,v5x -1.05142 -0.29114 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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: -3.3471990 -3.3471990 -3.3430962 -3.3430962 -3.3373696 :EIG00006: -3.3364982 -1.9687154 -1.9684730 -1.9679129 -1.9679129 :EIG00011: -1.9678557 -1.9678557 -1.9677215 -1.9677016 -1.9668795 :EIG00016: -1.9668338 -1.7311013 -1.7144337 -0.7939751 -0.6958575 :EIG00021: -0.5448813 -0.5448813 -0.5185004 -0.5098221 -0.5098221 :EIG00026: -0.4254471 -0.2545046 -0.1729529 0.2470124 0.2824757 :EIG00031: 0.2864746 0.3042491 0.3042491 0.3376360 0.3376360 :EIG00036: 0.3431042 0.3925314 0.4131500 0.4131500 0.4140217 :EIG00041: 0.4140217 0.4901299 0.5278453 0.5293075 0.5558923 :EIG00046: 0.5558923 0.5703598 0.6799545 0.7543229 0.7543229 :EIG00051: 0.7581817 0.7835701 0.8345345 0.8349071 0.8365395 :EIG00056: 0.8484059 0.8484059 0.8573774 0.8573774 0.8592167 :EIG00061: 0.8624558 0.8671206 0.8671206 0.8744958 0.8830487 :EIG00066: 0.8830487 0.9004809 0.9363007 0.9634335 0.9931779 :EIG00071: 1.0109795 1.0595098 1.0801012 1.0869565 1.0869565 :EIG00076: 1.1078236 1.1078236 1.1831144 1.2508710 1.2508710 :EIG00081: 1.2674732 1.3574025 1.4378454 1.4617356 1.4617356 :EIG00086: 1.5265141 1.5313319 1.5703273 1.5762766 1.5762766 :EIG00091: 1.6789065 1.6789065 1.6922233 1.7607750 1.8687668 :EIG00096: 1.9084226 1.9084226 1.9482522 1.9675707 1.9675707 :EIG00101: 1.9687270 1.9910534 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421822 2.00000000 :BAN00039: 39 0.378341 0.439683 2.00000000 :BAN00040: 40 0.401623 0.441390 2.00000000 :BAN00041: 41 0.414022 0.458361 2.00000000 :BAN00042: 42 0.440630 0.494526 2.00000000 :BAN00043: 43 0.451413 0.527848 2.00000000 :BAN00044: 44 0.460408 0.546899 1.98153935 :BAN00045: 45 0.494546 0.557437 1.93389855 :BAN00046: 46 0.496602 0.557437 1.90544587 :BAN00047: 47 0.514692 0.657790 0.09564283 :BAN00048: 48 0.517981 0.681869 0.08347339 :BAN00049: 49 0.593580 0.754323 0.00000000 :BAN00050: 50 0.594046 0.754323 0.00000000 :BAN00051: 51 0.743841 0.835650 0.00000000 :BAN00052: 52 0.783570 0.836964 0.00000000 :BAN00053: 53 0.822396 0.842331 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1208 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.946243 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.831934 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210103 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 1.6796 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.493192 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826781345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242126888 Ry :2S 001: 2S -59.166081965 Ry :2PP001: 2P* -50.868306011 Ry :2P 001: 2P -49.950882622 Ry :3S 001: 3S -5.836038450 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.926 0.000 0.000 -582.926 :1S 002: 1S -860.072664750 Ry :2S 002: 2S -108.205039371 Ry :2PP002: 2P* -96.561600907 Ry :2P 002: 2P -93.874315679 Ry :3S 002: 3S -12.961881318 Ry :3PP002: 3P* -9.050839865 Ry :3P 002: 3P -8.681788754 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544996828 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.137 0.000 0.000 -765.137 :1S 004: 1S -2844.675391347 Ry :2S 004: 2S -451.659553672 Ry :2PP004: 2P* -425.873863126 Ry :2P 004: 2P -395.508509817 Ry :3S 004: 3S -95.664341971 Ry :3PP004: 3P* -84.798385743 Ry :3P 004: 3P -78.879896627 Ry :3DD004: 3D* -59.858068262 Ry :3D 004: 3D -58.591908376 Ry :4S 004: 4S -18.370194866 Ry :4PP004: 4P* -14.373384862 Ry :4P 004: 4P -13.115621354 Ry :4DD004: 4D* -6.567201739 Ry :4D 004: 4D -6.349086360 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865209 0.000000 14883.108560 14888.973769 :RTO002: 2 39.252734 0.000000 34991.570449 35030.823183 :RTO003: 3 15.200864 0.000000 304.050037 319.250901 :RTO004: 4 321.200136 0.000000 350518.816861 350840.016997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213052 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000632 :DIS : CHARGE DISTANCE ( 0.0003560 for atom 1 spin 1) 0.0001675 :BIG check (qbig,qrms,qtot) 0.119D-03 0.149D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001324 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002618 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9199 Expected 0.0997 Next 0.0973 All 0.9379 :INFO : Bounds 0.845D-01 0.200D+00 0.103D+01 0.845D-01 :DIRM : MEMORY 8/8 RESCALE 3.147 RED 0.920 PRED 0.100 NEXT 0.097 :INFO : DMIXM and Projections 0.845D-01 0.973D-01 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.136D-03 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.938D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.140 0.000 0.000 160.140 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 0.000 160.140 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 160.140000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.83761 *10**21 V / m**2 V20 TOT/SRF= 0.72539 -0.03482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41880 0.00000 0.00000 -0.41880 0.00000 0.00000 0.00000 -0.41880 0.00000 0.00000 -0.41880 0.00000 0.00000 0.00000 0.83761 0.00000 0.00000 0.83761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.88388 *10**21 V / m**2 V20 TOT/SRF= -1.63149 -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 0.94194 0.00000 0.00000 0.94194 0.00000 0.00000 0.00000 0.94194 0.00000 0.00000 0.94194 0.00000 0.00000 0.00000 -1.88388 0.00000 0.00000 -1.88388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08097 *10**21 V / m**2 V20 TOT/SRF= 0.93614 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 -0.54048 0.00000 0.00000 -0.54048 0.00000 0.00000 0.00000 1.08097 0.00000 0.00000 1.08097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90194E-01 :EFG004: EFG = 3.50737 *10**21 V / m**2 V20 TOT/SRF= 3.03747 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75368 0.00000 0.00000 -1.75368 0.00000 0.00000 0.00000 -1.75368 0.00000 0.00000 -1.75368 0.00000 0.00000 0.00000 3.50737 0.00000 0.00000 3.50737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.041 0.000 0.000 743.041 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 886.418 0.000 0.000 886.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654022E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654022E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214936E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214936E-02 :DEN : DENSITY INTEGRALS = -19163.471969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83429 v5,v5c,v5x -1.05142 -0.29113 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96931 -0.63481 v5,v5c,v5x 0.33451 0.96931 -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)= -1.9750 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: -3.3471883 -3.3471883 -3.3430855 -3.3430855 -3.3373650 :EIG00006: -3.3364936 -1.9687194 -1.9684770 -1.9679182 -1.9679182 :EIG00011: -1.9678610 -1.9678610 -1.9677256 -1.9677056 -1.9668853 :EIG00016: -1.9668397 -1.7310978 -1.7144301 -0.7939730 -0.6958560 :EIG00021: -0.5448777 -0.5448777 -0.5184970 -0.5098184 -0.5098184 :EIG00026: -0.4254443 -0.2545036 -0.1729522 0.2470155 0.2824778 :EIG00031: 0.2864772 0.3042510 0.3042510 0.3376389 0.3376389 :EIG00036: 0.3431090 0.3925388 0.4131524 0.4131524 0.4140236 :EIG00041: 0.4140236 0.4901340 0.5278564 0.5293110 0.5558963 :EIG00046: 0.5558963 0.5703688 0.6799565 0.7543259 0.7543259 :EIG00051: 0.7581855 0.7835731 0.8345411 0.8349103 0.8365416 :EIG00056: 0.8484090 0.8484090 0.8573808 0.8573808 0.8592199 :EIG00061: 0.8624592 0.8671240 0.8671240 0.8744992 0.8830517 :EIG00066: 0.8830517 0.9004843 0.9363038 0.9634366 0.9931801 :EIG00071: 1.0109828 1.0595126 1.0801026 1.0869590 1.0869590 :EIG00076: 1.1078263 1.1078263 1.1831168 1.2508732 1.2508732 :EIG00081: 1.2674753 1.3574058 1.4378466 1.4617382 1.4617382 :EIG00086: 1.5265162 1.5313350 1.5703276 1.5762789 1.5762789 :EIG00091: 1.6789088 1.6789088 1.6922265 1.7607783 1.8687688 :EIG00096: 1.9084248 1.9084248 1.9482553 1.9675727 1.9675727 :EIG00101: 1.9687300 1.9910567 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369656 0.421825 2.00000000 :BAN00039: 39 0.378344 0.439687 2.00000000 :BAN00040: 40 0.401625 0.441394 2.00000000 :BAN00041: 41 0.414024 0.458367 2.00000000 :BAN00042: 42 0.440635 0.494531 2.00000000 :BAN00043: 43 0.451416 0.527859 2.00000000 :BAN00044: 44 0.460410 0.546902 1.98154175 :BAN00045: 45 0.494554 0.557441 1.93389857 :BAN00046: 46 0.496608 0.557441 1.90545417 :BAN00047: 47 0.514700 0.657794 0.09563734 :BAN00048: 48 0.517987 0.681872 0.08346816 :BAN00049: 49 0.593587 0.754326 0.00000000 :BAN00050: 50 0.594053 0.754326 0.00000000 :BAN00051: 51 0.743844 0.835653 0.00000000 :BAN00052: 52 0.783573 0.836967 0.00000000 :BAN00053: 53 0.822399 0.842335 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1931 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1208 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.944415 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832357 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210111 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.493454 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826580695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242111157 Ry :2S 001: 2S -59.166065891 Ry :2PP001: 2P* -50.868289834 Ry :2P 001: 2P -49.950866457 Ry :3S 001: 3S -5.836029287 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.903 0.000 0.000 -582.903 :1S 002: 1S -860.072676030 Ry :2S 002: 2S -108.205048876 Ry :2PP002: 2P* -96.561610739 Ry :2P 002: 2P -93.874325468 Ry :3S 002: 3S -12.961886589 Ry :3PP002: 3P* -9.050845092 Ry :3P 002: 3P -8.681793903 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544997529 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.053 0.000 0.000 -765.053 :1S 004: 1S -2844.675387810 Ry :2S 004: 2S -451.659550524 Ry :2PP004: 2P* -425.873859912 Ry :2P 004: 2P -395.508506628 Ry :3S 004: 3S -95.664339211 Ry :3PP004: 3P* -84.798382964 Ry :3P 004: 3P -78.879893862 Ry :3DD004: 3D* -59.858065460 Ry :3D 004: 3D -58.591905580 Ry :4S 004: 4S -18.370192061 Ry :4PP004: 4P* -14.373382037 Ry :4P 004: 4P -13.115618507 Ry :4DD004: 4D* -6.567198840 Ry :4D 004: 4D -6.349083452 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865217 0.000000 14883.108428 14888.973645 :RTO002: 2 39.252812 0.000000 34991.570596 35030.823409 :RTO003: 3 15.200877 0.000000 304.050038 319.250915 :RTO004: 4 321.200163 0.000000 350518.816635 350840.016798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001889 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000597 :DIS : CHARGE DISTANCE ( 0.0003333 for atom 1 spin 1) 0.0001543 :BIG check (qbig,qrms,qtot) 0.111D-03 0.138D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10620 DISTAN 0.0001143 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002355 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.8816 Expected 0.0973 Next 0.1825 All 0.8986 :INFO : Bounds 0.941D-01 0.200D+00 0.548D+00 0.941D-01 :DIRM : MEMORY 8/8 RESCALE 3.181 RED 0.882 PRED 0.097 NEXT 0.182 :INFO : DMIXM and Projections 0.941D-01 0.182D+00 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.133D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.921D-03 |PRATT|= 0.938D-03 ANGLE= 111.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.138 0.000 0.000 160.138 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 0.000 160.138 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 160.138000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.84041 *10**21 V / m**2 V20 TOT/SRF= 0.72782 -0.03480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42021 0.00000 0.00000 -0.42021 0.00000 0.00000 0.00000 -0.42021 0.00000 0.00000 -0.42021 0.00000 0.00000 0.00000 0.84041 0.00000 0.00000 0.84041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.88453 *10**21 V / m**2 V20 TOT/SRF= -1.63205 -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 0.94227 0.00000 0.00000 0.94227 0.00000 0.00000 0.00000 0.94227 0.00000 0.00000 0.94227 0.00000 0.00000 0.00000 -1.88453 0.00000 0.00000 -1.88453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08058 *10**21 V / m**2 V20 TOT/SRF= 0.93581 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 1.08058 0.00000 0.00000 1.08058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90190E-01 :EFG004: EFG = 3.50497 *10**21 V / m**2 V20 TOT/SRF= 3.03539 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75248 0.00000 0.00000 -1.75248 0.00000 0.00000 0.00000 -1.75248 0.00000 0.00000 -1.75248 0.00000 0.00000 0.00000 3.50497 0.00000 0.00000 3.50497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.579 0.000 0.000 742.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.393 0.000 0.000 886.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654142E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214743E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214743E-02 :DEN : DENSITY INTEGRALS = -19163.471542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19851 -0.83428 v5,v5c,v5x -1.05140 -0.29112 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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: -3.3472005 -3.3472005 -3.3430977 -3.3430977 -3.3373839 :EIG00006: -3.3365125 -1.9687220 -1.9684796 -1.9679201 -1.9679201 :EIG00011: -1.9678628 -1.9678628 -1.9677282 -1.9677082 -1.9668870 :EIG00016: -1.9668413 -1.7310941 -1.7144264 -0.7939694 -0.6958514 :EIG00021: -0.5448764 -0.5448764 -0.5184945 -0.5098171 -0.5098171 :EIG00026: -0.4254412 -0.2545011 -0.1729534 0.2470156 0.2824733 :EIG00031: 0.2864791 0.3042536 0.3042536 0.3376350 0.3376350 :EIG00036: 0.3431083 0.3925362 0.4131505 0.4131505 0.4140263 :EIG00041: 0.4140263 0.4901228 0.5278494 0.5292998 0.5558896 :EIG00046: 0.5558896 0.5703614 0.6799538 0.7543177 0.7543177 :EIG00051: 0.7581817 0.7835740 0.8345374 0.8349177 0.8365420 :EIG00056: 0.8484157 0.8484157 0.8573882 0.8573882 0.8592264 :EIG00061: 0.8624654 0.8671326 0.8671326 0.8745065 0.8830592 :EIG00066: 0.8830592 0.9004822 0.9363101 0.9634369 0.9931831 :EIG00071: 1.0109817 1.0595138 1.0801003 1.0869594 1.0869594 :EIG00076: 1.1078278 1.1078278 1.1831130 1.2508724 1.2508724 :EIG00081: 1.2674759 1.3574031 1.4378415 1.4617381 1.4617381 :EIG00086: 1.5265137 1.5313318 1.5703271 1.5762783 1.5762783 :EIG00091: 1.6789073 1.6789073 1.6922295 1.7607747 1.8687681 :EIG00096: 1.9084242 1.9084242 1.9482516 1.9675698 1.9675698 :EIG00101: 1.9687292 1.9910567 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421828 2.00000000 :BAN00039: 39 0.378344 0.439679 2.00000000 :BAN00040: 40 0.401629 0.441388 2.00000000 :BAN00041: 41 0.414026 0.458362 2.00000000 :BAN00042: 42 0.440630 0.494519 2.00000000 :BAN00043: 43 0.451408 0.527852 2.00000000 :BAN00044: 44 0.460407 0.546892 1.98154569 :BAN00045: 45 0.494547 0.557435 1.93389810 :BAN00046: 46 0.496599 0.557435 1.90546201 :BAN00047: 47 0.514694 0.657786 0.09563456 :BAN00048: 48 0.517979 0.681869 0.08345964 :BAN00049: 49 0.593578 0.754318 0.00000000 :BAN00050: 50 0.594044 0.754318 0.00000000 :BAN00051: 51 0.743836 0.835659 0.00000000 :BAN00052: 52 0.783574 0.836974 0.00000000 :BAN00053: 53 0.822402 0.842341 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.942352 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832426 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210240 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.493456 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826831612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242179969 Ry :2S 001: 2S -59.166117677 Ry :2PP001: 2P* -50.868344148 Ry :2P 001: 2P -49.950920542 Ry :3S 001: 3S -5.836045272 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.665 0.000 0.000 -582.665 :1S 002: 1S -860.072681590 Ry :2S 002: 2S -108.205053635 Ry :2PP002: 2P* -96.561615695 Ry :2P 002: 2P -93.874330399 Ry :3S 002: 3S -12.961888676 Ry :3PP002: 3P* -9.050847190 Ry :3P 002: 3P -8.681795967 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544989047 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.050 0.000 0.000 -765.050 :1S 004: 1S -2844.675377787 Ry :2S 004: 2S -451.659539245 Ry :2PP004: 2P* -425.873848882 Ry :2P 004: 2P -395.508495508 Ry :3S 004: 3S -95.664326107 Ry :3PP004: 3P* -84.798369946 Ry :3P 004: 3P -78.879880776 Ry :3DD004: 3D* -59.858052584 Ry :3D 004: 3D -58.591892676 Ry :4S 004: 4S -18.370179405 Ry :4PP004: 4P* -14.373369584 Ry :4P 004: 4P -13.115606268 Ry :4DD004: 4D* -6.567187194 Ry :4D 004: 4D -6.349071889 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865120 0.000000 14883.109224 14888.974344 :RTO002: 2 39.252776 0.000000 34991.570662 35030.823438 :RTO003: 3 15.200845 0.000000 304.050038 319.250883 :RTO004: 4 321.199610 0.000000 350518.816458 350840.016068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000564 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0003405 for atom 1 spin 1) 0.0001725 :BIG check (qbig,qrms,qtot) 0.113D-03 0.145D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10662 DISTAN 0.0001133 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002473 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 1.0211 Expected 0.1825 Next 0.1152 All 1.0489 :INFO : Bounds 0.897D-01 0.200D+00 0.868D+00 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 1.021 PRED 0.182 NEXT 0.115 :INFO : DMIXM and Projections 0.897D-01 0.115D+00 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.134D-03 ANGLE= 86.6 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.939D-03 ANGLE= 110.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.914 0.000 0.000 159.914 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 0.000 159.914 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 159.914000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.83485 *10**21 V / m**2 V20 TOT/SRF= 0.72300 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41742 0.00000 0.00000 -0.41742 0.00000 0.00000 0.00000 -0.41742 0.00000 0.00000 -0.41742 0.00000 0.00000 0.00000 0.83485 0.00000 0.00000 0.83485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.88616 *10**21 V / m**2 V20 TOT/SRF= -1.63346 -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 0.94308 0.00000 0.00000 0.94308 0.00000 0.00000 0.00000 0.94308 0.00000 0.00000 0.94308 0.00000 0.00000 0.00000 -1.88616 0.00000 0.00000 -1.88616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08005 *10**21 V / m**2 V20 TOT/SRF= 0.93535 -0.09371 V22 TOT/SRF= 0.00000 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 1.08005 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 = 0.90197E-01 :EFG004: EFG = 3.50592 *10**21 V / m**2 V20 TOT/SRF= 3.03622 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75296 0.00000 0.00000 -1.75296 0.00000 0.00000 0.00000 -1.75296 0.00000 0.00000 -1.75296 0.00000 0.00000 0.00000 3.50592 0.00000 0.00000 3.50592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.994 0.000 0.000 742.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.392 0.000 0.000 886.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551764E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551764E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214602E-02 :DEN : DENSITY INTEGRALS = -19163.470620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05142 -0.29113 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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: -3.3472083 -3.3472083 -3.3431055 -3.3431055 -3.3373704 :EIG00006: -3.3364990 -1.9687320 -1.9684896 -1.9679301 -1.9679301 :EIG00011: -1.9678728 -1.9678728 -1.9677382 -1.9677183 -1.9668969 :EIG00016: -1.9668512 -1.7310900 -1.7144224 -0.7939609 -0.6958412 :EIG00021: -0.5448712 -0.5448712 -0.5184903 -0.5098122 -0.5098122 :EIG00026: -0.4254364 -0.2545078 -0.1729585 0.2470201 0.2824727 :EIG00031: 0.2864895 0.3042617 0.3042617 0.3376353 0.3376353 :EIG00036: 0.3431043 0.3925255 0.4131476 0.4131476 0.4140345 :EIG00041: 0.4140345 0.4901305 0.5278378 0.5293071 0.5558897 :EIG00046: 0.5558897 0.5703516 0.6799559 0.7543192 0.7543192 :EIG00051: 0.7581876 0.7835787 0.8345299 0.8349202 0.8365414 :EIG00056: 0.8484175 0.8484175 0.8573907 0.8573907 0.8592286 :EIG00061: 0.8624672 0.8671345 0.8671345 0.8745092 0.8830607 :EIG00066: 0.8830607 0.9004880 0.9363118 0.9634413 0.9931867 :EIG00071: 1.0109870 1.0595158 1.0801053 1.0869593 1.0869593 :EIG00076: 1.1078299 1.1078299 1.1831174 1.2508745 1.2508745 :EIG00081: 1.2674814 1.3574018 1.4378422 1.4617388 1.4617388 :EIG00086: 1.5265087 1.5313367 1.5703237 1.5762779 1.5762779 :EIG00091: 1.6789115 1.6789115 1.6922232 1.7607786 1.8687685 :EIG00096: 1.9084248 1.9084248 1.9482583 1.9675716 1.9675716 :EIG00101: 1.9687316 1.9910579 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369651 0.421837 2.00000000 :BAN00039: 39 0.378345 0.439681 2.00000000 :BAN00040: 40 0.401637 0.441388 2.00000000 :BAN00041: 41 0.414034 0.458356 2.00000000 :BAN00042: 42 0.440628 0.494527 2.00000000 :BAN00043: 43 0.451411 0.527840 2.00000000 :BAN00044: 44 0.460407 0.546899 1.98153575 :BAN00045: 45 0.494541 0.557435 1.93389931 :BAN00046: 46 0.496599 0.557435 1.90543761 :BAN00047: 47 0.514687 0.657787 0.09564775 :BAN00048: 48 0.517977 0.681870 0.08347958 :BAN00049: 49 0.593575 0.754319 0.00000000 :BAN00050: 50 0.594041 0.754319 0.00000000 :BAN00051: 51 0.743838 0.835661 0.00000000 :BAN00052: 52 0.783579 0.836976 0.00000000 :BAN00053: 53 0.822406 0.842344 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.948817 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832186 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421279 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210274 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.494332 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826896954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242200155 Ry :2S 001: 2S -59.166127124 Ry :2PP001: 2P* -50.868354948 Ry :2P 001: 2P -49.950931224 Ry :3S 001: 3S -5.836045634 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.880 0.000 0.000 -582.880 :1S 002: 1S -860.072694928 Ry :2S 002: 2S -108.205066798 Ry :2PP002: 2P* -96.561628954 Ry :2P 002: 2P -93.874343646 Ry :3S 002: 3S -12.961898933 Ry :3PP002: 3P* -9.050857404 Ry :3P 002: 3P -8.681806114 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975641 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.038 0.000 0.000 -765.038 :1S 004: 1S -2844.675382701 Ry :2S 004: 2S -451.659543842 Ry :2PP004: 2P* -425.873853576 Ry :2P 004: 2P -395.508500170 Ry :3S 004: 3S -95.664329548 Ry :3PP004: 3P* -84.798373448 Ry :3P 004: 3P -78.879884203 Ry :3DD004: 3D* -59.858056202 Ry :3D 004: 3D -58.591896269 Ry :4S 004: 4S -18.370180314 Ry :4PP004: 4P* -14.373370354 Ry :4P 004: 4P -13.115606853 Ry :4DD004: 4D* -6.567187398 Ry :4D 004: 4D -6.349072031 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865140 0.000000 14883.109365 14888.974505 :RTO002: 2 39.252981 0.000000 34991.570759 35030.823740 :RTO003: 3 15.200834 0.000000 304.050033 319.250867 :RTO004: 4 321.199850 0.000000 350518.816323 350840.016173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001850 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000590 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0003072 for atom 1 spin 1) 0.0001570 :BIG check (qbig,qrms,qtot) 0.102D-03 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10667 DISTAN 0.0001165 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002586 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 1.0367 Expected 0.1152 Next 0.0851 All 1.0453 :INFO : Bounds 0.858D-01 0.200D+00 0.118D+01 0.858D-01 :DIRM : MEMORY 8/8 RESCALE 3.612 RED 1.037 PRED 0.115 NEXT 0.085 :INFO : DMIXM and Projections 0.858D-01 0.851D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.140D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.970D-03 |PRATT|= 0.940D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213450 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.114 0.000 0.000 160.114 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 0.000 160.114 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 160.114000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.83576 *10**21 V / m**2 V20 TOT/SRF= 0.72379 -0.03482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41788 0.00000 0.00000 -0.41788 0.00000 0.00000 0.00000 -0.41788 0.00000 0.00000 -0.41788 0.00000 0.00000 0.00000 0.83576 0.00000 0.00000 0.83576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.88188 *10**21 V / m**2 V20 TOT/SRF= -1.62975 -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 0.94094 0.00000 0.00000 0.94094 0.00000 0.00000 0.00000 0.94094 0.00000 0.00000 0.94094 0.00000 0.00000 0.00000 -1.88188 0.00000 0.00000 -1.88188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07988 *10**21 V / m**2 V20 TOT/SRF= 0.93520 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90194E-01 :EFG004: EFG = 3.50728 *10**21 V / m**2 V20 TOT/SRF= 3.03740 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75364 0.00000 0.00000 -1.75364 0.00000 0.00000 0.00000 -1.75364 0.00000 0.00000 -1.75364 0.00000 0.00000 0.00000 3.50728 0.00000 0.00000 3.50728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.736 0.000 0.000 742.736 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 886.424 0.000 0.000 886.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :DEN : DENSITY INTEGRALS = -19163.470293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83429 v5,v5c,v5x -1.05141 -0.29111 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -1.9750 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: -3.3471970 -3.3471970 -3.3430943 -3.3430943 -3.3373655 :EIG00006: -3.3364941 -1.9687174 -1.9684750 -1.9679167 -1.9679167 :EIG00011: -1.9678595 -1.9678595 -1.9677236 -1.9677036 -1.9668840 :EIG00016: -1.9668383 -1.7310987 -1.7144311 -0.7939672 -0.6958477 :EIG00021: -0.5448787 -0.5448787 -0.5184969 -0.5098196 -0.5098196 :EIG00026: -0.4254419 -0.2544976 -0.1729484 0.2470202 0.2824815 :EIG00031: 0.2864844 0.3042561 0.3042561 0.3376434 0.3376434 :EIG00036: 0.3431119 0.3925386 0.4131574 0.4131574 0.4140297 :EIG00041: 0.4140297 0.4901382 0.5278517 0.5293135 0.5558984 :EIG00046: 0.5558984 0.5703635 0.6799595 0.7543256 0.7543256 :EIG00051: 0.7581874 0.7835748 0.8345397 0.8349082 0.8365454 :EIG00056: 0.8484061 0.8484061 0.8573805 0.8573805 0.8592179 :EIG00061: 0.8624597 0.8671234 0.8671234 0.8744988 0.8830487 :EIG00066: 0.8830487 0.9004830 0.9363045 0.9634368 0.9931832 :EIG00071: 1.0109807 1.0595196 1.0801050 1.0869623 1.0869623 :EIG00076: 1.1078290 1.1078290 1.1831180 1.2508765 1.2508765 :EIG00081: 1.2674812 1.3574071 1.4378485 1.4617417 1.4617417 :EIG00086: 1.5265169 1.5313372 1.5703315 1.5762830 1.5762830 :EIG00091: 1.6789112 1.6789112 1.6922333 1.7607833 1.8687723 :EIG00096: 1.9084294 1.9084294 1.9482596 1.9675749 1.9675749 :EIG00101: 1.9687335 1.9910568 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369659 0.421832 2.00000000 :BAN00039: 39 0.378348 0.439690 2.00000000 :BAN00040: 40 0.401632 0.441397 2.00000000 :BAN00041: 41 0.414030 0.458367 2.00000000 :BAN00042: 42 0.440638 0.494535 2.00000000 :BAN00043: 43 0.451418 0.527854 2.00000000 :BAN00044: 44 0.460413 0.546905 1.98153880 :BAN00045: 45 0.494553 0.557444 1.93389725 :BAN00046: 46 0.496608 0.557444 1.90544604 :BAN00047: 47 0.514699 0.657794 0.09564370 :BAN00048: 48 0.517987 0.681874 0.08347421 :BAN00049: 49 0.593585 0.754326 0.00000000 :BAN00050: 50 0.594051 0.754326 0.00000000 :BAN00051: 51 0.743844 0.835652 0.00000000 :BAN00052: 52 0.783575 0.836965 0.00000000 :BAN00053: 53 0.822399 0.842333 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2970 1.2731 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1208 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.947057 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832427 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210210 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499048 :PCS004: PARTIAL 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 3.3657 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.494453 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826445212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242213898 Ry :2S 001: 2S -59.166130762 Ry :2PP001: 2P* -50.868359955 Ry :2P 001: 2P -49.950936108 Ry :3S 001: 3S -5.836036769 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.705 0.000 0.000 -582.705 :1S 002: 1S -860.072673197 Ry :2S 002: 2S -108.205047149 Ry :2PP002: 2P* -96.561608901 Ry :2P 002: 2P -93.874323647 Ry :3S 002: 3S -12.961884823 Ry :3PP002: 3P* -9.050843344 Ry :3P 002: 3P -8.681792158 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544978097 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.048 0.000 0.000 -765.048 :1S 004: 1S -2844.675394565 Ry :2S 004: 2S -451.659557083 Ry :2PP004: 2P* -425.873866562 Ry :2P 004: 2P -395.508513249 Ry :3S 004: 3S -95.664344535 Ry :3PP004: 3P* -84.798388353 Ry :3P 004: 3P -78.879899175 Ry :3DD004: 3D* -59.858070982 Ry :3D 004: 3D -58.591911076 Ry :4S 004: 4S -18.370195108 Ry :4PP004: 4P* -14.373385010 Ry :4P 004: 4P -13.115621363 Ry :4DD004: 4D* -6.567201516 Ry :4D 004: 4D -6.349086093 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865093 0.000000 14883.109626 14888.974720 :RTO002: 2 39.252876 0.000000 34991.570600 35030.823477 :RTO003: 3 15.200834 0.000000 304.050025 319.250859 :RTO004: 4 321.200334 0.000000 350518.816064 350840.016398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212848 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213450 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000453 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0002870 for atom 1 spin 1) 0.0001392 :BIG check (qbig,qrms,qtot) 0.957D-04 0.121D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10668 DISTAN 0.0001034 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002368 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9019 Expected 0.0851 Next 0.0859 All 0.9150 :INFO : Bounds 0.938D-01 0.200D+00 0.116D+01 0.938D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 0.902 PRED 0.085 NEXT 0.086 :INFO : DMIXM and Projections 0.938D-01 0.859D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.150D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.943D-03 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478837 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.031 0.000 0.000 160.031 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 0.000 160.031 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 160.031000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.83863 *10**21 V / m**2 V20 TOT/SRF= 0.72627 -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 -0.41931 0.00000 0.00000 -0.41931 0.00000 0.00000 0.00000 -0.41931 0.00000 0.00000 -0.41931 0.00000 0.00000 0.00000 0.83863 0.00000 0.00000 0.83863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87661 *10**21 V / m**2 V20 TOT/SRF= -1.62520 -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 0.93831 0.00000 0.00000 0.93831 0.00000 0.00000 0.00000 0.93831 0.00000 0.00000 0.93831 0.00000 0.00000 0.00000 -1.87661 0.00000 0.00000 -1.87661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.07987 *10**21 V / m**2 V20 TOT/SRF= 0.93520 -0.09371 V22 TOT/SRF= 0.00000 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 1.07987 0.00000 0.00000 1.07987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90190E-01 :EFG004: EFG = 3.50799 *10**21 V / m**2 V20 TOT/SRF= 3.03800 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75399 0.00000 0.00000 -1.75399 0.00000 0.00000 0.00000 -1.75399 0.00000 0.00000 -1.75399 0.00000 0.00000 0.00000 3.50799 0.00000 0.00000 3.50799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.419 0.000 0.000 742.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.359 0.000 0.000 886.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654200E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654200E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214622E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214622E-02 :DEN : DENSITY INTEGRALS = -19163.470991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05140 -0.29109 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -1.9750 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: -3.3471831 -3.3471831 -3.3430804 -3.3430804 -3.3373655 :EIG00006: -3.3364941 -1.9687042 -1.9684618 -1.9679048 -1.9679048 :EIG00011: -1.9678475 -1.9678475 -1.9677103 -1.9676904 -1.9668726 :EIG00016: -1.9668269 -1.7311037 -1.7144361 -0.7939727 -0.6958536 :EIG00021: -0.5448836 -0.5448836 -0.5185010 -0.5098244 -0.5098244 :EIG00026: -0.4254454 -0.2544884 -0.1729402 0.2470201 0.2824881 :EIG00031: 0.2864789 0.3042512 0.3042512 0.3376494 0.3376494 :EIG00036: 0.3431202 0.3925538 0.4131654 0.4131654 0.4140254 :EIG00041: 0.4140254 0.4901419 0.5278692 0.5293161 0.5559054 :EIG00046: 0.5559054 0.5703783 0.6799616 0.7543299 0.7543299 :EIG00051: 0.7581867 0.7835723 0.8345510 0.8349023 0.8365489 :EIG00056: 0.8484008 0.8484008 0.8573758 0.8573758 0.8592129 :EIG00061: 0.8624566 0.8671184 0.8671184 0.8744940 0.8830433 :EIG00066: 0.8830433 0.9004787 0.9363019 0.9634338 0.9931813 :EIG00071: 1.0109761 1.0595226 1.0801035 1.0869652 1.0869652 :EIG00076: 1.1078289 1.1078289 1.1831175 1.2508781 1.2508781 :EIG00081: 1.2674802 1.3574120 1.4378524 1.4617441 1.4617441 :EIG00086: 1.5265242 1.5313365 1.5703373 1.5762870 1.5762870 :EIG00091: 1.6789102 1.6789102 1.6922430 1.7607859 1.8687751 :EIG00096: 1.9084325 1.9084325 1.9482590 1.9675768 1.9675768 :EIG00101: 1.9687348 1.9910570 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369666 0.421828 2.00000000 :BAN00039: 39 0.378351 0.439696 2.00000000 :BAN00040: 40 0.401628 0.441405 2.00000000 :BAN00041: 41 0.414025 0.458379 2.00000000 :BAN00042: 42 0.440646 0.494539 2.00000000 :BAN00043: 43 0.451423 0.527872 2.00000000 :BAN00044: 44 0.460417 0.546907 1.98154502 :BAN00045: 45 0.494566 0.557451 1.93389527 :BAN00046: 46 0.496616 0.557451 1.90546301 :BAN00047: 47 0.514711 0.657800 0.09563477 :BAN00048: 48 0.517996 0.681878 0.08346193 :BAN00049: 49 0.593596 0.754330 0.00000000 :BAN00050: 50 0.594062 0.754330 0.00000000 :BAN00051: 51 0.743847 0.835647 0.00000000 :BAN00052: 52 0.783572 0.836959 0.00000000 :BAN00053: 53 0.822396 0.842328 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1931 0.0261 2.1184 4.3053 0.0000 1.2970 1.2730 1.1702 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3075 0.3809 0.3615 0.3957 6.1208 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.942918 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5903 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832811 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210164 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 1.6796 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.494309 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826002913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242217320 Ry :2S 001: 2S -59.166128247 Ry :2PP001: 2P* -50.868358236 Ry :2P 001: 2P -49.950934318 Ry :3S 001: 3S -5.836027660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.507 0.000 0.000 -582.507 :1S 002: 1S -860.072653638 Ry :2S 002: 2S -108.205029141 Ry :2PP002: 2P* -96.561590565 Ry :2P 002: 2P -93.874305354 Ry :3S 002: 3S -12.961872111 Ry :3PP002: 3P* -9.050830692 Ry :3P 002: 3P -8.681779612 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544981044 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.985 0.000 0.000 -764.985 :1S 004: 1S -2844.675395352 Ry :2S 004: 2S -451.659559013 Ry :2PP004: 2P* -425.873868269 Ry :2P 004: 2P -395.508515037 Ry :3S 004: 3S -95.664348249 Ry :3PP004: 3P* -84.798391975 Ry :3P 004: 3P -78.879902888 Ry :3DD004: 3D* -59.858074461 Ry :3D 004: 3D -58.591914587 Ry :4S 004: 4S -18.370200416 Ry :4PP004: 4P* -14.373390329 Ry :4P 004: 4P -13.115626718 Ry :4DD004: 4D* -6.567206898 Ry :4D 004: 4D -6.349091484 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865051 0.000000 14883.109783 14888.974834 :RTO002: 2 39.252754 0.000000 34991.570448 35030.823202 :RTO003: 3 15.200833 0.000000 304.050020 319.250853 :RTO004: 4 321.200482 0.000000 350518.815734 350840.016216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212918 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000357 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000351 :DIS : CHARGE DISTANCE ( 0.0002620 for atom 1 spin 1) 0.0001251 :BIG check (qbig,qrms,qtot) 0.873D-04 0.111D-03 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10669 DISTAN 0.0000871 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002063 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.8571 Expected 0.0859 Next 0.1859 All 0.8704 :INFO : Bounds 0.108D+00 0.200D+00 0.538D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.592 RED 0.857 PRED 0.086 NEXT 0.186 :INFO : DMIXM and Projections 0.108D+00 0.186D+00 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.167D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.746D-02 |PRATT|= 0.947D-03 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213167 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.912 0.000 0.000 159.912 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 0.000 159.912 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 159.912000000 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 -------- --------- :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 = 0.55096E+00 :EFG001: EFG = 0.85760 *10**21 V / m**2 V20 TOT/SRF= 0.74271 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42880 0.00000 0.00000 -0.42880 0.00000 0.00000 0.00000 -0.42880 0.00000 0.00000 -0.42880 0.00000 0.00000 0.00000 0.85760 0.00000 0.00000 0.85760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84986 *10**21 V / m**2 V20 TOT/SRF= -1.60202 -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 0.92493 0.00000 0.00000 0.92493 0.00000 0.00000 0.00000 0.92493 0.00000 0.00000 0.92493 0.00000 0.00000 0.00000 -1.84986 0.00000 0.00000 -1.84986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07965 *10**21 V / m**2 V20 TOT/SRF= 0.93500 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90183E-01 :EFG004: EFG = 3.50834 *10**21 V / m**2 V20 TOT/SRF= 3.03831 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75417 0.00000 0.00000 -1.75417 0.00000 0.00000 0.00000 -1.75417 0.00000 0.00000 -1.75417 0.00000 0.00000 0.00000 3.50834 0.00000 0.00000 3.50834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.029 0.000 0.000 741.029 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 885.505 0.000 0.000 885.505 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560165E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654260E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214696E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214696E-02 :DEN : DENSITY INTEGRALS = -19163.477531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05131 -0.29095 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470956 -3.3470956 -3.3429928 -3.3429928 -3.3373633 :EIG00006: -3.3364919 -1.9686734 -1.9684311 -1.9678797 -1.9678797 :EIG00011: -1.9678224 -1.9678224 -1.9676794 -1.9676595 -1.9668500 :EIG00016: -1.9668044 -1.7311057 -1.7144378 -0.7939834 -0.6958668 :EIG00021: -0.5448881 -0.5448881 -0.5185021 -0.5098284 -0.5098284 :EIG00026: -0.4254465 -0.2544561 -0.1729170 0.2470282 0.2825120 :EIG00031: 0.2864664 0.3042416 0.3042416 0.3376753 0.3376753 :EIG00036: 0.3431673 0.3926382 0.4131967 0.4131967 0.4140191 :EIG00041: 0.4140191 0.4901599 0.5279735 0.5293278 0.5559393 :EIG00046: 0.5559393 0.5704667 0.6799704 0.7543464 0.7543464 :EIG00051: 0.7581909 0.7835728 0.8346113 0.8349047 0.8365647 :EIG00056: 0.8484046 0.8484046 0.8573803 0.8573803 0.8592161 :EIG00061: 0.8624638 0.8671242 0.8671242 0.8744987 0.8830479 :EIG00066: 0.8830479 0.9004709 0.9363121 0.9634329 0.9931844 :EIG00071: 1.0109692 1.0595403 1.0800993 1.0869821 1.0869821 :EIG00076: 1.1078370 1.1078370 1.1831191 1.2508875 1.2508875 :EIG00081: 1.2674798 1.3574372 1.4378640 1.4617585 1.4617585 :EIG00086: 1.5265534 1.5313368 1.5703524 1.5763066 1.5763066 :EIG00091: 1.6789101 1.6789101 1.6922862 1.7607990 1.8687879 :EIG00096: 1.9084459 1.9084459 1.9482596 1.9675848 1.9675848 :EIG00101: 1.9687454 1.9910697 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369701 0.421822 2.00000000 :BAN00039: 39 0.378376 0.439731 2.00000000 :BAN00040: 40 0.401622 0.441442 2.00000000 :BAN00041: 41 0.414019 0.458443 2.00000000 :BAN00042: 42 0.440691 0.494557 2.00000000 :BAN00043: 43 0.451448 0.527976 2.00000000 :BAN00044: 44 0.460437 0.546917 1.98158066 :BAN00045: 45 0.494595 0.557484 1.93388345 :BAN00046: 46 0.496662 0.557484 1.90556490 :BAN00047: 47 0.514781 0.657827 0.09557987 :BAN00048: 48 0.518046 0.681893 0.08339112 :BAN00049: 49 0.593657 0.754346 0.00000000 :BAN00050: 50 0.594122 0.754346 0.00000000 :BAN00051: 51 0.743862 0.835651 0.00000000 :BAN00052: 52 0.783573 0.836962 0.00000000 :BAN00053: 53 0.822401 0.842331 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04060 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4237 6.1928 0.0261 2.1184 4.3053 0.0000 1.2971 1.2726 1.1700 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3809 0.3615 0.3957 6.1205 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917266 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5400 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5904 0.3957 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.835431 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210087 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.493472 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.823850109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1356608524 = 26.1693972442 sum_i Sigma_oo(i)*n(i)/2= 81.8914466256 *n/2= 81.8951650924 :EORB -0.699634280198 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242192377 Ry :2S 001: 2S -59.166080560 Ry :2PP001: 2P* -50.868313335 Ry :2P 001: 2P -49.950889171 Ry :3S 001: 3S -5.835968127 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.638 0.000 0.000 -581.638 :1S 002: 1S -860.072608426 Ry :2S 002: 2S -108.204986060 Ry :2PP002: 2P* -96.561546837 Ry :2P 002: 2P -93.874261713 Ry :3S 002: 3S -12.961844326 Ry :3PP002: 3P* -9.050803109 Ry :3P 002: 3P -8.681752361 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544984061 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.249 0.000 0.000 -764.249 :1S 004: 1S -2844.675355961 Ry :2S 004: 2S -451.659524707 Ry :2PP004: 2P* -425.873832961 Ry :2P 004: 2P -395.508480090 Ry :3S 004: 3S -95.664322712 Ry :3PP004: 3P* -84.798365978 Ry :3P 004: 3P -78.879877398 Ry :3DD004: 3D* -59.858047720 Ry :3D 004: 3D -58.591888015 Ry :4S 004: 4S -18.370187497 Ry :4PP004: 4P* -14.373377865 Ry :4P 004: 4P -13.115614925 Ry :4DD004: 4D* -6.567196397 Ry :4D 004: 4D -6.349081205 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864835 0.000000 14883.110157 14888.974992 :RTO002: 2 39.252594 0.000000 34991.570036 35030.822630 :RTO003: 3 15.200837 0.000000 304.050003 319.250839 :RTO004: 4 321.200249 0.000000 350518.813753 350840.014002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213237 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213167 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000564 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0000566 for atom 1 spin 1) 0.0000434 :BIG check (qbig,qrms,qtot) 0.189D-04 0.321D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10701 DISTAN 0.0000557 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000232 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.4587 Expected 0.1859 Next 0.9325 All 0.1473 :INFO : Bounds 0.215D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.459 PRED 0.186 NEXT 0.933 :INFO : DMIXM and Projections 0.107D+00 0.933D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.907D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.278D-03 |PRATT|= 0.138D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478784 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.391 0.000 0.000 159.391 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.256 0.000 0.000 121.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.391 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.256 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.256000000 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 = 0.55096E+00 :EFG001: EFG = 0.85856 *10**21 V / m**2 V20 TOT/SRF= 0.74354 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42928 0.00000 0.00000 -0.42928 0.00000 0.00000 0.00000 -0.42928 0.00000 0.00000 -0.42928 0.00000 0.00000 0.00000 0.85856 0.00000 0.00000 0.85856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85347 *10**21 V / m**2 V20 TOT/SRF= -1.60515 -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 0.92673 0.00000 0.00000 0.92673 0.00000 0.00000 0.00000 0.92673 0.00000 0.00000 0.92673 0.00000 0.00000 0.00000 -1.85347 0.00000 0.00000 -1.85347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07985 *10**21 V / m**2 V20 TOT/SRF= 0.93518 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90183E-01 :EFG004: EFG = 3.50796 *10**21 V / m**2 V20 TOT/SRF= 3.03798 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75398 0.00000 0.00000 -1.75398 0.00000 0.00000 0.00000 -1.75398 0.00000 0.00000 -1.75398 0.00000 0.00000 0.00000 3.50796 0.00000 0.00000 3.50796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.052 0.000 0.000 741.052 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 885.447 0.000 0.000 885.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559747E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214707E-02 :DEN : DENSITY INTEGRALS = -19163.477292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83429 v5,v5c,v5x -1.05131 -0.29095 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470999 -3.3470999 -3.3429971 -3.3429971 -3.3373699 :EIG00006: -3.3364986 -1.9686847 -1.9684423 -1.9678899 -1.9678899 :EIG00011: -1.9678326 -1.9678326 -1.9676906 -1.9676707 -1.9668598 :EIG00016: -1.9668141 -1.7311016 -1.7144337 -0.7939806 -0.6958638 :EIG00021: -0.5448852 -0.5448852 -0.5184991 -0.5098255 -0.5098255 :EIG00026: -0.4254440 -0.2544610 -0.1729234 0.2470280 0.2825075 :EIG00031: 0.2864680 0.3042440 0.3042440 0.3376710 0.3376710 :EIG00036: 0.3431655 0.3926351 0.4131917 0.4131917 0.4140213 :EIG00041: 0.4140213 0.4901548 0.5279703 0.5293229 0.5559349 :EIG00046: 0.5559349 0.5704634 0.6799678 0.7543409 0.7543409 :EIG00051: 0.7581899 0.7835742 0.8346076 0.8349111 0.8365626 :EIG00056: 0.8484106 0.8484106 0.8573858 0.8573858 0.8592216 :EIG00061: 0.8624678 0.8671304 0.8671304 0.8745043 0.8830544 :EIG00066: 0.8830544 0.9004719 0.9363164 0.9634343 0.9931859 :EIG00071: 1.0109710 1.0595392 1.0800987 1.0869810 1.0869810 :EIG00076: 1.1078374 1.1078374 1.1831178 1.2508859 1.2508859 :EIG00081: 1.2674792 1.3574353 1.4378603 1.4617572 1.4617572 :EIG00086: 1.5265490 1.5313350 1.5703479 1.5763048 1.5763048 :EIG00091: 1.6789091 1.6789091 1.6922829 1.7607967 1.8687859 :EIG00096: 1.9084436 1.9084436 1.9482582 1.9675823 1.9675823 :EIG00101: 1.9687441 1.9910702 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369698 0.421824 2.00000000 :BAN00039: 39 0.378376 0.439726 2.00000000 :BAN00040: 40 0.401625 0.441439 2.00000000 :BAN00041: 41 0.414021 0.458440 2.00000000 :BAN00042: 42 0.440687 0.494552 2.00000000 :BAN00043: 43 0.451443 0.527973 2.00000000 :BAN00044: 44 0.460433 0.546912 1.98158287 :BAN00045: 45 0.494592 0.557480 1.93388667 :BAN00046: 46 0.496658 0.557480 1.90557177 :BAN00047: 47 0.514777 0.657822 0.09558135 :BAN00048: 48 0.518042 0.681890 0.08339066 :BAN00049: 49 0.593652 0.754341 0.00000000 :BAN00050: 50 0.594118 0.754341 0.00000000 :BAN00051: 51 0.743857 0.835656 0.00000000 :BAN00052: 52 0.783574 0.836968 0.00000000 :BAN00053: 53 0.822404 0.842337 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1904 0.0261 2.1186 4.3053 0.0000 1.2963 1.2746 1.1683 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1181 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.958219 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5911 0.3958 0.0566 0.4684 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.803670 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421457 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213521 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499381 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516828 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.821885596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242208998 Ry :2S 001: 2S -59.166094038 Ry :2PP001: 2P* -50.868327312 Ry :2P 001: 2P -49.950903102 Ry :3S 001: 3S -5.835973503 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.648 0.000 0.000 -581.648 :1S 002: 1S -860.072622861 Ry :2S 002: 2S -108.204999402 Ry :2PP002: 2P* -96.561560386 Ry :2P 002: 2P -93.874275235 Ry :3S 002: 3S -12.961855002 Ry :3PP002: 3P* -9.050813765 Ry :3P 002: 3P -8.681762966 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544981805 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.206 0.000 0.000 -764.206 :1S 004: 1S -2844.675347979 Ry :2S 004: 2S -451.659516015 Ry :2PP004: 2P* -425.873824405 Ry :2P 004: 2P -395.508471485 Ry :3S 004: 3S -95.664313164 Ry :3PP004: 3P* -84.798356468 Ry :3P 004: 3P -78.879867863 Ry :3DD004: 3D* -59.858038266 Ry :3D 004: 3D -58.591878550 Ry :4S 004: 4S -18.370178639 Ry :4PP004: 4P* -14.373369114 Ry :4P 004: 4P -13.115606296 Ry :4DD004: 4D* -6.567188082 Ry :4D 004: 4D -6.349072937 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865911 0.000000 14883.110330 14888.976241 :RTO002: 2 39.252270 0.000000 34991.570106 35030.822376 :RTO003: 3 15.200873 0.000000 304.050006 319.250879 :RTO004: 4 321.199782 0.000000 350518.813905 350840.013687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4187789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001007 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002332 :DIS : CHARGE DISTANCE ( 0.0015144 for atom 1 spin 1) 0.0005988 :BIG check (qbig,qrms,qtot) 0.505D-03 0.576D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10691 DISTAN 0.0001742 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003927 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 12.1671 Expected 0.9325 Next 0.0746 All 12.8296 :INFO : Bounds 0.536D-01 0.200D+00 0.134D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 12.167 PRED 0.933 NEXT 0.075 :INFO : DMIXM and Projections 0.536D-01 0.746D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.145D-03 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.894D-03 ANGLE= 77.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965491 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.404 0.000 0.000 159.404 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.241 0.000 0.000 121.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.404 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.241000000 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 = 0.55097E+00 :EFG001: EFG = 0.85876 *10**21 V / m**2 V20 TOT/SRF= 0.74371 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42938 0.00000 0.00000 -0.42938 0.00000 0.00000 0.00000 -0.42938 0.00000 0.00000 -0.42938 0.00000 0.00000 0.00000 0.85876 0.00000 0.00000 0.85876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85115 *10**21 V / m**2 V20 TOT/SRF= -1.60314 -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 0.92557 0.00000 0.00000 0.92557 0.00000 0.00000 0.00000 0.92557 0.00000 0.00000 0.92557 0.00000 0.00000 0.00000 -1.85115 0.00000 0.00000 -1.85115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07975 *10**21 V / m**2 V20 TOT/SRF= 0.93509 -0.09370 V22 TOT/SRF= 0.00000 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 1.07975 0.00000 0.00000 1.07975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90183E-01 :EFG004: EFG = 3.50804 *10**21 V / m**2 V20 TOT/SRF= 3.03805 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75402 0.00000 0.00000 -1.75402 0.00000 0.00000 0.00000 -1.75402 0.00000 0.00000 -1.75402 0.00000 0.00000 0.00000 3.50804 0.00000 0.00000 3.50804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.966 0.000 0.000 740.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.465 0.000 0.000 885.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214697E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214697E-02 :DEN : DENSITY INTEGRALS = -19163.477399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83430 v5,v5c,v5x -1.05131 -0.29094 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470992 -3.3470992 -3.3429964 -3.3429964 -3.3373706 :EIG00006: -3.3364992 -1.9686774 -1.9684351 -1.9678833 -1.9678833 :EIG00011: -1.9678260 -1.9678260 -1.9676834 -1.9676635 -1.9668534 :EIG00016: -1.9668078 -1.7311038 -1.7144359 -0.7939821 -0.6958653 :EIG00021: -0.5448869 -0.5448869 -0.5185007 -0.5098272 -0.5098272 :EIG00026: -0.4254452 -0.2544575 -0.1729194 0.2470281 0.2825095 :EIG00031: 0.2864669 0.3042427 0.3042427 0.3376725 0.3376725 :EIG00036: 0.3431666 0.3926366 0.4131942 0.4131942 0.4140200 :EIG00041: 0.4140200 0.4901551 0.5279714 0.5293233 0.5559359 :EIG00046: 0.5559359 0.5704643 0.6799690 0.7543428 0.7543428 :EIG00051: 0.7581897 0.7835733 0.8346096 0.8349080 0.8365640 :EIG00056: 0.8484076 0.8484076 0.8573831 0.8573831 0.8592189 :EIG00061: 0.8624659 0.8671274 0.8671274 0.8745016 0.8830513 :EIG00066: 0.8830513 0.9004709 0.9363143 0.9634334 0.9931851 :EIG00071: 1.0109697 1.0595397 1.0800987 1.0869818 1.0869818 :EIG00076: 1.1078373 1.1078373 1.1831180 1.2508867 1.2508867 :EIG00081: 1.2674793 1.3574364 1.4378620 1.4617580 1.4617580 :EIG00086: 1.5265514 1.5313356 1.5703507 1.5763057 1.5763057 :EIG00091: 1.6789094 1.6789094 1.6922854 1.7607975 1.8687870 :EIG00096: 1.9084448 1.9084448 1.9482583 1.9675835 1.9675835 :EIG00101: 1.9687448 1.9910698 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369699 0.421823 2.00000000 :BAN00039: 39 0.378376 0.439727 2.00000000 :BAN00040: 40 0.401624 0.441439 2.00000000 :BAN00041: 41 0.414020 0.458441 2.00000000 :BAN00042: 42 0.440688 0.494552 2.00000000 :BAN00043: 43 0.451444 0.527974 2.00000000 :BAN00044: 44 0.460435 0.546913 1.98158144 :BAN00045: 45 0.494592 0.557481 1.93388287 :BAN00046: 46 0.496659 0.557481 1.90556615 :BAN00047: 47 0.514779 0.657824 0.09557671 :BAN00048: 48 0.518043 0.681891 0.08338583 :BAN00049: 49 0.593653 0.754343 0.00000000 :BAN00050: 50 0.594118 0.754343 0.00000000 :BAN00051: 51 0.743859 0.835654 0.00000000 :BAN00052: 52 0.783573 0.836965 0.00000000 :BAN00053: 53 0.822402 0.842334 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1904 0.0261 2.1186 4.3053 0.0000 1.2963 1.2746 1.1683 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3617 0.3961 6.1181 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.957884 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.803722 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421458 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213509 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499385 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516876 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.821744788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242207765 Ry :2S 001: 2S -59.166093106 Ry :2PP001: 2P* -50.868326332 Ry :2P 001: 2P -49.950902127 Ry :3S 001: 3S -5.835973310 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.602 0.000 0.000 -581.602 :1S 002: 1S -860.072613420 Ry :2S 002: 2S -108.204990659 Ry :2PP002: 2P* -96.561551511 Ry :2P 002: 2P -93.874266377 Ry :3S 002: 3S -12.961848062 Ry :3PP002: 3P* -9.050806843 Ry :3P 002: 3P -8.681756079 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982228 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.219 0.000 0.000 -764.219 :1S 004: 1S -2844.675351026 Ry :2S 004: 2S -451.659519484 Ry :2PP004: 2P* -425.873827791 Ry :2P 004: 2P -395.508474900 Ry :3S 004: 3S -95.664317197 Ry :3PP004: 3P* -84.798360474 Ry :3P 004: 3P -78.879871890 Ry :3DD004: 3D* -59.858042233 Ry :3D 004: 3D -58.591882525 Ry :4S 004: 4S -18.370182588 Ry :4PP004: 4P* -14.373373026 Ry :4P 004: 4P -13.115610168 Ry :4DD004: 4D* -6.567191845 Ry :4D 004: 4D -6.349076684 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865920 0.000000 14883.110320 14888.976240 :RTO002: 2 39.252185 0.000000 34991.570057 35030.822242 :RTO003: 3 15.200872 0.000000 304.050004 319.250876 :RTO004: 4 321.199913 0.000000 350518.813789 350840.013702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4187660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965491 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001026 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002407 :DIS : CHARGE DISTANCE ( 0.0014993 for atom 1 spin 1) 0.0005943 :BIG check (qbig,qrms,qtot) 0.500D-03 0.570D-03 0.594D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10699 DISTAN 0.0001711 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003891 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9866 Expected 0.0746 Next 0.0400 All 0.9907 :INFO : Bounds 0.541D-01 0.200D+00 0.250D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.987 PRED 0.075 NEXT 0.040 :INFO : DMIXM and Projections 0.541D-01 0.400D-01 :DIRP : |BROYD|= 0.672D-03 |PRATT|= 0.145D-03 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.925D-03 |PRATT|= 0.895D-03 ANGLE= 104.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263290 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.364 0.000 0.000 159.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.246 0.000 0.000 121.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.246000000 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 = 0.55096E+00 :EFG001: EFG = 0.85684 *10**21 V / m**2 V20 TOT/SRF= 0.74204 -0.03464 V22 TOT/SRF= 0.00000 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 = 0.34432E+00 :EFG002: EFG = -1.86525 *10**21 V / m**2 V20 TOT/SRF= -1.61535 -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 0.93262 0.00000 0.00000 0.93262 0.00000 0.00000 0.00000 0.93262 0.00000 0.00000 0.93262 0.00000 0.00000 0.00000 -1.86525 0.00000 0.00000 -1.86525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08033 *10**21 V / m**2 V20 TOT/SRF= 0.93559 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 1.08033 0.00000 0.00000 1.08033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90182E-01 :EFG004: EFG = 3.50787 *10**21 V / m**2 V20 TOT/SRF= 3.03790 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75394 0.00000 0.00000 -1.75394 0.00000 0.00000 0.00000 -1.75394 0.00000 0.00000 -1.75394 0.00000 0.00000 0.00000 3.50787 0.00000 0.00000 3.50787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.401 0.000 0.000 741.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.528 0.000 0.000 885.528 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4007185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4007185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654142E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214770E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214770E-02 :DEN : DENSITY INTEGRALS = -19163.476085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83429 v5,v5c,v5x -1.05130 -0.29095 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470963 -3.3470963 -3.3429934 -3.3429934 -3.3373574 :EIG00006: -3.3364861 -1.9687142 -1.9684718 -1.9679162 -1.9679162 :EIG00011: -1.9678589 -1.9678589 -1.9677200 -1.9677000 -1.9668850 :EIG00016: -1.9668393 -1.7310982 -1.7144303 -0.7939799 -0.6958642 :EIG00021: -0.5448830 -0.5448830 -0.5184968 -0.5098234 -0.5098234 :EIG00026: -0.4254435 -0.2544737 -0.1729380 0.2470253 0.2825026 :EIG00031: 0.2864667 0.3042440 0.3042440 0.3376689 0.3376689 :EIG00036: 0.3431626 0.3926349 0.4131854 0.4131854 0.4140219 :EIG00041: 0.4140219 0.4901615 0.5279712 0.5293273 0.5559365 :EIG00046: 0.5559365 0.5704659 0.6799629 0.7543366 0.7543366 :EIG00051: 0.7581901 0.7835746 0.8346018 0.8349165 0.8365566 :EIG00056: 0.8484154 0.8484154 0.8573900 0.8573900 0.8592260 :EIG00061: 0.8624702 0.8671356 0.8671356 0.8745088 0.8830597 :EIG00066: 0.8830597 0.9004718 0.9363201 0.9634344 0.9931863 :EIG00071: 1.0109718 1.0595379 1.0800973 1.0869771 1.0869771 :EIG00076: 1.1078354 1.1078354 1.1831157 1.2508811 1.2508811 :EIG00081: 1.2674773 1.3574312 1.4378550 1.4617534 1.4617534 :EIG00086: 1.5265415 1.5313307 1.5703384 1.5763025 1.5763025 :EIG00091: 1.6789054 1.6789054 1.6922744 1.7607940 1.8687815 :EIG00096: 1.9084391 1.9084391 1.9482569 1.9675773 1.9675773 :EIG00101: 1.9687399 1.9910694 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369694 0.421823 2.00000000 :BAN00039: 39 0.378374 0.439730 2.00000000 :BAN00040: 40 0.401624 0.441442 2.00000000 :BAN00041: 41 0.414022 0.458442 2.00000000 :BAN00042: 42 0.440690 0.494559 2.00000000 :BAN00043: 43 0.451445 0.527974 2.00000000 :BAN00044: 44 0.460428 0.546915 1.98157572 :BAN00045: 45 0.494594 0.557481 1.93387519 :BAN00046: 46 0.496662 0.557481 1.90555540 :BAN00047: 47 0.514776 0.657820 0.09558680 :BAN00048: 48 0.518045 0.681885 0.08340365 :BAN00049: 49 0.593656 0.754337 0.00000000 :BAN00050: 50 0.594121 0.754337 0.00000000 :BAN00051: 51 0.743854 0.835660 0.00000000 :BAN00052: 52 0.783575 0.836973 0.00000000 :BAN00053: 53 0.822406 0.842341 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1903 0.0261 2.1186 4.3053 0.0000 1.2963 1.2746 1.1683 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1180 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.960869 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5911 0.3958 0.0566 0.4684 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.803523 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421464 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213527 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499374 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516598 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.822404103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242208930 Ry :2S 001: 2S -59.166091761 Ry :2PP001: 2P* -50.868325369 Ry :2P 001: 2P -49.950901128 Ry :3S 001: 3S -5.835966710 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.825 0.000 0.000 -581.825 :1S 002: 1S -860.072661480 Ry :2S 002: 2S -108.205035166 Ry :2PP002: 2P* -96.561596701 Ry :2P 002: 2P -93.874311477 Ry :3S 002: 3S -12.961882996 Ry :3PP002: 3P* -9.050841675 Ry :3P 002: 3P -8.681790717 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544988358 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.275 0.000 0.000 -764.275 :1S 004: 1S -2844.675347413 Ry :2S 004: 2S -451.659513370 Ry :2PP004: 2P* -425.873822173 Ry :2P 004: 2P -395.508469105 Ry :3S 004: 3S -95.664307448 Ry :3PP004: 3P* -84.798350898 Ry :3P 004: 3P -78.879862161 Ry :3DD004: 3D* -59.858032931 Ry :3D 004: 3D -58.591873165 Ry :4S 004: 4S -18.370171595 Ry :4PP004: 4P* -14.373362123 Ry :4P 004: 4P -13.115599337 Ry :4DD004: 4D* -6.567181293 Ry :4D 004: 4D -6.349066167 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865840 0.000000 14883.110389 14888.976229 :RTO002: 2 39.252619 0.000000 34991.570313 35030.822932 :RTO003: 3 15.200887 0.000000 304.050016 319.250903 :RTO004: 4 321.199450 0.000000 350518.814664 350840.014114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4188703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214642 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263290 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002121 :DIS : CHARGE DISTANCE ( 0.0016189 for atom 1 spin 1) 0.0006364 :BIG check (qbig,qrms,qtot) 0.540D-03 0.617D-03 0.636D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10648 DISTAN 0.0001936 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004184 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.1038 Expected 0.0400 Next 0.0304 All 1.0769 :INFO : Bounds 0.503D-01 0.200D+00 0.329D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 1.104 PRED 0.040 NEXT 0.030 :INFO : DMIXM and Projections 0.503D-01 0.304D-01 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.152D-03 ANGLE= 119.6 DEGREES :DIRB : |BROYD|= 0.311D-03 |PRATT|= 0.895D-03 ANGLE= 114.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263265 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.576 0.000 0.000 159.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.253 0.000 0.000 121.253 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.253 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.253000000 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 = 0.55097E+00 :EFG001: EFG = 0.85582 *10**21 V / m**2 V20 TOT/SRF= 0.74116 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42791 0.00000 0.00000 -0.42791 0.00000 0.00000 0.00000 -0.42791 0.00000 0.00000 -0.42791 0.00000 0.00000 0.00000 0.85582 0.00000 0.00000 0.85582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86818 *10**21 V / m**2 V20 TOT/SRF= -1.61789 -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 0.93409 0.00000 0.00000 0.93409 0.00000 0.00000 0.00000 0.93409 0.00000 0.00000 0.93409 0.00000 0.00000 0.00000 -1.86818 0.00000 0.00000 -1.86818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08033 *10**21 V / m**2 V20 TOT/SRF= 0.93560 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 1.08033 0.00000 0.00000 1.08033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90177E-01 :EFG004: EFG = 3.50774 *10**21 V / m**2 V20 TOT/SRF= 3.03779 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75387 0.00000 0.00000 -1.75387 0.00000 0.00000 0.00000 -1.75387 0.00000 0.00000 -1.75387 0.00000 0.00000 0.00000 3.50774 0.00000 0.00000 3.50774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.315 0.000 0.000 741.315 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.742 0.000 0.000 885.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557588E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214768E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214768E-02 :DEN : DENSITY INTEGRALS = -19163.474998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19848 -0.83429 v5,v5c,v5x -1.05129 -0.29094 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470874 -3.3470874 -3.3429846 -3.3429846 -3.3373439 :EIG00006: -3.3364725 -1.9687130 -1.9684706 -1.9679144 -1.9679144 :EIG00011: -1.9678571 -1.9678571 -1.9677188 -1.9676988 -1.9668829 :EIG00016: -1.9668372 -1.7311064 -1.7144384 -0.7939878 -0.6958729 :EIG00021: -0.5448908 -0.5448908 -0.5185035 -0.5098311 -0.5098311 :EIG00026: -0.4254501 -0.2544701 -0.1729349 0.2470218 0.2825077 :EIG00031: 0.2864589 0.3042365 0.3042365 0.3376753 0.3376753 :EIG00036: 0.3431651 0.3926437 0.4131917 0.4131917 0.4140154 :EIG00041: 0.4140154 0.4901722 0.5279794 0.5293355 0.5559453 :EIG00046: 0.5559453 0.5704748 0.6799628 0.7543409 0.7543409 :EIG00051: 0.7581883 0.7835693 0.8346055 0.8349060 0.8365565 :EIG00056: 0.8484052 0.8484052 0.8573808 0.8573808 0.8592164 :EIG00061: 0.8624629 0.8671258 0.8671258 0.8744994 0.8830493 :EIG00066: 0.8830493 0.9004657 0.9363134 0.9634288 0.9931818 :EIG00071: 1.0109648 1.0595393 1.0800949 1.0869761 1.0869761 :EIG00076: 1.1078319 1.1078319 1.1831136 1.2508794 1.2508794 :EIG00081: 1.2674751 1.3574314 1.4378570 1.4617527 1.4617527 :EIG00086: 1.5265456 1.5313277 1.5703415 1.5763048 1.5763048 :EIG00091: 1.6789022 1.6789022 1.6922784 1.7607945 1.8687818 :EIG00096: 1.9084402 1.9084402 1.9482552 1.9675768 1.9675768 :EIG00101: 1.9687378 1.9910663 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369698 0.421816 2.00000000 :BAN00039: 39 0.378373 0.439739 2.00000000 :BAN00040: 40 0.401617 0.441451 2.00000000 :BAN00041: 41 0.414015 0.458452 2.00000000 :BAN00042: 42 0.440699 0.494570 2.00000000 :BAN00043: 43 0.451451 0.527982 2.00000000 :BAN00044: 44 0.460430 0.546922 1.98157439 :BAN00045: 45 0.494603 0.557490 1.93386800 :BAN00046: 46 0.496671 0.557490 1.90555286 :BAN00047: 47 0.514782 0.657825 0.09559170 :BAN00048: 48 0.518053 0.681886 0.08341305 :BAN00049: 49 0.593665 0.754341 0.00000000 :BAN00050: 50 0.594130 0.754341 0.00000000 :BAN00051: 51 0.743857 0.835651 0.00000000 :BAN00052: 52 0.783569 0.836963 0.00000000 :BAN00053: 53 0.822399 0.842332 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04060 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1903 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.962571 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803675 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421476 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213480 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499389 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516548 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822299339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242206128 Ry :2S 001: 2S -59.166086394 Ry :2PP001: 2P* -50.868320380 Ry :2P 001: 2P -49.950896104 Ry :3S 001: 3S -5.835956407 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.768 0.000 0.000 -581.768 :1S 002: 1S -860.072660831 Ry :2S 002: 2S -108.205034440 Ry :2PP002: 2P* -96.561596007 Ry :2P 002: 2P -93.874310779 Ry :3S 002: 3S -12.961881456 Ry :3PP002: 3P* -9.050840126 Ry :3P 002: 3P -8.681789149 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544999377 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.452 0.000 0.000 -764.452 :1S 004: 1S -2844.675364164 Ry :2S 004: 2S -451.659529532 Ry :2PP004: 2P* -425.873838459 Ry :2P 004: 2P -395.508485346 Ry :3S 004: 3S -95.664322398 Ry :3PP004: 3P* -84.798365914 Ry :3P 004: 3P -78.879877100 Ry :3DD004: 3D* -59.858048056 Ry :3D 004: 3D -58.591888264 Ry :4S 004: 4S -18.370184160 Ry :4PP004: 4P* -14.373374562 Ry :4P 004: 4P -13.115611609 Ry :4DD004: 4D* -6.567193213 Ry :4D 004: 4D -6.349078029 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865779 0.000000 14883.110478 14888.976257 :RTO002: 2 39.252603 0.000000 34991.570325 35030.822928 :RTO003: 3 15.200898 0.000000 304.050019 319.250917 :RTO004: 4 321.199706 0.000000 350518.815039 350840.014745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214756 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263265 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001142 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002247 :DIS : CHARGE DISTANCE ( 0.0016779 for atom 1 spin 1) 0.0006611 :BIG check (qbig,qrms,qtot) 0.559D-03 0.640D-03 0.661D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10640 DISTAN 0.0002006 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004333 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.0358 Expected 0.0304 Next 0.0336 All 1.0357 :INFO : Bounds 0.485D-01 0.200D+00 0.297D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 1.036 PRED 0.030 NEXT 0.034 :INFO : DMIXM and Projections 0.485D-01 0.336D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.153D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.895D-03 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213234 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480003 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.547 0.000 0.000 159.547 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 0.000 159.547 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 159.547000000 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 -------- --------- :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 = 0.55097E+00 :EFG001: EFG = 0.85448 *10**21 V / m**2 V20 TOT/SRF= 0.74000 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42724 0.00000 0.00000 -0.42724 0.00000 0.00000 0.00000 -0.42724 0.00000 0.00000 -0.42724 0.00000 0.00000 0.00000 0.85448 0.00000 0.00000 0.85448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86943 *10**21 V / m**2 V20 TOT/SRF= -1.61897 -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 0.93471 0.00000 0.00000 0.93471 0.00000 0.00000 0.00000 0.93471 0.00000 0.00000 0.93471 0.00000 0.00000 0.00000 -1.86943 0.00000 0.00000 -1.86943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08034 *10**21 V / m**2 V20 TOT/SRF= 0.93561 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 -0.54017 0.00000 0.00000 -0.54017 0.00000 0.00000 0.00000 1.08034 0.00000 0.00000 1.08034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90173E-01 :EFG004: EFG = 3.50800 *10**21 V / m**2 V20 TOT/SRF= 3.03802 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 3.50800 0.00000 0.00000 3.50800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.302 0.000 0.000 741.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.885 0.000 0.000 885.885 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654090E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654090E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214793E-02 :DEN : DENSITY INTEGRALS = -19163.474368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05129 -0.29093 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470795 -3.3470795 -3.3429766 -3.3429766 -3.3373309 :EIG00006: -3.3364595 -1.9687097 -1.9684673 -1.9679110 -1.9679110 :EIG00011: -1.9678537 -1.9678537 -1.9677155 -1.9676955 -1.9668794 :EIG00016: -1.9668337 -1.7311134 -1.7144454 -0.7939939 -0.6958795 :EIG00021: -0.5448970 -0.5448970 -0.5185091 -0.5098372 -0.5098372 :EIG00026: -0.4254555 -0.2544671 -0.1729314 0.2470196 0.2825125 :EIG00031: 0.2864534 0.3042309 0.3042309 0.3376810 0.3376810 :EIG00036: 0.3431671 0.3926503 0.4131972 0.4131972 0.4140105 :EIG00041: 0.4140105 0.4901819 0.5279860 0.5293434 0.5559530 :EIG00046: 0.5559530 0.5704821 0.6799636 0.7543460 0.7543460 :EIG00051: 0.7581876 0.7835652 0.8346091 0.8348966 0.8365568 :EIG00056: 0.8483961 0.8483961 0.8573723 0.8573723 0.8592077 :EIG00061: 0.8624562 0.8671167 0.8671167 0.8744907 0.8830398 :EIG00066: 0.8830398 0.9004615 0.9363071 0.9634246 0.9931780 :EIG00071: 1.0109598 1.0595402 1.0800938 1.0869756 1.0869756 :EIG00076: 1.1078292 1.1078292 1.1831130 1.2508786 1.2508786 :EIG00081: 1.2674737 1.3574322 1.4378598 1.4617524 1.4617524 :EIG00086: 1.5265496 1.5313263 1.5703446 1.5763068 1.5763068 :EIG00091: 1.6789005 1.6789005 1.6922813 1.7607957 1.8687825 :EIG00096: 1.9084414 1.9084414 1.9482547 1.9675774 1.9675774 :EIG00101: 1.9687367 1.9910641 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369701 0.421811 2.00000000 :BAN00039: 39 0.378372 0.439747 2.00000000 :BAN00040: 40 0.401612 0.441459 2.00000000 :BAN00041: 41 0.414011 0.458459 2.00000000 :BAN00042: 42 0.440706 0.494580 2.00000000 :BAN00043: 43 0.451458 0.527989 2.00000000 :BAN00044: 44 0.460432 0.546928 1.98157245 :BAN00045: 45 0.494611 0.557497 1.93386246 :BAN00046: 46 0.496679 0.557497 1.90554843 :BAN00047: 47 0.514787 0.657830 0.09559554 :BAN00048: 48 0.518061 0.681887 0.08342112 :BAN00049: 49 0.593673 0.754346 0.00000000 :BAN00050: 50 0.594138 0.754346 0.00000000 :BAN00051: 51 0.743862 0.835643 0.00000000 :BAN00052: 52 0.783565 0.836954 0.00000000 :BAN00053: 53 0.822393 0.842323 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1902 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.964338 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803782 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421485 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213428 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499404 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516524 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822138068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242191217 Ry :2S 001: 2S -59.166073157 Ry :2PP001: 2P* -50.868306901 Ry :2P 001: 2P -49.950882647 Ry :3S 001: 3S -5.835946554 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.754 0.000 0.000 -581.754 :1S 002: 1S -860.072656851 Ry :2S 002: 2S -108.205030728 Ry :2PP002: 2P* -96.561592249 Ry :2P 002: 2P -93.874307027 Ry :3S 002: 3S -12.961878079 Ry :3PP002: 3P* -9.050836743 Ry :3P 002: 3P -8.681785768 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545007406 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.566 0.000 0.000 -764.566 :1S 004: 1S -2844.675378091 Ry :2S 004: 2S -451.659543478 Ry :2PP004: 2P* -425.873852406 Ry :2P 004: 2P -395.508499293 Ry :3S 004: 3S -95.664336126 Ry :3PP004: 3P* -84.798379658 Ry :3P 004: 3P -78.879890814 Ry :3DD004: 3D* -59.858061827 Ry :3D 004: 3D -58.591902028 Ry :4S 004: 4S -18.370196242 Ry :4PP004: 4P* -14.373386515 Ry :4P 004: 4P -13.115623401 Ry :4DD004: 4D* -6.567204632 Ry :4D 004: 4D -6.349089391 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865756 0.000000 14883.110392 14888.976148 :RTO002: 2 39.252572 0.000000 34991.570311 35030.822883 :RTO003: 3 15.200909 0.000000 304.050019 319.250928 :RTO004: 4 321.200028 0.000000 350518.815261 350840.015290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270077 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213234 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006378 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001254 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002419 :DIS : CHARGE DISTANCE ( 0.0017217 for atom 1 spin 1) 0.0006817 :BIG check (qbig,qrms,qtot) 0.574D-03 0.656D-03 0.682D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10631 DISTAN 0.0002038 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004468 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0235 Expected 0.0336 Next 0.0277 All 1.0306 :INFO : Bounds 0.471D-01 0.200D+00 0.362D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.051 RED 1.024 PRED 0.034 NEXT 0.028 :INFO : DMIXM and Projections 0.471D-01 0.277D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.151D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.895D-03 ANGLE= 80.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.548 0.000 0.000 159.548 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 0.000 159.548 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 159.548000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.85505 *10**21 V / m**2 V20 TOT/SRF= 0.74050 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42753 0.00000 0.00000 -0.42753 0.00000 0.00000 0.00000 -0.42753 0.00000 0.00000 -0.42753 0.00000 0.00000 0.00000 0.85505 0.00000 0.00000 0.85505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86972 *10**21 V / m**2 V20 TOT/SRF= -1.61922 -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 0.93486 0.00000 0.00000 0.93486 0.00000 0.00000 0.00000 0.93486 0.00000 0.00000 0.93486 0.00000 0.00000 0.00000 -1.86972 0.00000 0.00000 -1.86972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08021 *10**21 V / m**2 V20 TOT/SRF= 0.93549 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90173E-01 :EFG004: EFG = 3.50738 *10**21 V / m**2 V20 TOT/SRF= 3.03748 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75369 0.00000 0.00000 -1.75369 0.00000 0.00000 0.00000 -1.75369 0.00000 0.00000 -1.75369 0.00000 0.00000 0.00000 3.50738 0.00000 0.00000 3.50738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.227 0.000 0.000 741.227 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 885.917 0.000 0.000 885.917 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :DEN : DENSITY INTEGRALS = -19163.474153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05128 -0.29093 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470812 -3.3470812 -3.3429783 -3.3429783 -3.3373338 :EIG00006: -3.3364625 -1.9687111 -1.9684687 -1.9679122 -1.9679122 :EIG00011: -1.9678549 -1.9678549 -1.9677169 -1.9676969 -1.9668805 :EIG00016: -1.9668349 -1.7311123 -1.7144442 -0.7939933 -0.6958790 :EIG00021: -0.5448965 -0.5448965 -0.5185082 -0.5098366 -0.5098366 :EIG00026: -0.4254548 -0.2544668 -0.1729319 0.2470195 0.2825117 :EIG00031: 0.2864536 0.3042312 0.3042312 0.3376806 0.3376806 :EIG00036: 0.3431672 0.3926504 0.4131969 0.4131969 0.4140108 :EIG00041: 0.4140108 0.4901805 0.5279855 0.5293418 0.5559521 :EIG00046: 0.5559521 0.5704813 0.6799630 0.7543444 0.7543444 :EIG00051: 0.7581872 0.7835657 0.8346086 0.8348983 0.8365568 :EIG00056: 0.8483977 0.8483977 0.8573743 0.8573743 0.8592094 :EIG00061: 0.8624579 0.8671189 0.8671189 0.8744927 0.8830415 :EIG00066: 0.8830415 0.9004612 0.9363087 0.9634247 0.9931789 :EIG00071: 1.0109597 1.0595409 1.0800933 1.0869757 1.0869757 :EIG00076: 1.1078296 1.1078296 1.1831120 1.2508784 1.2508784 :EIG00081: 1.2674739 1.3574317 1.4378587 1.4617525 1.4617525 :EIG00086: 1.5265488 1.5313257 1.5703441 1.5763067 1.5763067 :EIG00091: 1.6789001 1.6789001 1.6922819 1.7607953 1.8687822 :EIG00096: 1.9084413 1.9084413 1.9482543 1.9675767 1.9675767 :EIG00101: 1.9687366 1.9910640 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369701 0.421811 2.00000000 :BAN00039: 39 0.378372 0.439746 2.00000000 :BAN00040: 40 0.401612 0.441458 2.00000000 :BAN00041: 41 0.414011 0.458459 2.00000000 :BAN00042: 42 0.440706 0.494578 2.00000000 :BAN00043: 43 0.451456 0.527988 2.00000000 :BAN00044: 44 0.460431 0.546927 1.98157307 :BAN00045: 45 0.494610 0.557496 1.93386214 :BAN00046: 46 0.496678 0.557496 1.90554993 :BAN00047: 47 0.514787 0.657828 0.09559505 :BAN00048: 48 0.518060 0.681887 0.08341980 :BAN00049: 49 0.593672 0.754344 0.00000000 :BAN00050: 50 0.594137 0.754344 0.00000000 :BAN00051: 51 0.743860 0.835645 0.00000000 :BAN00052: 52 0.783566 0.836955 0.00000000 :BAN00053: 53 0.822394 0.842324 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4240 6.1902 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.963937 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803828 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421483 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213455 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499401 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516626 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822186975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242209389 Ry :2S 001: 2S -59.166085552 Ry :2PP001: 2P* -50.868320109 Ry :2P 001: 2P -49.950895782 Ry :3S 001: 3S -5.835948996 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.715 0.000 0.000 -581.715 :1S 002: 1S -860.072659585 Ry :2S 002: 2S -108.205033144 Ry :2PP002: 2P* -96.561594744 Ry :2P 002: 2P -93.874309512 Ry :3S 002: 3S -12.961879348 Ry :3PP002: 3P* -9.050838014 Ry :3P 002: 3P -8.681787023 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545007149 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.597 0.000 0.000 -764.597 :1S 004: 1S -2844.675377547 Ry :2S 004: 2S -451.659542308 Ry :2PP004: 2P* -425.873851366 Ry :2P 004: 2P -395.508498207 Ry :3S 004: 3S -95.664333907 Ry :3PP004: 3P* -84.798377490 Ry :3P 004: 3P -78.879888597 Ry :3DD004: 3D* -59.858059746 Ry :3D 004: 3D -58.591899929 Ry :4S 004: 4S -18.370193431 Ry :4PP004: 4P* -14.373383733 Ry :4P 004: 4P -13.115620640 Ry :4DD004: 4D* -6.567201962 Ry :4D 004: 4D -6.349086731 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865728 0.000000 14883.110607 14888.976335 :RTO002: 2 39.252579 0.000000 34991.570343 35030.822923 :RTO003: 3 15.200906 0.000000 304.050020 319.250926 :RTO004: 4 321.199891 0.000000 350518.815288 350840.015179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006383 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001213 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002335 :DIS : CHARGE DISTANCE ( 0.0017209 for atom 1 spin 1) 0.0006785 :BIG check (qbig,qrms,qtot) 0.574D-03 0.656D-03 0.679D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10643 DISTAN 0.0002049 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004435 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.9992 Expected 0.0277 Next 0.0234 All 0.9930 :INFO : Bounds 0.474D-01 0.200D+00 0.428D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 0.999 PRED 0.028 NEXT 0.023 :INFO : DMIXM and Projections 0.474D-01 0.234D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.152D-03 ANGLE= 95.5 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.895D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213282 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.512 0.000 0.000 159.512 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.320 0.000 0.000 121.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.512 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.320000000 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 = 0.55098E+00 :EFG001: EFG = 0.85597 *10**21 V / m**2 V20 TOT/SRF= 0.74129 -0.03463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42799 0.00000 0.00000 -0.42799 0.00000 0.00000 0.00000 -0.42799 0.00000 0.00000 -0.42799 0.00000 0.00000 0.00000 0.85597 0.00000 0.00000 0.85597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87001 *10**21 V / m**2 V20 TOT/SRF= -1.61948 -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 0.93501 0.00000 0.00000 0.93501 0.00000 0.00000 0.00000 0.93501 0.00000 0.00000 0.93501 0.00000 0.00000 0.00000 -1.87001 0.00000 0.00000 -1.87001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08039 *10**21 V / m**2 V20 TOT/SRF= 0.93565 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 1.08039 0.00000 0.00000 1.08039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.50754 *10**21 V / m**2 V20 TOT/SRF= 3.03762 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75377 0.00000 0.00000 -1.75377 0.00000 0.00000 0.00000 -1.75377 0.00000 0.00000 -1.75377 0.00000 0.00000 0.00000 3.50754 0.00000 0.00000 3.50754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.130 0.000 0.000 741.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.916 0.000 0.000 885.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214779E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214779E-02 :DEN : DENSITY INTEGRALS = -19163.474111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05128 -0.29093 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470814 -3.3470814 -3.3429785 -3.3429785 -3.3373377 :EIG00006: -3.3364664 -1.9687092 -1.9684668 -1.9679102 -1.9679102 :EIG00011: -1.9678529 -1.9678529 -1.9677150 -1.9676950 -1.9668785 :EIG00016: -1.9668329 -1.7311141 -1.7144460 -0.7939953 -0.6958811 :EIG00021: -0.5448983 -0.5448983 -0.5185099 -0.5098385 -0.5098385 :EIG00026: -0.4254563 -0.2544654 -0.1729309 0.2470183 0.2825118 :EIG00031: 0.2864512 0.3042293 0.3042293 0.3376801 0.3376801 :EIG00036: 0.3431676 0.3926516 0.4131972 0.4131972 0.4140090 :EIG00041: 0.4140090 0.4901782 0.5279863 0.5293397 0.5559515 :EIG00046: 0.5559515 0.5704819 0.6799624 0.7543436 0.7543436 :EIG00051: 0.7581854 0.7835641 0.8346093 0.8348967 0.8365568 :EIG00056: 0.8483963 0.8483963 0.8573726 0.8573726 0.8592078 :EIG00061: 0.8624565 0.8671173 0.8671173 0.8744909 0.8830401 :EIG00066: 0.8830401 0.9004594 0.9363075 0.9634232 0.9931776 :EIG00071: 1.0109579 1.0595402 1.0800922 1.0869755 1.0869755 :EIG00076: 1.1078288 1.1078288 1.1831110 1.2508777 1.2508777 :EIG00081: 1.2674726 1.3574318 1.4378587 1.4617521 1.4617521 :EIG00086: 1.5265497 1.5313243 1.5703451 1.5763067 1.5763067 :EIG00091: 1.6788990 1.6788990 1.6922831 1.7607943 1.8687822 :EIG00096: 1.9084411 1.9084411 1.9482527 1.9675762 1.9675762 :EIG00101: 1.9687358 1.9910633 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369701 0.421809 2.00000000 :BAN00039: 39 0.378372 0.439745 2.00000000 :BAN00040: 40 0.401610 0.441458 2.00000000 :BAN00041: 41 0.414009 0.458459 2.00000000 :BAN00042: 42 0.440706 0.494576 2.00000000 :BAN00043: 43 0.451455 0.527989 2.00000000 :BAN00044: 44 0.460431 0.546925 1.98157262 :BAN00045: 45 0.494610 0.557496 1.93385774 :BAN00046: 46 0.496677 0.557496 1.90554686 :BAN00047: 47 0.514787 0.657828 0.09558956 :BAN00048: 48 0.518059 0.681886 0.08341324 :BAN00049: 49 0.593671 0.754344 0.00000000 :BAN00050: 50 0.594137 0.754344 0.00000000 :BAN00051: 51 0.743859 0.835643 0.00000000 :BAN00052: 52 0.783564 0.836954 0.00000000 :BAN00053: 53 0.822393 0.842323 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1902 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.962797 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803802 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421484 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213442 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499401 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516382 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822224074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242209977 Ry :2S 001: 2S -59.166087647 Ry :2PP001: 2P* -50.868322056 Ry :2P 001: 2P -49.950897741 Ry :3S 001: 3S -5.835950620 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.660 0.000 0.000 -581.660 :1S 002: 1S -860.072656305 Ry :2S 002: 2S -108.205030091 Ry :2PP002: 2P* -96.561591633 Ry :2P 002: 2P -93.874306408 Ry :3S 002: 3S -12.961877342 Ry :3PP002: 3P* -9.050836016 Ry :3P 002: 3P -8.681785043 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008862 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.597 0.000 0.000 -764.597 :1S 004: 1S -2844.675377115 Ry :2S 004: 2S -451.659542143 Ry :2PP004: 2P* -425.873851139 Ry :2P 004: 2P -395.508498001 Ry :3S 004: 3S -95.664334314 Ry :3PP004: 3P* -84.798377868 Ry :3P 004: 3P -78.879889007 Ry :3DD004: 3D* -59.858060072 Ry :3D 004: 3D -58.591900266 Ry :4S 004: 4S -18.370194600 Ry :4PP004: 4P* -14.373384923 Ry :4P 004: 4P -13.115621865 Ry :4DD004: 4D* -6.567203245 Ry :4D 004: 4D -6.349088025 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865721 0.000000 14883.110626 14888.976347 :RTO002: 2 39.252542 0.000000 34991.570304 35030.822846 :RTO003: 3 15.200904 0.000000 304.050020 319.250925 :RTO004: 4 321.199885 0.000000 350518.815323 350840.015208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213282 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001213 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002340 :DIS : CHARGE DISTANCE ( 0.0017092 for atom 1 spin 1) 0.0006744 :BIG check (qbig,qrms,qtot) 0.570D-03 0.651D-03 0.674D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10635 DISTAN 0.0002055 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004398 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9972 Expected 0.0234 Next 0.0221 All 0.9919 :INFO : Bounds 0.478D-01 0.200D+00 0.453D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 0.997 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.478D-01 0.221D-01 :DIRP : |BROYD|= 0.491D-04 |PRATT|= 0.154D-03 ANGLE= 111.5 DEGREES :DIRB : |BROYD|= 0.808D-04 |PRATT|= 0.895D-03 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263271 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.470 0.000 0.000 159.470 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 0.000 159.470 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 159.470000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.85634 *10**21 V / m**2 V20 TOT/SRF= 0.74162 -0.03463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42817 0.00000 0.00000 -0.42817 0.00000 0.00000 0.00000 -0.42817 0.00000 0.00000 -0.42817 0.00000 0.00000 0.00000 0.85634 0.00000 0.00000 0.85634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87049 *10**21 V / m**2 V20 TOT/SRF= -1.61990 -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 0.93525 0.00000 0.00000 0.93525 0.00000 0.00000 0.00000 0.93525 0.00000 0.00000 0.93525 0.00000 0.00000 0.00000 -1.87049 0.00000 0.00000 -1.87049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08045 *10**21 V / m**2 V20 TOT/SRF= 0.93570 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54022 0.00000 0.00000 -0.54022 0.00000 0.00000 0.00000 -0.54022 0.00000 0.00000 -0.54022 0.00000 0.00000 0.00000 1.08045 0.00000 0.00000 1.08045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90169E-01 :EFG004: EFG = 3.50732 *10**21 V / m**2 V20 TOT/SRF= 3.03743 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75366 0.00000 0.00000 -1.75366 0.00000 0.00000 0.00000 -1.75366 0.00000 0.00000 -1.75366 0.00000 0.00000 0.00000 3.50732 0.00000 0.00000 3.50732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 885.957 0.000 0.000 885.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654086E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654086E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214797E-02 :DEN : DENSITY INTEGRALS = -19163.473830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05127 -0.29092 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470803 -3.3470803 -3.3429775 -3.3429775 -3.3373378 :EIG00006: -3.3364665 -1.9687080 -1.9684656 -1.9679088 -1.9679088 :EIG00011: -1.9678515 -1.9678515 -1.9677137 -1.9676938 -1.9668771 :EIG00016: -1.9668314 -1.7311164 -1.7144483 -0.7939975 -0.6958834 :EIG00021: -0.5449006 -0.5449006 -0.5185118 -0.5098408 -0.5098408 :EIG00026: -0.4254581 -0.2544639 -0.1729297 0.2470172 0.2825126 :EIG00031: 0.2864489 0.3042273 0.3042273 0.3376809 0.3376809 :EIG00036: 0.3431682 0.3926535 0.4131985 0.4131985 0.4140071 :EIG00041: 0.4140071 0.4901786 0.5279879 0.5293398 0.5559526 :EIG00046: 0.5559526 0.5704834 0.6799622 0.7543438 0.7543438 :EIG00051: 0.7581841 0.7835623 0.8346103 0.8348940 0.8365568 :EIG00056: 0.8483936 0.8483936 0.8573701 0.8573701 0.8592052 :EIG00061: 0.8624545 0.8671146 0.8671146 0.8744883 0.8830374 :EIG00066: 0.8830374 0.9004574 0.9363056 0.9634215 0.9931761 :EIG00071: 1.0109559 1.0595401 1.0800912 1.0869753 1.0869753 :EIG00076: 1.1078278 1.1078278 1.1831102 1.2508771 1.2508771 :EIG00081: 1.2674715 1.3574319 1.4378590 1.4617519 1.4617519 :EIG00086: 1.5265509 1.5313232 1.5703462 1.5763072 1.5763072 :EIG00091: 1.6788979 1.6788979 1.6922845 1.7607938 1.8687822 :EIG00096: 1.9084412 1.9084412 1.9482515 1.9675759 1.9675759 :EIG00101: 1.9687351 1.9910625 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369701 0.421807 2.00000000 :BAN00039: 39 0.378372 0.439746 2.00000000 :BAN00040: 40 0.401608 0.441459 2.00000000 :BAN00041: 41 0.414007 0.458460 2.00000000 :BAN00042: 42 0.440707 0.494576 2.00000000 :BAN00043: 43 0.451456 0.527991 2.00000000 :BAN00044: 44 0.460431 0.546925 1.98157565 :BAN00045: 45 0.494612 0.557497 1.93386093 :BAN00046: 46 0.496678 0.557497 1.90555571 :BAN00047: 47 0.514788 0.657828 0.09559246 :BAN00048: 48 0.518060 0.681886 0.08341525 :BAN00049: 49 0.593672 0.754344 0.00000000 :BAN00050: 50 0.594138 0.754344 0.00000000 :BAN00051: 51 0.743860 0.835641 0.00000000 :BAN00052: 52 0.783562 0.836951 0.00000000 :BAN00053: 53 0.822391 0.842320 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1902 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.962501 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803819 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421486 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213434 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499404 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516269 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822226734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242210723 Ry :2S 001: 2S -59.166088555 Ry :2PP001: 2P* -50.868322976 Ry :2P 001: 2P -49.950898659 Ry :3S 001: 3S -5.835950082 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.617 0.000 0.000 -581.617 :1S 002: 1S -860.072654872 Ry :2S 002: 2S -108.205028648 Ry :2PP002: 2P* -96.561590188 Ry :2P 002: 2P -93.874304964 Ry :3S 002: 3S -12.961875997 Ry :3PP002: 3P* -9.050834672 Ry :3P 002: 3P -8.681783701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545011516 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.633 0.000 0.000 -764.633 :1S 004: 1S -2844.675380692 Ry :2S 004: 2S -451.659545661 Ry :2PP004: 2P* -425.873854667 Ry :2P 004: 2P -395.508501525 Ry :3S 004: 3S -95.664337724 Ry :3PP004: 3P* -84.798381284 Ry :3P 004: 3P -78.879892415 Ry :3DD004: 3D* -59.858063498 Ry :3D 004: 3D -58.591903690 Ry :4S 004: 4S -18.370197680 Ry :4PP004: 4P* -14.373387982 Ry :4P 004: 4P -13.115624897 Ry :4DD004: 4D* -6.567206217 Ry :4D 004: 4D -6.349090988 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865706 0.000000 14883.110664 14888.976369 :RTO002: 2 39.252517 0.000000 34991.570291 35030.822809 :RTO003: 3 15.200905 0.000000 304.050021 319.250926 :RTO004: 4 321.199935 0.000000 350518.815438 350840.015373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214858 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263271 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002361 :DIS : CHARGE DISTANCE ( 0.0017111 for atom 1 spin 1) 0.0006754 :BIG check (qbig,qrms,qtot) 0.570D-03 0.652D-03 0.675D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10633 DISTAN 0.0002069 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004396 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 1.0032 Expected 0.0221 Next 0.0181 All 0.9999 :INFO : Bounds 0.478D-01 0.200D+00 0.553D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 1.003 PRED 0.022 NEXT 0.018 :INFO : DMIXM and Projections 0.478D-01 0.181D-01 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.154D-03 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.894D-03 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.438 0.000 0.000 159.438 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 0.000 159.438 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 159.438000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.85651 *10**21 V / m**2 V20 TOT/SRF= 0.74176 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42826 0.00000 0.00000 -0.42826 0.00000 0.00000 0.00000 -0.42826 0.00000 0.00000 -0.42826 0.00000 0.00000 0.00000 0.85651 0.00000 0.00000 0.85651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87090 *10**21 V / m**2 V20 TOT/SRF= -1.62025 -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 0.93545 0.00000 0.00000 0.93545 0.00000 0.00000 0.00000 0.93545 0.00000 0.00000 0.93545 0.00000 0.00000 0.00000 -1.87090 0.00000 0.00000 -1.87090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08031 *10**21 V / m**2 V20 TOT/SRF= 0.93557 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 1.08031 0.00000 0.00000 1.08031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.50547 *10**21 V / m**2 V20 TOT/SRF= 3.03582 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75273 0.00000 0.00000 -1.75273 0.00000 0.00000 0.00000 -1.75273 0.00000 0.00000 -1.75273 0.00000 0.00000 0.00000 3.50547 0.00000 0.00000 3.50547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.073 0.000 0.000 741.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.977 0.000 0.000 885.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557291E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557291E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654085E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214784E-02 :DEN : DENSITY INTEGRALS = -19163.473285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83429 v5,v5c,v5x -1.05128 -0.29093 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470825 -3.3470825 -3.3429797 -3.3429797 -3.3373387 :EIG00006: -3.3364674 -1.9687116 -1.9684692 -1.9679122 -1.9679122 :EIG00011: -1.9678549 -1.9678549 -1.9677173 -1.9676974 -1.9668804 :EIG00016: -1.9668348 -1.7311159 -1.7144479 -0.7939959 -0.6958813 :EIG00021: -0.5448998 -0.5448998 -0.5185113 -0.5098401 -0.5098401 :EIG00026: -0.4254574 -0.2544652 -0.1729312 0.2470182 0.2825115 :EIG00031: 0.2864508 0.3042288 0.3042288 0.3376798 0.3376798 :EIG00036: 0.3431675 0.3926512 0.4131971 0.4131971 0.4140085 :EIG00041: 0.4140085 0.4901771 0.5279857 0.5293386 0.5559512 :EIG00046: 0.5559512 0.5704809 0.6799618 0.7543427 0.7543427 :EIG00051: 0.7581836 0.7835617 0.8346089 0.8348939 0.8365562 :EIG00056: 0.8483931 0.8483931 0.8573696 0.8573696 0.8592046 :EIG00061: 0.8624539 0.8671141 0.8671141 0.8744880 0.8830368 :EIG00066: 0.8830368 0.9004582 0.9363050 0.9634221 0.9931755 :EIG00071: 1.0109567 1.0595398 1.0800916 1.0869749 1.0869749 :EIG00076: 1.1078278 1.1078278 1.1831106 1.2508767 1.2508767 :EIG00081: 1.2674717 1.3574314 1.4378581 1.4617518 1.4617518 :EIG00086: 1.5265494 1.5313233 1.5703450 1.5763066 1.5763066 :EIG00091: 1.6788985 1.6788985 1.6922834 1.7607930 1.8687820 :EIG00096: 1.9084406 1.9084406 1.9482513 1.9675759 1.9675759 :EIG00101: 1.9687349 1.9910627 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369700 0.421809 2.00000000 :BAN00039: 39 0.378372 0.439744 2.00000000 :BAN00040: 40 0.401610 0.441458 2.00000000 :BAN00041: 41 0.414009 0.458458 2.00000000 :BAN00042: 42 0.440705 0.494575 2.00000000 :BAN00043: 43 0.451455 0.527988 2.00000000 :BAN00044: 44 0.460431 0.546924 1.98157395 :BAN00045: 45 0.494610 0.557495 1.93385882 :BAN00046: 46 0.496676 0.557495 1.90555043 :BAN00047: 47 0.514787 0.657827 0.09559086 :BAN00048: 48 0.518059 0.681886 0.08341396 :BAN00049: 49 0.593670 0.754343 0.00000000 :BAN00050: 50 0.594136 0.754343 0.00000000 :BAN00051: 51 0.743858 0.835641 0.00000000 :BAN00052: 52 0.783562 0.836951 0.00000000 :BAN00053: 53 0.822390 0.842320 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1902 0.0261 2.1186 4.3053 0.0000 1.2962 1.2746 1.1683 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3040 0.0723 -0.2228 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: 0.3076 0.3810 0.3617 0.3961 6.1179 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.962879 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604010.0175 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3916 1.5911 0.3958 0.0566 0.4684 0.0099 0.4776 :VZZ002: EFG INSIDE SPHERE 2 = -1.803772 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421483 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3258 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.213470 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499405 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3643 0.3260 0.1570 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.516295 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822320531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242207239 Ry :2S 001: 2S -59.166087404 Ry :2PP001: 2P* -50.868321489 Ry :2P 001: 2P -49.950897202 Ry :3S 001: 3S -5.835951874 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.628 0.000 0.000 -581.628 :1S 002: 1S -860.072662338 Ry :2S 002: 2S -108.205034978 Ry :2PP002: 2P* -96.561596736 Ry :2P 002: 2P -93.874311483 Ry :3S 002: 3S -12.961879612 Ry :3PP002: 3P* -9.050838270 Ry :3P 002: 3P -8.681787253 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545011346 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.661 0.000 0.000 -764.661 :1S 004: 1S -2844.675386181 Ry :2S 004: 2S -451.659550524 Ry :2PP004: 2P* -425.873859657 Ry :2P 004: 2P -395.508506470 Ry :3S 004: 3S -95.664341402 Ry :3PP004: 3P* -84.798385026 Ry :3P 004: 3P -78.879896084 Ry :3DD004: 3D* -59.858067345 Ry :3D 004: 3D -58.591907513 Ry :4S 004: 4S -18.370199444 Ry :4PP004: 4P* -14.373389675 Ry :4P 004: 4P -13.115626486 Ry :4DD004: 4D* -6.567207606 Ry :4D 004: 4D -6.349092342 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865711 0.000000 14883.110632 14888.976342 :RTO002: 2 39.252547 0.000000 34991.570342 35030.822889 :RTO003: 3 15.200907 0.000000 304.050023 319.250931 :RTO004: 4 321.200001 0.000000 350518.815774 350840.015775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4189617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214828 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001200 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002332 :DIS : CHARGE DISTANCE ( 0.0017043 for atom 1 spin 1) 0.0006723 :BIG check (qbig,qrms,qtot) 0.568D-03 0.649D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10643 DISTAN 0.0002080 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0005 Expected 0.0181 Next 0.2887 All 0.9961 :INFO : Bounds 0.480D-01 0.200D+00 0.346D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.850 RED 1.001 PRED 0.018 NEXT 0.289 :INFO : DMIXM and Projections 0.480D-01 0.289D+00 :DIRP : |BROYD|= 0.406D-02 |PRATT|= 0.188D-03 ANGLE= 57.9 DEGREES :DIRB : |BROYD|= 0.837D-02 |PRATT|= 0.900D-03 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264131 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.445 0.000 0.000 159.445 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.316 0.000 0.000 121.316 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.445 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.316 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.316000000 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 = 0.55077E+00 :EFG001: EFG = 0.88619 *10**21 V / m**2 V20 TOT/SRF= 0.76747 -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 -0.44310 0.00000 0.00000 -0.44310 0.00000 0.00000 0.00000 -0.44310 0.00000 0.00000 -0.44310 0.00000 0.00000 0.00000 0.88619 0.00000 0.00000 0.88619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.79858 *10**21 V / m**2 V20 TOT/SRF= -1.55762 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89929 0.00000 0.00000 0.89929 0.00000 0.00000 0.00000 0.89929 0.00000 0.00000 0.89929 0.00000 0.00000 0.00000 -1.79858 0.00000 0.00000 -1.79858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63964E+00 :EFG003: EFG = 1.08075 *10**21 V / m**2 V20 TOT/SRF= 0.93595 -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 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 -0.54037 0.00000 0.00000 -0.54037 0.00000 0.00000 0.00000 1.08075 0.00000 0.00000 1.08075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90298E-01 :EFG004: EFG = 3.50747 *10**21 V / m**2 V20 TOT/SRF= 3.03756 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75373 0.00000 0.00000 -1.75373 0.00000 0.00000 0.00000 -1.75373 0.00000 0.00000 -1.75373 0.00000 0.00000 0.00000 3.50747 0.00000 0.00000 3.50747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.620 0.000 0.000 742.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.532 0.000 0.000 881.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214934E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214934E-02 :DEN : DENSITY INTEGRALS = -19163.496119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19864 -0.83430 v5,v5c,v5x -1.05151 -0.29114 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473173 -3.3473173 -3.3432126 -3.3432126 -3.3377054 :EIG00006: -3.3368338 -1.9687108 -1.9684684 -1.9679279 -1.9679279 :EIG00011: -1.9678706 -1.9678706 -1.9677173 -1.9676974 -1.9669025 :EIG00016: -1.9668568 -1.7309350 -1.7142682 -0.7938250 -0.6956932 :EIG00021: -0.5447271 -0.5447271 -0.5183632 -0.5096688 -0.5096688 :EIG00026: -0.4253114 -0.2545367 -0.1729905 0.2470919 0.2823911 :EIG00031: 0.2866195 0.3043918 0.3043918 0.3375171 0.3375171 :EIG00036: 0.3431024 0.3924294 0.4130467 0.4130467 0.4141452 :EIG00041: 0.4141452 0.4898943 0.5277736 0.5291211 0.5557243 :EIG00046: 0.5557243 0.5702490 0.6799626 0.7542308 0.7542308 :EIG00051: 0.7582149 0.7836771 0.8345163 0.8351253 0.8365605 :EIG00056: 0.8486188 0.8486188 0.8575726 0.8575726 0.8594178 :EIG00061: 0.8626139 0.8673283 0.8673283 0.8746952 0.8832684 :EIG00066: 0.8832684 0.9005963 0.9364476 0.9635467 0.9932713 :EIG00071: 1.0111123 1.0595011 1.0801419 1.0869961 1.0869961 :EIG00076: 1.1079061 1.1079061 1.1831539 1.2509154 1.2509154 :EIG00081: 1.2675163 1.3574259 1.4378114 1.4617673 1.4617673 :EIG00086: 1.5264561 1.5313914 1.5702816 1.5762507 1.5762507 :EIG00091: 1.6789690 1.6789690 1.6921958 1.7607756 1.8687757 :EIG00096: 1.9084160 1.9084160 1.9482836 1.9675860 1.9675860 :EIG00101: 1.9687821 1.9911266 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421962 2.00000000 :BAN00039: 39 0.378387 0.439505 2.00000000 :BAN00040: 40 0.401762 0.441214 2.00000000 :BAN00041: 41 0.414145 0.458217 2.00000000 :BAN00042: 42 0.440474 0.494288 2.00000000 :BAN00043: 43 0.451280 0.527776 2.00000000 :BAN00044: 44 0.460392 0.546745 1.98162819 :BAN00045: 45 0.494414 0.557278 1.93406881 :BAN00046: 46 0.496434 0.557278 1.90566819 :BAN00047: 47 0.514632 0.657710 0.09547466 :BAN00048: 48 0.517836 0.681868 0.08316974 :BAN00049: 49 0.593427 0.754231 0.00000000 :BAN00050: 50 0.593893 0.754231 0.00000000 :BAN00051: 51 0.743762 0.835836 0.00000000 :BAN00052: 52 0.783677 0.837175 0.00000000 :BAN00053: 53 0.822539 0.842536 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1921 0.0261 2.1186 4.3053 0.0000 1.2968 1.2745 1.1682 2.4525 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3617 0.3960 6.1197 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.915771 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0175 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.799478 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421229 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.214479 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.517093 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825299235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1047270922 = 26.1656204015 sum_i Sigma_oo(i)*n(i)/2= 81.8677651415 *n/2= 81.8883242548 :EORB -0.7031758748 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242326893 Ry :2S 001: 2S -59.166268558 Ry :2PP001: 2P* -50.868493936 Ry :2P 001: 2P -49.951070435 Ry :3S 001: 3S -5.836232065 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.699 0.000 0.000 -582.699 :1S 002: 1S -860.072643884 Ry :2S 002: 2S -108.205019931 Ry :2PP002: 2P* -96.561580647 Ry :2P 002: 2P -93.874295527 Ry :3S 002: 3S -12.961888072 Ry :3PP002: 3P* -9.050847026 Ry :3P 002: 3P -8.681796550 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544776424 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.022 0.000 0.000 -761.022 :1S 004: 1S -2844.675018348 Ry :2S 004: 2S -451.659195542 Ry :2PP004: 2P* -425.873501946 Ry :2P 004: 2P -395.508149731 Ry :3S 004: 3S -95.664013002 Ry :3PP004: 3P* -84.798055201 Ry :3P 004: 3P -78.879567943 Ry :3DD004: 3D* -59.857735135 Ry :3D 004: 3D -58.591575848 Ry :4S 004: 4S -18.369922845 Ry :4PP004: 4P* -14.373115795 Ry :4P 004: 4P -13.115356241 Ry :4DD004: 4D* -6.566945013 Ry :4D 004: 4D -6.348830987 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867194 0.000000 14883.108986 14888.976181 :RTO002: 2 39.252475 0.000000 34991.569829 35030.822304 :RTO003: 3 15.200666 0.000000 304.049976 319.250643 :RTO004: 4 321.194175 0.000000 350518.807987 350840.002162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265533 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212293 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264131 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001700 :DIS : CHARGE DISTANCE ( 0.0012759 for atom 1 spin 1) 0.0004372 :BIG check (qbig,qrms,qtot) 0.425D-03 0.461D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10836 DISTAN 0.0001707 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003187 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.7757 Expected 0.2887 Next 0.4639 All 0.7322 :INFO : Bounds 0.656D-01 0.200D+00 0.216D+00 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 0.776 PRED 0.289 NEXT 0.464 :INFO : DMIXM and Projections 0.656D-01 0.464D+00 :DIRP : |BROYD|= 0.145D-02 |PRATT|= 0.208D-03 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.900D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264332 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213375 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.921 0.000 0.000 159.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.510 0.000 0.000 120.510 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 0.000 159.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.510 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 159.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.510000000 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 = 0.55080E+00 :EFG001: EFG = 0.88161 *10**21 V / m**2 V20 TOT/SRF= 0.76350 -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 -0.44081 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 = 0.34434E+00 :EFG002: EFG = -1.78127 *10**21 V / m**2 V20 TOT/SRF= -1.54262 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89063 0.00000 0.00000 0.89063 0.00000 0.00000 0.00000 0.89063 0.00000 0.00000 0.89063 0.00000 0.00000 0.00000 -1.78127 0.00000 0.00000 -1.78127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07902 *10**21 V / m**2 V20 TOT/SRF= 0.93446 -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 -0.53951 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 = 0.90284E-01 :EFG004: EFG = 3.51006 *10**21 V / m**2 V20 TOT/SRF= 3.03980 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75503 0.00000 0.00000 -1.75503 0.00000 0.00000 0.00000 -1.75503 0.00000 0.00000 -1.75503 0.00000 0.00000 0.00000 3.51006 0.00000 0.00000 3.51006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.841 0.000 0.000 741.841 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.337 0.000 0.000 882.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654854E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654854E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214542E-02 :DEN : DENSITY INTEGRALS = -19163.493162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19859 -0.83430 v5,v5c,v5x -1.05151 -0.29112 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96938 -0.63484 v5,v5c,v5x 0.33454 0.96938 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473109 -3.3473109 -3.3432064 -3.3432064 -3.3376861 :EIG00006: -3.3368145 -1.9686361 -1.9683937 -1.9678587 -1.9678587 :EIG00011: -1.9678014 -1.9678014 -1.9676429 -1.9676230 -1.9668352 :EIG00016: -1.9667895 -1.7309712 -1.7143041 -0.7938532 -0.6957230 :EIG00021: -0.5447581 -0.5447581 -0.5183909 -0.5096992 -0.5096992 :EIG00026: -0.4253355 -0.2544961 -0.1729442 0.2470860 0.2824208 :EIG00031: 0.2865978 0.3043660 0.3043660 0.3375437 0.3375437 :EIG00036: 0.3431115 0.3924469 0.4130818 0.4130818 0.4141201 :EIG00041: 0.4141201 0.4899183 0.5277831 0.5291428 0.5557479 :EIG00046: 0.5557479 0.5702583 0.6799761 0.7542570 0.7542570 :EIG00051: 0.7582129 0.7836615 0.8345348 0.8350727 0.8365751 :EIG00056: 0.8485688 0.8485688 0.8575295 0.8575295 0.8593726 :EIG00061: 0.8625824 0.8672801 0.8672801 0.8746501 0.8832155 :EIG00066: 0.8832155 0.9005780 0.9364134 0.9635281 0.9932565 :EIG00071: 1.0110876 1.0595103 1.0801399 1.0870020 1.0870020 :EIG00076: 1.1078991 1.1078991 1.1831532 1.2509222 1.2509222 :EIG00081: 1.2675168 1.3574354 1.4378339 1.4617749 1.4617749 :EIG00086: 1.5264844 1.5313955 1.5703159 1.5762636 1.5762636 :EIG00091: 1.6789682 1.6789682 1.6922257 1.7607891 1.8687873 :EIG00096: 1.9084323 1.9084323 1.9482876 1.9675978 1.9675978 :EIG00101: 1.9687869 1.9911149 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369627 0.421939 2.00000000 :BAN00039: 39 0.378384 0.439526 2.00000000 :BAN00040: 40 0.401737 0.441236 2.00000000 :BAN00041: 41 0.414120 0.458234 2.00000000 :BAN00042: 42 0.440494 0.494311 2.00000000 :BAN00043: 43 0.451299 0.527786 2.00000000 :BAN00044: 44 0.460410 0.546766 1.98162535 :BAN00045: 45 0.494433 0.557301 1.93406379 :BAN00046: 46 0.496452 0.557301 1.90565476 :BAN00047: 47 0.514647 0.657730 0.09547924 :BAN00048: 48 0.517854 0.681882 0.08317686 :BAN00049: 49 0.593442 0.754257 0.00000000 :BAN00050: 50 0.593908 0.754257 0.00000000 :BAN00051: 51 0.743784 0.835793 0.00000000 :BAN00052: 52 0.783662 0.837125 0.00000000 :BAN00053: 53 0.822510 0.842488 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3053 0.0000 1.2981 1.2756 1.1666 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3961 6.1202 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.888092 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.800160 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421201 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211305 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.496123 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826397290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242379134 Ry :2S 001: 2S -59.166294698 Ry :2PP001: 2P* -50.868523610 Ry :2P 001: 2P -49.951099797 Ry :3S 001: 3S -5.836222585 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.268 0.000 0.000 -582.268 :1S 002: 1S -860.072550330 Ry :2S 002: 2S -108.204933818 Ry :2PP002: 2P* -96.561493273 Ry :2P 002: 2P -93.874208322 Ry :3S 002: 3S -12.961815846 Ry :3PP002: 3P* -9.050774950 Ry :3P 002: 3P -8.681724744 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544801599 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.658 0.000 0.000 -761.658 :1S 004: 1S -2844.675092499 Ry :2S 004: 2S -451.659271640 Ry :2PP004: 2P* -425.873577730 Ry :2P 004: 2P -395.508225633 Ry :3S 004: 3S -95.664089716 Ry :3PP004: 3P* -84.798131920 Ry :3P 004: 3P -78.879644561 Ry :3DD004: 3D* -59.857811910 Ry :3D 004: 3D -58.591652605 Ry :4S 004: 4S -18.369989999 Ry :4PP004: 4P* -14.373182183 Ry :4P 004: 4P -13.115421684 Ry :4DD004: 4D* -6.567008267 Ry :4D 004: 4D -6.348893901 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867514 0.000000 14883.109701 14888.977215 :RTO002: 2 39.250864 0.000000 34991.569507 35030.820371 :RTO003: 3 15.200678 0.000000 304.049960 319.250637 :RTO004: 4 321.196324 0.000000 350518.807335 350840.003660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264332 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213375 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001567 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001455 :DIS : CHARGE DISTANCE ( 0.0014739 for atom 1 spin 1) 0.0004816 :BIG check (qbig,qrms,qtot) 0.491D-03 0.529D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.0002206 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004101 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.2897 Expected 0.4639 Next 0.3908 All 1.2872 :INFO : Bounds 0.509D-01 0.200D+00 0.256D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 1.290 PRED 0.464 NEXT 0.391 :INFO : DMIXM and Projections 0.509D-01 0.391D+00 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.206D-03 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.900D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213768 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.573 0.000 0.000 159.573 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.679 0.000 0.000 120.679 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.573 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.573000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.679000000 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 = 0.55076E+00 :EFG001: EFG = 0.88248 *10**21 V / m**2 V20 TOT/SRF= 0.76425 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44124 0.00000 0.00000 -0.44124 0.00000 0.00000 0.00000 -0.44124 0.00000 0.00000 -0.44124 0.00000 0.00000 0.00000 0.88248 0.00000 0.00000 0.88248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34426E+00 :EFG002: EFG = -1.81372 *10**21 V / m**2 V20 TOT/SRF= -1.57073 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90686 0.00000 0.00000 0.90686 0.00000 0.00000 0.00000 0.90686 0.00000 0.00000 0.90686 0.00000 0.00000 0.00000 -1.81372 0.00000 0.00000 -1.81372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63964E+00 :EFG003: EFG = 1.08095 *10**21 V / m**2 V20 TOT/SRF= 0.93613 -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 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08095 0.00000 0.00000 1.08095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90300E-01 :EFG004: EFG = 3.50912 *10**21 V / m**2 V20 TOT/SRF= 3.03899 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75456 0.00000 0.00000 -1.75456 0.00000 0.00000 0.00000 -1.75456 0.00000 0.00000 -1.75456 0.00000 0.00000 0.00000 3.50912 0.00000 0.00000 3.50912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.225 0.000 0.000 743.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.800 0.000 0.000 881.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214777E-02 :DEN : DENSITY INTEGRALS = -19163.493540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19866 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63564 0.19866 -0.83429 v5,v5c,v5x -1.05151 -0.29114 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63483 v5,v5c,v5x 0.33451 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473343 -3.3473343 -3.3432297 -3.3432297 -3.3377065 :EIG00006: -3.3368349 -1.9687449 -1.9685025 -1.9679581 -1.9679581 :EIG00011: -1.9679008 -1.9679008 -1.9677513 -1.9677314 -1.9669312 :EIG00016: -1.9668855 -1.7309252 -1.7142582 -0.7938208 -0.6956910 :EIG00021: -0.5447199 -0.5447199 -0.5183557 -0.5096613 -0.5096613 :EIG00026: -0.4253073 -0.2545546 -0.1730098 0.2470883 0.2823808 :EIG00031: 0.2866214 0.3043943 0.3043943 0.3375079 0.3375079 :EIG00036: 0.3430918 0.3924133 0.4130330 0.4130330 0.4141468 :EIG00041: 0.4141468 0.4898928 0.5277558 0.5291191 0.5557152 :EIG00046: 0.5557152 0.5702331 0.6799565 0.7542194 0.7542194 :EIG00051: 0.7582171 0.7836830 0.8344990 0.8351380 0.8365531 :EIG00056: 0.8486310 0.8486310 0.8575852 0.8575852 0.8594303 :EIG00061: 0.8626230 0.8673421 0.8673421 0.8747077 0.8832813 :EIG00066: 0.8832813 0.9006000 0.9364566 0.9635498 0.9932760 :EIG00071: 1.0111167 1.0594996 1.0801415 1.0869909 1.0869909 :EIG00076: 1.1079055 1.1079055 1.1831504 1.2509104 1.2509104 :EIG00081: 1.2675166 1.3574182 1.4378034 1.4617629 1.4617629 :EIG00086: 1.5264404 1.5313884 1.5702679 1.5762451 1.5762451 :EIG00091: 1.6789654 1.6789654 1.6921808 1.7607738 1.8687687 :EIG00096: 1.9084103 1.9084103 1.9482854 1.9675789 1.9675789 :EIG00101: 1.9687783 1.9911236 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421963 2.00000000 :BAN00039: 39 0.378381 0.439498 2.00000000 :BAN00040: 40 0.401763 0.441207 2.00000000 :BAN00041: 41 0.414147 0.458205 2.00000000 :BAN00042: 42 0.440465 0.494286 2.00000000 :BAN00043: 43 0.451273 0.527758 2.00000000 :BAN00044: 44 0.460382 0.546743 1.98161785 :BAN00045: 45 0.494409 0.557269 1.93406680 :BAN00046: 46 0.496425 0.557269 1.90564320 :BAN00047: 47 0.514618 0.657702 0.09548604 :BAN00048: 48 0.517826 0.681860 0.08318610 :BAN00049: 49 0.593415 0.754219 0.00000000 :BAN00050: 50 0.593881 0.754219 0.00000000 :BAN00051: 51 0.743752 0.835846 0.00000000 :BAN00052: 52 0.783683 0.837188 0.00000000 :BAN00053: 53 0.822548 0.842548 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1924 0.0261 2.1185 4.3054 0.0000 1.2981 1.2756 1.1666 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2229 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: 0.3076 0.3809 0.3616 0.3960 6.1201 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.887556 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.799077 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421178 :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: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3255 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211547 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498887 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3840 0.1628 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495172 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828758906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242414517 Ry :2S 001: 2S -59.166326517 Ry :2PP001: 2P* -50.868556023 Ry :2P 001: 2P -49.951132152 Ry :3S 001: 3S -5.836244532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.015 0.000 0.000 -583.015 :1S 002: 1S -860.072687562 Ry :2S 002: 2S -108.205061305 Ry :2PP002: 2P* -96.561622571 Ry :2P 002: 2P -93.874337379 Ry :3S 002: 3S -12.961920012 Ry :3PP002: 3P* -9.050878898 Ry :3P 002: 3P -8.681828238 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544782361 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.238 0.000 0.000 -761.238 :1S 004: 1S -2844.675016340 Ry :2S 004: 2S -451.659189368 Ry :2PP004: 2P* -425.873496631 Ry :2P 004: 2P -395.508144111 Ry :3S 004: 3S -95.664000117 Ry :3PP004: 3P* -84.798042640 Ry :3P 004: 3P -78.879555080 Ry :3DD004: 3D* -59.857723109 Ry :3D 004: 3D -58.591563710 Ry :4S 004: 4S -18.369906230 Ry :4PP004: 4P* -14.373099272 Ry :4P 004: 4P -13.115339748 Ry :4DD004: 4D* -6.566928826 Ry :4D 004: 4D -6.348814829 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867455 0.000000 14883.109869 14888.977324 :RTO002: 2 39.252115 0.000000 34991.570130 35030.822245 :RTO003: 3 15.200672 0.000000 304.049990 319.250662 :RTO004: 4 321.193685 0.000000 350518.808713 350840.002397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213768 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001728 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002675 :DIS : CHARGE DISTANCE ( 0.0014430 for atom 1 spin 1) 0.0004851 :BIG check (qbig,qrms,qtot) 0.481D-03 0.523D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10799 DISTAN 0.0001772 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004100 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9068 Expected 0.3908 Next 0.4898 All 0.9903 :INFO : Bounds 0.514D-01 0.200D+00 0.204D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.759 RED 0.907 PRED 0.391 NEXT 0.490 :INFO : DMIXM and Projections 0.514D-01 0.490D+00 :DIRP : |BROYD|= 0.996D-03 |PRATT|= 0.168D-03 ANGLE= 108.6 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.900D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.210 0.000 0.000 160.210 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.562 0.000 0.000 120.562 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.210 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.562 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.562000000 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 = 0.55084E+00 :EFG001: EFG = 0.88300 *10**21 V / m**2 V20 TOT/SRF= 0.76470 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44150 0.00000 0.00000 -0.44150 0.00000 0.00000 0.00000 -0.44150 0.00000 0.00000 -0.44150 0.00000 0.00000 0.00000 0.88300 0.00000 0.00000 0.88300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.80291 *10**21 V / m**2 V20 TOT/SRF= -1.56136 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90145 0.00000 0.00000 0.90145 0.00000 0.00000 0.00000 0.90145 0.00000 0.00000 0.90145 0.00000 0.00000 0.00000 -1.80291 0.00000 0.00000 -1.80291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63959E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -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 -0.53980 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 = 0.90261E-01 :EFG004: EFG = 3.50630 *10**21 V / m**2 V20 TOT/SRF= 3.03655 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75315 0.00000 0.00000 -1.75315 0.00000 0.00000 0.00000 -1.75315 0.00000 0.00000 -1.75315 0.00000 0.00000 0.00000 3.50630 0.00000 0.00000 3.50630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.334 0.000 0.000 741.334 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 883.131 0.000 0.000 883.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214586E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214586E-02 :DEN : DENSITY INTEGRALS = -19163.485928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19858 -0.83430 v5,v5c,v5x -1.05146 -0.29108 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63484 v5,v5c,v5x 0.33453 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473137 -3.3473137 -3.3432093 -3.3432093 -3.3376850 :EIG00006: -3.3368134 -1.9686559 -1.9684135 -1.9678727 -1.9678727 :EIG00011: -1.9678154 -1.9678154 -1.9676624 -1.9676424 -1.9668471 :EIG00016: -1.9668014 -1.7309948 -1.7143277 -0.7938760 -0.6957480 :EIG00021: -0.5447825 -0.5447825 -0.5184111 -0.5097236 -0.5097236 :EIG00026: -0.4253559 -0.2544930 -0.1729472 0.2470708 0.2824235 :EIG00031: 0.2865723 0.3043435 0.3043435 0.3375473 0.3375473 :EIG00036: 0.3431109 0.3924577 0.4130867 0.4130867 0.4140992 :EIG00041: 0.4140992 0.4899239 0.5277865 0.5291436 0.5557547 :EIG00046: 0.5557547 0.5702629 0.6799671 0.7542495 0.7542495 :EIG00051: 0.7581969 0.7836412 0.8345311 0.8350447 0.8365687 :EIG00056: 0.8485407 0.8485407 0.8575036 0.8575036 0.8593452 :EIG00061: 0.8625604 0.8672538 0.8672538 0.8746235 0.8831869 :EIG00066: 0.8831869 0.9005550 0.9363935 0.9635080 0.9932396 :EIG00071: 1.0110638 1.0595092 1.0801282 1.0869947 1.0869947 :EIG00076: 1.1078855 1.1078855 1.1831400 1.2509095 1.2509095 :EIG00081: 1.2675047 1.3574296 1.4378308 1.4617684 1.4617684 :EIG00086: 1.5264849 1.5313776 1.5703175 1.5762649 1.5762649 :EIG00091: 1.6789523 1.6789523 1.6922309 1.7607815 1.8687827 :EIG00096: 1.9084289 1.9084289 1.9482743 1.9675887 1.9675887 :EIG00101: 1.9687742 1.9911011 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369626 0.421916 2.00000000 :BAN00039: 39 0.378375 0.439533 2.00000000 :BAN00040: 40 0.401716 0.441247 2.00000000 :BAN00041: 41 0.414099 0.458243 2.00000000 :BAN00042: 42 0.440504 0.494317 2.00000000 :BAN00043: 43 0.451300 0.527789 2.00000000 :BAN00044: 44 0.460405 0.546764 1.98162520 :BAN00045: 45 0.494433 0.557307 1.93404546 :BAN00046: 46 0.496458 0.557307 1.90565319 :BAN00047: 47 0.514649 0.657725 0.09548818 :BAN00048: 48 0.517857 0.681874 0.08318797 :BAN00049: 49 0.593446 0.754249 0.00000000 :BAN00050: 50 0.593912 0.754249 0.00000000 :BAN00051: 51 0.743776 0.835768 0.00000000 :BAN00052: 52 0.783641 0.837098 0.00000000 :BAN00053: 53 0.822487 0.842461 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3053 0.0000 1.2981 1.2756 1.1666 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1201 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.889529 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.799753 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421219 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211278 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495323 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827351170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242474957 Ry :2S 001: 2S -59.166363584 Ry :2PP001: 2P* -50.868596674 Ry :2P 001: 2P -49.951172474 Ry :3S 001: 3S -5.836226861 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.938 0.000 0.000 -581.938 :1S 002: 1S -860.072579853 Ry :2S 002: 2S -108.204960200 Ry :2PP002: 2P* -96.561520330 Ry :2P 002: 2P -93.874235291 Ry :3S 002: 3S -12.961832235 Ry :3PP002: 3P* -9.050791271 Ry :3P 002: 3P -8.681740874 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544838368 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.342 0.000 0.000 -762.342 :1S 004: 1S -2844.675148185 Ry :2S 004: 2S -451.659322631 Ry :2PP004: 2P* -425.873629665 Ry :2P 004: 2P -395.508277228 Ry :3S 004: 3S -95.664132587 Ry :3PP004: 3P* -84.798175209 Ry :3P 004: 3P -78.879687403 Ry :3DD004: 3D* -59.857855881 Ry :3D 004: 3D -58.591696424 Ry :4S 004: 4S -18.370022650 Ry :4PP004: 4P* -14.373214496 Ry :4P 004: 4P -13.115453484 Ry :4DD004: 4D* -6.567039147 Ry :4D 004: 4D -6.348924618 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867202 0.000000 14883.111107 14888.978309 :RTO002: 2 39.250989 0.000000 34991.569656 35030.820645 :RTO003: 3 15.200701 0.000000 304.049979 319.250680 :RTO004: 4 321.196594 0.000000 350518.809809 350840.006403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001217 :DIS : CHARGE DISTANCE ( 0.0012867 for atom 1 spin 1) 0.0004108 :BIG check (qbig,qrms,qtot) 0.429D-03 0.461D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10879 DISTAN 0.0001923 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003824 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 1.0118 Expected 0.4898 Next 0.5595 All 0.9383 :INFO : Bounds 0.548D-01 0.200D+00 0.179D+00 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.737 RED 1.012 PRED 0.490 NEXT 0.559 :INFO : DMIXM and Projections 0.548D-01 0.559D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.193D-03 ANGLE= 82.3 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.900D-03 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213718 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.396 0.000 0.000 159.396 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.789 0.000 0.000 120.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.396 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.789000000 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 = 0.55090E+00 :EFG001: EFG = 0.88571 *10**21 V / m**2 V20 TOT/SRF= 0.76705 -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 -0.44286 0.00000 0.00000 -0.44286 0.00000 0.00000 0.00000 -0.44286 0.00000 0.00000 -0.44286 0.00000 0.00000 0.00000 0.88571 0.00000 0.00000 0.88571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82845 *10**21 V / m**2 V20 TOT/SRF= -1.58348 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91422 0.00000 0.00000 0.91422 0.00000 0.00000 0.00000 0.91422 0.00000 0.00000 0.91422 0.00000 0.00000 0.00000 -1.82845 0.00000 0.00000 -1.82845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08003 *10**21 V / m**2 V20 TOT/SRF= 0.93533 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90227E-01 :EFG004: EFG = 3.50093 *10**21 V / m**2 V20 TOT/SRF= 3.03190 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75047 0.00000 0.00000 -1.75047 0.00000 0.00000 0.00000 -1.75047 0.00000 0.00000 -1.75047 0.00000 0.00000 0.00000 3.50093 0.00000 0.00000 3.50093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.267 0.000 0.000 740.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.536 0.000 0.000 884.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654487E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654487E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214581E-02 :DEN : DENSITY INTEGRALS = -19163.472646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19855 -0.83429 v5,v5c,v5x -1.05139 -0.29103 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473415 -3.3473415 -3.3432374 -3.3432374 -3.3377100 :EIG00006: -3.3368385 -1.9686538 -1.9684114 -1.9678642 -1.9678642 :EIG00011: -1.9678069 -1.9678069 -1.9676599 -1.9676400 -1.9668363 :EIG00016: -1.9667906 -1.7310418 -1.7143746 -0.7939153 -0.6957895 :EIG00021: -0.5448275 -0.5448275 -0.5184502 -0.5097687 -0.5097687 :EIG00026: -0.4253928 -0.2544751 -0.1729353 0.2470477 0.2824320 :EIG00031: 0.2865321 0.3043058 0.3043058 0.3375504 0.3375504 :EIG00036: 0.3431069 0.3924615 0.4130973 0.4130973 0.4140622 :EIG00041: 0.4140622 0.4899174 0.5277734 0.5291346 0.5557556 :EIG00046: 0.5557556 0.5702502 0.6799579 0.7542380 0.7542380 :EIG00051: 0.7581685 0.7836048 0.8345224 0.8349846 0.8365638 :EIG00056: 0.8484808 0.8484808 0.8574486 0.8574486 0.8592877 :EIG00061: 0.8625147 0.8671960 0.8671960 0.8745668 0.8831249 :EIG00066: 0.8831249 0.9005172 0.9363489 0.9634731 0.9932079 :EIG00071: 1.0110225 1.0595069 1.0801118 1.0869858 1.0869858 :EIG00076: 1.1078634 1.1078634 1.1831211 1.2508930 1.2508930 :EIG00081: 1.2674867 1.3574234 1.4378335 1.4617614 1.4617614 :EIG00086: 1.5264905 1.5313538 1.5703318 1.5762679 1.5762679 :EIG00091: 1.6789304 1.6789304 1.6922447 1.7607726 1.8687798 :EIG00096: 1.9084277 1.9084277 1.9482554 1.9675801 1.9675801 :EIG00101: 1.9687574 1.9910755 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369623 0.421878 2.00000000 :BAN00039: 39 0.378357 0.439530 2.00000000 :BAN00040: 40 0.401679 0.441252 2.00000000 :BAN00041: 41 0.414062 0.458242 2.00000000 :BAN00042: 42 0.440508 0.494310 2.00000000 :BAN00043: 43 0.451294 0.527776 2.00000000 :BAN00044: 44 0.460402 0.546755 1.98162839 :BAN00045: 45 0.494423 0.557308 1.93403328 :BAN00046: 46 0.496451 0.557308 1.90565378 :BAN00047: 47 0.514643 0.657715 0.09549781 :BAN00048: 48 0.517850 0.681865 0.08318983 :BAN00049: 49 0.593435 0.754238 0.00000000 :BAN00050: 50 0.593901 0.754238 0.00000000 :BAN00051: 51 0.743762 0.835714 0.00000000 :BAN00052: 52 0.783605 0.837038 0.00000000 :BAN00053: 53 0.822441 0.842403 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2981 1.2757 1.1667 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3961 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.890599 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.798536 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421238 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211200 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494596 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828751501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242688698 Ry :2S 001: 2S -59.166520534 Ry :2PP001: 2P* -50.868762210 Ry :2P 001: 2P -49.951337221 Ry :3S 001: 3S -5.836259335 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.263 0.000 0.000 -581.263 :1S 002: 1S -860.072581775 Ry :2S 002: 2S -108.204961140 Ry :2PP002: 2P* -96.561521628 Ry :2P 002: 2P -93.874236543 Ry :3S 002: 3S -12.961825920 Ry :3PP002: 3P* -9.050784935 Ry :3P 002: 3P -8.681734401 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544894436 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 -2844.675258515 Ry :2S 004: 2S -451.659427465 Ry :2PP004: 2P* -425.873735619 Ry :2P 004: 2P -395.508382779 Ry :3S 004: 3S -95.664226796 Ry :3PP004: 3P* -84.798269987 Ry :3P 004: 3P -78.879781521 Ry :3DD004: 3D* -59.857951600 Ry :3D 004: 3D -58.591791929 Ry :4S 004: 4S -18.370097955 Ry :4PP004: 4P* -14.373288930 Ry :4P 004: 4P -13.115526719 Ry :4DD004: 4D* -6.567109956 Ry :4D 004: 4D -6.348995032 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866780 0.000000 14883.113857 14888.980637 :RTO002: 2 39.250806 0.000000 34991.569631 35030.820437 :RTO003: 3 15.200731 0.000000 304.050002 319.250733 :RTO004: 4 321.197823 0.000000 350518.813474 350840.011297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212377 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213718 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000649 :DIS : CHARGE DISTANCE ( 0.0009260 for atom 1 spin 1) 0.0003045 :BIG check (qbig,qrms,qtot) 0.309D-03 0.333D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10844 DISTAN 0.0001918 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0003283 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9306 Expected 0.5595 Next 0.3475 All 0.8653 :INFO : Bounds 0.633D-01 0.200D+00 0.288D+00 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 4.669 RED 0.931 PRED 0.559 NEXT 0.348 :INFO : DMIXM and Projections 0.633D-01 0.348D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.220D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.326D-02 |PRATT|= 0.899D-03 ANGLE= 88.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213282 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.004 0.000 0.000 159.004 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.996 0.000 0.000 120.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.004 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.004000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.996000000 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 = 0.55073E+00 :EFG001: EFG = 0.87085 *10**21 V / m**2 V20 TOT/SRF= 0.75418 -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 -0.43542 0.00000 0.00000 -0.43542 0.00000 0.00000 0.00000 -0.43542 0.00000 0.00000 -0.43542 0.00000 0.00000 0.00000 0.87085 0.00000 0.00000 0.87085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34428E+00 :EFG002: EFG = -1.82365 *10**21 V / m**2 V20 TOT/SRF= -1.57933 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91183 0.00000 0.00000 0.91183 0.00000 0.00000 0.00000 0.91183 0.00000 0.00000 0.91183 0.00000 0.00000 0.00000 -1.82365 0.00000 0.00000 -1.82365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63964E+00 :EFG003: EFG = 1.08134 *10**21 V / m**2 V20 TOT/SRF= 0.93647 -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 -0.54067 0.00000 0.00000 -0.54067 0.00000 0.00000 0.00000 -0.54067 0.00000 0.00000 -0.54067 0.00000 0.00000 0.00000 1.08134 0.00000 0.00000 1.08134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90307E-01 :EFG004: EFG = 3.51613 *10**21 V / m**2 V20 TOT/SRF= 3.04506 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75806 0.00000 0.00000 -1.75806 0.00000 0.00000 0.00000 -1.75806 0.00000 0.00000 -1.75806 0.00000 0.00000 0.00000 3.51613 0.00000 0.00000 3.51613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.413 0.000 0.000 744.413 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 882.765 0.000 0.000 882.765 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654327E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214905E-02 :DEN : DENSITY INTEGRALS = -19163.485508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19863 -0.83430 v5,v5c,v5x -1.05158 -0.29122 -0.76036 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473591 -3.3473591 -3.3432545 -3.3432545 -3.3376916 :EIG00006: -3.3368200 -1.9687188 -1.9684764 -1.9679323 -1.9679323 :EIG00011: -1.9678750 -1.9678750 -1.9677251 -1.9677052 -1.9669051 :EIG00016: -1.9668594 -1.7309529 -1.7142862 -0.7938353 -0.6957059 :EIG00021: -0.5447371 -0.5447371 -0.5183769 -0.5096787 -0.5096787 :EIG00026: -0.4253270 -0.2545565 -0.1729980 0.2470842 0.2823916 :EIG00031: 0.2866159 0.3043829 0.3043829 0.3375107 0.3375107 :EIG00036: 0.3430771 0.3923853 0.4130342 0.4130342 0.4141327 :EIG00041: 0.4141327 0.4899051 0.5277237 0.5291366 0.5557141 :EIG00046: 0.5557141 0.5702058 0.6799650 0.7542318 0.7542318 :EIG00051: 0.7582194 0.7836710 0.8344817 0.8350890 0.8365506 :EIG00056: 0.8485839 0.8485839 0.8575396 0.8575396 0.8593860 :EIG00061: 0.8625839 0.8672902 0.8672902 0.8746610 0.8832298 :EIG00066: 0.8832298 0.9005992 0.9364153 0.9635394 0.9932576 :EIG00071: 1.0111093 1.0594954 1.0801498 1.0869863 1.0869863 :EIG00076: 1.1078947 1.1078947 1.1831574 1.2509102 1.2509102 :EIG00081: 1.2675168 1.3574180 1.4378220 1.4617628 1.4617628 :EIG00086: 1.5264405 1.5313959 1.5702774 1.5762439 1.5762439 :EIG00091: 1.6789686 1.6789686 1.6921650 1.7607858 1.8687697 :EIG00096: 1.9084128 1.9084128 1.9482986 1.9675878 1.9675878 :EIG00101: 1.9687769 1.9911095 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421951 2.00000000 :BAN00039: 39 0.378369 0.439499 2.00000000 :BAN00040: 40 0.401748 0.441202 2.00000000 :BAN00041: 41 0.414133 0.458188 2.00000000 :BAN00042: 42 0.440457 0.494298 2.00000000 :BAN00043: 43 0.451280 0.527726 2.00000000 :BAN00044: 44 0.460387 0.546760 1.98159794 :BAN00045: 45 0.494390 0.557267 1.93408530 :BAN00046: 46 0.496419 0.557267 1.90558879 :BAN00047: 47 0.514604 0.657708 0.09551000 :BAN00048: 48 0.517819 0.681866 0.08321798 :BAN00049: 49 0.593403 0.754232 0.00000000 :BAN00050: 50 0.593869 0.754232 0.00000000 :BAN00051: 51 0.743763 0.835805 0.00000000 :BAN00052: 52 0.783671 0.837141 0.00000000 :BAN00053: 53 0.822519 0.842503 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1926 0.0261 2.1185 4.3054 0.0000 1.2980 1.2758 1.1667 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.899293 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0129 -0.3713 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.797236 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421206 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211200 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 0.3840 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.496781 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828938654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242505968 Ry :2S 001: 2S -59.166371897 Ry :2PP001: 2P* -50.868607180 Ry :2P 001: 2P -49.951182796 Ry :3S 001: 3S -5.836255527 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.574 0.000 0.000 -583.574 :1S 002: 1S -860.072643447 Ry :2S 002: 2S -108.205024605 Ry :2PP002: 2P* -96.561584667 Ry :2P 002: 2P -93.874299635 Ry :3S 002: 3S -12.961893329 Ry :3PP002: 3P* -9.050852247 Ry :3P 002: 3P -8.681801723 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544807884 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.972 0.000 0.000 -761.972 :1S 004: 1S -2844.675106705 Ry :2S 004: 2S -451.659281480 Ry :2PP004: 2P* -425.873588431 Ry :2P 004: 2P -395.508236023 Ry :3S 004: 3S -95.664092656 Ry :3PP004: 3P* -84.798135210 Ry :3P 004: 3P -78.879647484 Ry :3DD004: 3D* -59.857815745 Ry :3D 004: 3D -58.591656314 Ry :4S 004: 4S -18.369984290 Ry :4PP004: 4P* -14.373176045 Ry :4P 004: 4P -13.115414967 Ry :4DD004: 4D* -6.567000372 Ry :4D 004: 4D -6.348885815 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867610 0.000000 14883.110578 14888.978188 :RTO002: 2 39.252013 0.000000 34991.569764 35030.821777 :RTO003: 3 15.200745 0.000000 304.049989 319.250734 :RTO004: 4 321.196305 0.000000 350518.810273 350840.006577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212057 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213282 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001583 :DIS : CHARGE DISTANCE ( 0.0013739 for atom 1 spin 1) 0.0004266 :BIG check (qbig,qrms,qtot) 0.458D-03 0.491D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10709 DISTAN 0.0001654 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003978 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0518 Expected 0.3475 Next 0.2831 All 1.1937 :INFO : Bounds 0.531D-01 0.200D+00 0.353D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.693 RED 1.052 PRED 0.348 NEXT 0.283 :INFO : DMIXM and Projections 0.531D-01 0.283D+00 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.160D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.899D-03 ANGLE= 87.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213330 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.839 0.000 0.000 160.839 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.793 0.000 0.000 120.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.839 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.839000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.793000000 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 = 0.55072E+00 :EFG001: EFG = 0.87126 *10**21 V / m**2 V20 TOT/SRF= 0.75453 -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 -0.43563 0.00000 0.00000 -0.43563 0.00000 0.00000 0.00000 -0.43563 0.00000 0.00000 -0.43563 0.00000 0.00000 0.00000 0.87126 0.00000 0.00000 0.87126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.81941 *10**21 V / m**2 V20 TOT/SRF= -1.57565 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90970 0.00000 0.00000 0.90970 0.00000 0.00000 0.00000 0.90970 0.00000 0.00000 0.90970 0.00000 0.00000 0.00000 -1.81941 0.00000 0.00000 -1.81941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63965E+00 :EFG003: EFG = 1.08109 *10**21 V / m**2 V20 TOT/SRF= 0.93625 -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 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 1.08109 0.00000 0.00000 1.08109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90311E-01 :EFG004: EFG = 3.51587 *10**21 V / m**2 V20 TOT/SRF= 3.04484 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75794 0.00000 0.00000 -1.75794 0.00000 0.00000 0.00000 -1.75794 0.00000 0.00000 -1.75794 0.00000 0.00000 0.00000 3.51587 0.00000 0.00000 3.51587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.441 0.000 0.000 744.441 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 882.417 0.000 0.000 882.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654413E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654413E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214845E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214845E-02 :DEN : DENSITY INTEGRALS = -19163.487982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19864 -0.29121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19864 -0.83430 v5,v5c,v5x -1.05158 -0.29121 -0.76036 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63484 v5,v5c,v5x 0.33452 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473570 -3.3473570 -3.3432523 -3.3432523 -3.3376914 :EIG00006: -3.3368197 -1.9687236 -1.9684812 -1.9679377 -1.9679377 :EIG00011: -1.9678804 -1.9678804 -1.9677300 -1.9677101 -1.9669108 :EIG00016: -1.9668651 -1.7309425 -1.7142758 -0.7938268 -0.6956967 :EIG00021: -0.5447284 -0.5447284 -0.5183684 -0.5096700 -0.5096700 :EIG00026: -0.4253187 -0.2545593 -0.1730019 0.2470883 0.2823887 :EIG00031: 0.2866234 0.3043907 0.3043907 0.3375091 0.3375091 :EIG00036: 0.3430784 0.3923852 0.4130317 0.4130317 0.4141406 :EIG00041: 0.4141406 0.4899036 0.5277252 0.5291349 0.5557127 :EIG00046: 0.5557127 0.5702068 0.6799651 0.7542305 0.7542305 :EIG00051: 0.7582230 0.7836778 0.8344827 0.8351040 0.8365515 :EIG00056: 0.8485983 0.8485983 0.8575534 0.8575534 0.8593998 :EIG00061: 0.8625955 0.8673052 0.8673052 0.8746753 0.8832451 :EIG00066: 0.8832451 0.9006046 0.9364271 0.9635458 0.9932648 :EIG00071: 1.0111161 1.0594966 1.0801514 1.0869881 1.0869881 :EIG00076: 1.1078993 1.1078993 1.1831593 1.2509126 1.2509126 :EIG00081: 1.2675199 1.3574183 1.4378190 1.4617638 1.4617638 :EIG00086: 1.5264383 1.5313986 1.5702738 1.5762435 1.5762435 :EIG00091: 1.6789714 1.6789714 1.6921647 1.7607856 1.8687700 :EIG00096: 1.9084126 1.9084126 1.9483000 1.9675878 1.9675878 :EIG00101: 1.9687796 1.9911146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421959 2.00000000 :BAN00039: 39 0.378372 0.439498 2.00000000 :BAN00040: 40 0.401756 0.441201 2.00000000 :BAN00041: 41 0.414141 0.458188 2.00000000 :BAN00042: 42 0.440456 0.494296 2.00000000 :BAN00043: 43 0.451278 0.527728 2.00000000 :BAN00044: 44 0.460386 0.546758 1.98159871 :BAN00045: 45 0.494390 0.557265 1.93408525 :BAN00046: 46 0.496419 0.557265 1.90559190 :BAN00047: 47 0.514604 0.657708 0.09550814 :BAN00048: 48 0.517819 0.681866 0.08321600 :BAN00049: 49 0.593403 0.754230 0.00000000 :BAN00050: 50 0.593869 0.754230 0.00000000 :BAN00051: 51 0.743762 0.835818 0.00000000 :BAN00052: 52 0.783678 0.837156 0.00000000 :BAN00053: 53 0.822530 0.842517 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1926 0.0261 2.1185 4.3054 0.0000 1.2980 1.2758 1.1667 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.898706 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0129 -0.3713 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.797502 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421195 :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 1.4813 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211277 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 5.0452 0.3840 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.496801 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828800765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242482635 Ry :2S 001: 2S -59.166357367 Ry :2PP001: 2P* -50.868591435 Ry :2P 001: 2P -49.951167161 Ry :3S 001: 3S -5.836253606 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.613 0.000 0.000 -583.613 :1S 002: 1S -860.072649234 Ry :2S 002: 2S -108.205029850 Ry :2PP002: 2P* -96.561589976 Ry :2P 002: 2P -93.874304936 Ry :3S 002: 3S -12.961898623 Ry :3PP002: 3P* -9.050857543 Ry :3P 002: 3P -8.681807026 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544794424 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.685 0.000 0.000 -761.685 :1S 004: 1S -2844.675080091 Ry :2S 004: 2S -451.659255350 Ry :2PP004: 2P* -425.873562201 Ry :2P 004: 2P -395.508209829 Ry :3S 004: 3S -95.664067780 Ry :3PP004: 3P* -84.798110260 Ry :3P 004: 3P -78.879622637 Ry :3DD004: 3D* -59.857790672 Ry :3D 004: 3D -58.591631272 Ry :4S 004: 4S -18.369963630 Ry :4PP004: 4P* -14.373155665 Ry :4P 004: 4P -13.115394941 Ry :4DD004: 4D* -6.566981140 Ry :4D 004: 4D -6.348866707 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867634 0.000000 14883.110288 14888.977922 :RTO002: 2 39.252077 0.000000 34991.569812 35030.821890 :RTO003: 3 15.200727 0.000000 304.049985 319.250712 :RTO004: 4 321.195797 0.000000 350518.809498 350840.005295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211952 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213330 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0014051 for atom 1 spin 1) 0.0004427 :BIG check (qbig,qrms,qtot) 0.468D-03 0.503D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10730 DISTAN 0.0001656 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004024 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 1.0061 Expected 0.2831 Next 0.2019 All 1.0111 :INFO : Bounds 0.525D-01 0.200D+00 0.495D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.723 RED 1.006 PRED 0.283 NEXT 0.202 :INFO : DMIXM and Projections 0.525D-01 0.202D+00 :DIRP : |BROYD|= 0.160D-02 |PRATT|= 0.159D-03 ANGLE= 83.3 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.899D-03 ANGLE= 113.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213085 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.828 0.000 0.000 160.828 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.732 0.000 0.000 120.732 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.828 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.732 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.828000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.732000000 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 = 0.55072E+00 :EFG001: EFG = 0.87760 *10**21 V / m**2 V20 TOT/SRF= 0.76002 -0.03477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43880 0.00000 0.00000 -0.43880 0.00000 0.00000 0.00000 -0.43880 0.00000 0.00000 -0.43880 0.00000 0.00000 0.00000 0.87760 0.00000 0.00000 0.87760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.82013 *10**21 V / m**2 V20 TOT/SRF= -1.57628 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91007 0.00000 0.00000 0.91007 0.00000 0.00000 0.00000 0.91007 0.00000 0.00000 0.91007 0.00000 0.00000 0.00000 -1.82013 0.00000 0.00000 -1.82013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08332 *10**21 V / m**2 V20 TOT/SRF= 0.93818 -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 -0.54166 0.00000 0.00000 -0.54166 0.00000 0.00000 0.00000 -0.54166 0.00000 0.00000 -0.54166 0.00000 0.00000 0.00000 1.08332 0.00000 0.00000 1.08332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90306E-01 :EFG004: EFG = 3.51962 *10**21 V / m**2 V20 TOT/SRF= 3.04808 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75981 0.00000 0.00000 -1.75981 0.00000 0.00000 0.00000 -1.75981 0.00000 0.00000 -1.75981 0.00000 0.00000 0.00000 3.51962 0.00000 0.00000 3.51962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.150 0.000 0.000 744.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.420 0.000 0.000 883.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566583E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653940E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653940E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215500E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215500E-02 :DEN : DENSITY INTEGRALS = -19163.486835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19861 -0.83430 v5,v5c,v5x -1.05159 -0.29125 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63484 v5,v5c,v5x 0.33453 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473260 -3.3473260 -3.3432211 -3.3432211 -3.3376966 :EIG00006: -3.3368250 -1.9686933 -1.9684509 -1.9679096 -1.9679096 :EIG00011: -1.9678524 -1.9678524 -1.9676998 -1.9676798 -1.9668834 :EIG00016: -1.9668377 -1.7309649 -1.7142979 -0.7938506 -0.6957241 :EIG00021: -0.5447450 -0.5447450 -0.5183882 -0.5096860 -0.5096860 :EIG00026: -0.4253392 -0.2545502 -0.1729846 0.2470799 0.2823952 :EIG00031: 0.2866021 0.3043702 0.3043702 0.3375140 0.3375140 :EIG00036: 0.3430832 0.3924035 0.4130401 0.4130401 0.4141185 :EIG00041: 0.4141185 0.4899024 0.5277530 0.5291372 0.5557191 :EIG00046: 0.5557191 0.5702344 0.6799676 0.7542446 0.7542446 :EIG00051: 0.7582173 0.7836637 0.8344998 0.8350702 0.8365504 :EIG00056: 0.8485685 0.8485685 0.8575210 0.8575210 0.8593708 :EIG00061: 0.8625684 0.8672696 0.8672696 0.8746412 0.8832131 :EIG00066: 0.8832131 0.9005984 0.9363983 0.9635329 0.9932462 :EIG00071: 1.0111061 1.0594878 1.0801476 1.0869850 1.0869850 :EIG00076: 1.1078893 1.1078893 1.1831575 1.2509096 1.2509096 :EIG00081: 1.2675095 1.3574237 1.4378292 1.4617619 1.4617619 :EIG00086: 1.5264544 1.5313943 1.5702861 1.5762434 1.5762434 :EIG00091: 1.6789675 1.6789675 1.6921636 1.7607864 1.8687698 :EIG00096: 1.9084131 1.9084131 1.9482959 1.9675915 1.9675915 :EIG00101: 1.9687743 1.9911075 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369603 0.421936 2.00000000 :BAN00039: 39 0.378367 0.439503 2.00000000 :BAN00040: 40 0.401733 0.441204 2.00000000 :BAN00041: 41 0.414119 0.458201 2.00000000 :BAN00042: 42 0.440460 0.494294 2.00000000 :BAN00043: 43 0.451286 0.527756 2.00000000 :BAN00044: 44 0.460391 0.546760 1.98161233 :BAN00045: 45 0.494408 0.557271 1.93409415 :BAN00046: 46 0.496429 0.557271 1.90562610 :BAN00047: 47 0.514624 0.657719 0.09548191 :BAN00048: 48 0.517832 0.681871 0.08318550 :BAN00049: 49 0.593419 0.754245 0.00000000 :BAN00050: 50 0.593885 0.754245 0.00000000 :BAN00051: 51 0.743775 0.835789 0.00000000 :BAN00052: 52 0.783664 0.837124 0.00000000 :BAN00053: 53 0.822508 0.842486 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3054 0.0000 1.2981 1.2757 1.1666 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1202 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.887365 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.797947 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421247 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210863 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498944 :PCS004: PARTIAL 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 3.3657 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495692 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828375803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242358540 Ry :2S 001: 2S -59.166265182 Ry :2PP001: 2P* -50.868494457 Ry :2P 001: 2P -49.951070614 Ry :3S 001: 3S -5.836232288 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.402 0.000 0.000 -583.402 :1S 002: 1S -860.072620733 Ry :2S 002: 2S -108.205001292 Ry :2PP002: 2P* -96.561561413 Ry :2P 002: 2P -93.874276371 Ry :3S 002: 3S -12.961869676 Ry :3PP002: 3P* -9.050828581 Ry :3P 002: 3P -8.681778046 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544835379 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.523 0.000 0.000 -762.523 :1S 004: 1S -2844.675131195 Ry :2S 004: 2S -451.659307297 Ry :2PP004: 2P* -425.873613943 Ry :2P 004: 2P -395.508261639 Ry :3S 004: 3S -95.664120761 Ry :3PP004: 3P* -84.798163214 Ry :3P 004: 3P -78.879675558 Ry :3DD004: 3D* -59.857843564 Ry :3D 004: 3D -58.591684166 Ry :4S 004: 4S -18.370010973 Ry :4PP004: 4P* -14.373202390 Ry :4P 004: 4P -13.115440946 Ry :4DD004: 4D* -6.567025340 Ry :4D 004: 4D -6.348910642 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867855 0.000000 14883.108946 14888.976801 :RTO002: 2 39.251604 0.000000 34991.569627 35030.821231 :RTO003: 3 15.200799 0.000000 304.049996 319.250795 :RTO004: 4 321.197127 0.000000 350518.811664 350840.008790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213085 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000964 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000755 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001282 :DIS : CHARGE DISTANCE ( 0.0016806 for atom 1 spin 1) 0.0004952 :BIG check (qbig,qrms,qtot) 0.560D-03 0.597D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10626 DISTAN 0.0001836 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004544 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 1.1192 Expected 0.2019 Next 0.2022 All 1.1287 :INFO : Bounds 0.465D-01 0.200D+00 0.495D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 4.759 RED 1.119 PRED 0.202 NEXT 0.202 :INFO : DMIXM and Projections 0.465D-01 0.202D+00 :DIRP : |BROYD|= 0.281D-03 |PRATT|= 0.157D-03 ANGLE= 80.3 DEGREES :DIRB : |BROYD|= 0.782D-03 |PRATT|= 0.900D-03 ANGLE= 69.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213140 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.748 0.000 0.000 160.748 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.897 0.000 0.000 120.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.748 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.897 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.748000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.897000000 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 = 0.55073E+00 :EFG001: EFG = 0.87601 *10**21 V / m**2 V20 TOT/SRF= 0.75865 -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 -0.43801 0.00000 0.00000 -0.43801 0.00000 0.00000 0.00000 -0.43801 0.00000 0.00000 -0.43801 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 = 0.34429E+00 :EFG002: EFG = -1.82295 *10**21 V / m**2 V20 TOT/SRF= -1.57872 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91148 0.00000 0.00000 0.91148 0.00000 0.00000 0.00000 0.91148 0.00000 0.00000 0.91148 0.00000 0.00000 0.00000 -1.82295 0.00000 0.00000 -1.82295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.08291 *10**21 V / m**2 V20 TOT/SRF= 0.93782 -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 -0.54145 0.00000 0.00000 -0.54145 0.00000 0.00000 0.00000 -0.54145 0.00000 0.00000 -0.54145 0.00000 0.00000 0.00000 1.08291 0.00000 0.00000 1.08291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90301E-01 :EFG004: EFG = 3.51860 *10**21 V / m**2 V20 TOT/SRF= 3.04719 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75930 0.00000 0.00000 -1.75930 0.00000 0.00000 0.00000 -1.75930 0.00000 0.00000 -1.75930 0.00000 0.00000 0.00000 3.51860 0.00000 0.00000 3.51860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.947 0.000 0.000 743.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.389 0.000 0.000 883.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653982E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215390E-02 :DEN : DENSITY INTEGRALS = -19163.485287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19861 -0.83430 v5,v5c,v5x -1.05158 -0.29123 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63484 v5,v5c,v5x 0.33453 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473325 -3.3473325 -3.3432277 -3.3432277 -3.3376939 :EIG00006: -3.3368222 -1.9686950 -1.9684526 -1.9679103 -1.9679103 :EIG00011: -1.9678530 -1.9678530 -1.9677013 -1.9676814 -1.9668837 :EIG00016: -1.9668380 -1.7309703 -1.7143034 -0.7938519 -0.6957241 :EIG00021: -0.5447505 -0.5447505 -0.5183922 -0.5096918 -0.5096918 :EIG00026: -0.4253416 -0.2545468 -0.1729835 0.2470791 0.2823977 :EIG00031: 0.2866009 0.3043688 0.3043688 0.3375166 0.3375166 :EIG00036: 0.3430836 0.3924036 0.4130432 0.4130432 0.4141182 :EIG00041: 0.4141182 0.4899056 0.5277485 0.5291387 0.5557215 :EIG00046: 0.5557215 0.5702304 0.6799671 0.7542431 0.7542431 :EIG00051: 0.7582144 0.7836598 0.8344976 0.8350642 0.8365510 :EIG00056: 0.8485617 0.8485617 0.8575156 0.8575156 0.8593643 :EIG00061: 0.8625642 0.8672641 0.8672641 0.8746359 0.8832063 :EIG00066: 0.8832063 0.9005928 0.9363949 0.9635292 0.9932442 :EIG00071: 1.0111005 1.0594901 1.0801465 1.0869850 1.0869850 :EIG00076: 1.1078878 1.1078878 1.1831561 1.2509086 1.2509086 :EIG00081: 1.2675095 1.3574228 1.4378294 1.4617618 1.4617618 :EIG00086: 1.5264548 1.5313920 1.5702881 1.5762453 1.5762453 :EIG00091: 1.6789657 1.6789657 1.6921681 1.7607860 1.8687708 :EIG00096: 1.9084141 1.9084141 1.9482943 1.9675909 1.9675909 :EIG00101: 1.9687734 1.9911053 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369604 0.421936 2.00000000 :BAN00039: 39 0.378367 0.439505 2.00000000 :BAN00040: 40 0.401733 0.441208 2.00000000 :BAN00041: 41 0.414118 0.458202 2.00000000 :BAN00042: 42 0.440463 0.494298 2.00000000 :BAN00043: 43 0.451286 0.527751 2.00000000 :BAN00044: 44 0.460391 0.546762 1.98160958 :BAN00045: 45 0.494407 0.557274 1.93408851 :BAN00046: 46 0.496430 0.557274 1.90561795 :BAN00047: 47 0.514622 0.657717 0.09548964 :BAN00048: 48 0.517831 0.681870 0.08319432 :BAN00049: 49 0.593417 0.754243 0.00000000 :BAN00050: 50 0.593884 0.754243 0.00000000 :BAN00051: 51 0.743773 0.835784 0.00000000 :BAN00052: 52 0.783660 0.837118 0.00000000 :BAN00053: 53 0.822503 0.842480 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3054 0.0000 1.2981 1.2757 1.1666 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1202 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.890424 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0129 -0.3713 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.797781 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421235 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210924 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 0.1629 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495775 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828482006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242402476 Ry :2S 001: 2S -59.166297373 Ry :2PP001: 2P* -50.868528456 Ry :2P 001: 2P -49.951104447 Ry :3S 001: 3S -5.836236879 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.279 0.000 0.000 -583.279 :1S 002: 1S -860.072620783 Ry :2S 002: 2S -108.205001819 Ry :2PP002: 2P* -96.561561875 Ry :2P 002: 2P -93.874276842 Ry :3S 002: 3S -12.961870628 Ry :3PP002: 3P* -9.050829535 Ry :3P 002: 3P -8.681779006 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544831022 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.494 0.000 0.000 -762.494 :1S 004: 1S -2844.675139946 Ry :2S 004: 2S -451.659315880 Ry :2PP004: 2P* -425.873622569 Ry :2P 004: 2P -395.508270251 Ry :3S 004: 3S -95.664128806 Ry :3PP004: 3P* -84.798171288 Ry :3P 004: 3P -78.879683595 Ry :3DD004: 3D* -59.857851693 Ry :3D 004: 3D -58.591692283 Ry :4S 004: 4S -18.370017826 Ry :4PP004: 4P* -14.373209195 Ry :4P 004: 4P -13.115447683 Ry :4DD004: 4D* -6.567031954 Ry :4D 004: 4D -6.348917234 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867753 0.000000 14883.109501 14888.977253 :RTO002: 2 39.251637 0.000000 34991.569624 35030.821261 :RTO003: 3 15.200779 0.000000 304.049992 319.250770 :RTO004: 4 321.197269 0.000000 350518.811614 350840.008883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213140 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000907 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001208 :DIS : CHARGE DISTANCE ( 0.0015857 for atom 1 spin 1) 0.0004712 :BIG check (qbig,qrms,qtot) 0.529D-03 0.564D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10639 DISTAN 0.0001792 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004388 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.9709 Expected 0.2022 Next 0.3255 All 0.9660 :INFO : Bounds 0.481D-01 0.200D+00 0.307D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 0.971 PRED 0.202 NEXT 0.326 :INFO : DMIXM and Projections 0.481D-01 0.326D+00 :DIRP : |BROYD|= 0.286D-02 |PRATT|= 0.160D-03 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.722D-02 |PRATT|= 0.900D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213174 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967100 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.668 0.000 0.000 160.668 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.895 0.000 0.000 120.895 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.668 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.895 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.895000000 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 = 0.55074E+00 :EFG001: EFG = 0.87639 *10**21 V / m**2 V20 TOT/SRF= 0.75897 -0.03482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43819 0.00000 0.00000 -0.43819 0.00000 0.00000 0.00000 -0.43819 0.00000 0.00000 -0.43819 0.00000 0.00000 0.00000 0.87639 0.00000 0.00000 0.87639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34426E+00 :EFG002: EFG = -1.84741 *10**21 V / m**2 V20 TOT/SRF= -1.59990 -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 0.92370 0.00000 0.00000 0.92370 0.00000 0.00000 0.00000 0.92370 0.00000 0.00000 0.92370 0.00000 0.00000 0.00000 -1.84741 0.00000 0.00000 -1.84741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63959E+00 :EFG003: EFG = 1.08071 *10**21 V / m**2 V20 TOT/SRF= 0.93592 -0.09369 V22 TOT/SRF= 0.00000 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 1.08071 0.00000 0.00000 1.08071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90282E-01 :EFG004: EFG = 3.50336 *10**21 V / m**2 V20 TOT/SRF= 3.03400 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75168 0.00000 0.00000 -1.75168 0.00000 0.00000 0.00000 -1.75168 0.00000 0.00000 -1.75168 0.00000 0.00000 0.00000 3.50336 0.00000 0.00000 3.50336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 746.527 0.000 0.000 746.527 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 886.018 0.000 0.000 886.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214192E-02 :DEN : DENSITY INTEGRALS = -19163.465342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05152 -0.29117 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63482 v5,v5c,v5x 0.33449 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474135 -3.3474135 -3.3433092 -3.3433092 -3.3377333 :EIG00006: -3.3368617 -1.9687300 -1.9684876 -1.9679357 -1.9679357 :EIG00011: -1.9678784 -1.9678784 -1.9677363 -1.9677163 -1.9669055 :EIG00016: -1.9668598 -1.7309837 -1.7143151 -0.7939090 -0.6958061 :EIG00021: -0.5447713 -0.5447713 -0.5184028 -0.5097099 -0.5097099 :EIG00026: -0.4253731 -0.2545617 -0.1730016 0.2470329 0.2823905 :EIG00031: 0.2865369 0.3043074 0.3043074 0.3374941 0.3374941 :EIG00036: 0.3430454 0.3923577 0.4130229 0.4130229 0.4140472 :EIG00041: 0.4140472 0.4898910 0.5276885 0.5291260 0.5556948 :EIG00046: 0.5556948 0.5701628 0.6799472 0.7542088 0.7542088 :EIG00051: 0.7581985 0.7836451 0.8344503 0.8350402 0.8365336 :EIG00056: 0.8485384 0.8485384 0.8575021 0.8575021 0.8593471 :EIG00061: 0.8625543 0.8672507 0.8672507 0.8746199 0.8831810 :EIG00066: 0.8831810 0.9005729 0.9363774 0.9635095 0.9932264 :EIG00071: 1.0110772 1.0594862 1.0801247 1.0869660 1.0869660 :EIG00076: 1.1078648 1.1078648 1.1831224 1.2508825 1.2508825 :EIG00081: 1.2674889 1.3573991 1.4378182 1.4617521 1.4617521 :EIG00086: 1.5264187 1.5313740 1.5702720 1.5762322 1.5762322 :EIG00091: 1.6789344 1.6789344 1.6921545 1.7607780 1.8687497 :EIG00096: 1.9084010 1.9084010 1.9482864 1.9675662 1.9675662 :EIG00101: 1.9687538 1.9910675 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369575 0.421866 2.00000000 :BAN00039: 39 0.378318 0.439482 2.00000000 :BAN00040: 40 0.401663 0.441188 2.00000000 :BAN00041: 41 0.414047 0.458161 2.00000000 :BAN00042: 42 0.440438 0.494282 2.00000000 :BAN00043: 43 0.451261 0.527691 2.00000000 :BAN00044: 44 0.460365 0.546746 1.98159050 :BAN00045: 45 0.494360 0.557246 1.93409734 :BAN00046: 46 0.496394 0.557246 1.90556790 :BAN00047: 47 0.514582 0.657689 0.09552146 :BAN00048: 48 0.517795 0.681847 0.08322279 :BAN00049: 49 0.593368 0.754209 0.00000000 :BAN00050: 50 0.593834 0.754209 0.00000000 :BAN00051: 51 0.743741 0.835762 0.00000000 :BAN00052: 52 0.783645 0.837095 0.00000000 :BAN00053: 53 0.822485 0.842457 0.00000000 Energy to separate low and high energystates: 0.16769 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1928 0.0261 2.1185 4.3053 0.0000 1.2980 1.2759 1.1668 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1204 0.4812 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.902260 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0129 -0.3712 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.794703 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 4.4964 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210885 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498869 :PCS004: PARTIAL 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.498941 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831907036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242936575 Ry :2S 001: 2S -59.166647956 Ry :2PP001: 2P* -50.868904239 Ry :2P 001: 2P -49.951477970 Ry :3S 001: 3S -5.836311696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.876 0.000 0.000 -584.876 :1S 002: 1S -860.072673363 Ry :2S 002: 2S -108.205049551 Ry :2PP002: 2P* -96.561610894 Ry :2P 002: 2P -93.874325699 Ry :3S 002: 3S -12.961898962 Ry :3PP002: 3P* -9.050857945 Ry :3P 002: 3P -8.681807141 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545016053 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.787 0.000 0.000 -764.787 :1S 004: 1S -2844.675271613 Ry :2S 004: 2S -451.659426103 Ry :2PP004: 2P* -425.873737206 Ry :2P 004: 2P -395.508383313 Ry :3S 004: 3S -95.664201198 Ry :3PP004: 3P* -84.798245604 Ry :3P 004: 3P -78.879755903 Ry :3DD004: 3D* -59.857929202 Ry :3D 004: 3D -58.591769096 Ry :4S 004: 4S -18.370048151 Ry :4PP004: 4P* -14.373238606 Ry :4P 004: 4P -13.115475462 Ry :4DD004: 4D* -6.567057301 Ry :4D 004: 4D -6.348942098 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867167 0.000000 14883.115685 14888.982852 :RTO002: 2 39.251923 0.000000 34991.570073 35030.821996 :RTO003: 3 15.201119 0.000000 304.050114 319.251233 :RTO004: 4 321.195860 0.000000 350518.817403 350840.013263 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263212 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214114 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213174 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967100 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001894 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002697 :DIS : CHARGE DISTANCE ( 0.0006892 for atom 1 spin 1) 0.0003102 :BIG check (qbig,qrms,qtot) 0.230D-03 0.272D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10779 DISTAN 0.0001755 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002359 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.7900 Expected 0.3255 Next 0.7700 All 0.5561 :INFO : Bounds 0.866D-01 0.200D+00 0.130D+00 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.683 RED 0.790 PRED 0.326 NEXT 0.770 :INFO : DMIXM and Projections 0.866D-01 0.770D+00 :DIRP : |BROYD|= 0.215D-02 |PRATT|= 0.276D-03 ANGLE= 101.9 DEGREES :DIRB : |BROYD|= 0.476D-02 |PRATT|= 0.899D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4240479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.651 0.000 0.000 161.651 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.231 0.000 0.000 121.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.651 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.651000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.231000000 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 = 0.55083E+00 :EFG001: EFG = 0.88557 *10**21 V / m**2 V20 TOT/SRF= 0.76693 -0.03472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44279 0.00000 0.00000 -0.44279 0.00000 0.00000 0.00000 -0.44279 0.00000 0.00000 -0.44279 0.00000 0.00000 0.00000 0.88557 0.00000 0.00000 0.88557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.84215 *10**21 V / m**2 V20 TOT/SRF= -1.59535 -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 0.92108 0.00000 0.00000 0.92108 0.00000 0.00000 0.00000 0.92108 0.00000 0.00000 0.92108 0.00000 0.00000 0.00000 -1.84215 0.00000 0.00000 -1.84215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.07915 *10**21 V / m**2 V20 TOT/SRF= 0.93457 -0.09367 V22 TOT/SRF= 0.00000 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 = 0.90233E-01 :EFG004: EFG = 3.48994 *10**21 V / m**2 V20 TOT/SRF= 3.02238 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74497 0.00000 0.00000 -1.74497 0.00000 0.00000 0.00000 -1.74497 0.00000 0.00000 -1.74497 0.00000 0.00000 0.00000 3.48994 0.00000 0.00000 3.48994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.385 0.000 0.000 745.385 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 887.092 0.000 0.000 887.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655573E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213568E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213568E-02 :DEN : DENSITY INTEGRALS = -19163.458360 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19856 -0.83428 v5,v5c,v5x -1.05139 -0.29101 -0.76037 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96928 -0.63481 v5,v5c,v5x 0.33448 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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473936 -3.3473936 -3.3432896 -3.3432896 -3.3377267 :EIG00006: -3.3368552 -1.9687268 -1.9684844 -1.9679304 -1.9679304 :EIG00011: -1.9678731 -1.9678731 -1.9677332 -1.9677133 -1.9668998 :EIG00016: -1.9668541 -1.7310162 -1.7143465 -0.7939552 -0.6958603 :EIG00021: -0.5448123 -0.5448123 -0.5184302 -0.5097498 -0.5097498 :EIG00026: -0.4254032 -0.2545285 -0.1729842 0.2470051 0.2824067 :EIG00031: 0.2864822 0.3042594 0.3042594 0.3375160 0.3375160 :EIG00036: 0.3430616 0.3924059 0.4130531 0.4130531 0.4140036 :EIG00041: 0.4140036 0.4899119 0.5277310 0.5291327 0.5557226 :EIG00046: 0.5557226 0.5701936 0.6799358 0.7542057 0.7542057 :EIG00051: 0.7581743 0.7836182 0.8344736 0.8350083 0.8365357 :EIG00056: 0.8485069 0.8485069 0.8574796 0.8574796 0.8593190 :EIG00061: 0.8625406 0.8672298 0.8672298 0.8745956 0.8831505 :EIG00066: 0.8831505 0.9005277 0.9363646 0.9634772 0.9932105 :EIG00071: 1.0110312 1.0594966 1.0800962 1.0869620 1.0869620 :EIG00076: 1.1078485 1.1078485 1.1830904 1.2508686 1.2508686 :EIG00081: 1.2674723 1.3573954 1.4378106 1.4617473 1.4617473 :EIG00086: 1.5264322 1.5313449 1.5702858 1.5762415 1.5762415 :EIG00091: 1.6789053 1.6789053 1.6921999 1.7607671 1.8687483 :EIG00096: 1.9084037 1.9084037 1.9482601 1.9675493 1.9675493 :EIG00101: 1.9687402 1.9910464 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369587 0.421820 2.00000000 :BAN00039: 39 0.378310 0.439508 2.00000000 :BAN00040: 40 0.401620 0.441223 2.00000000 :BAN00041: 41 0.414004 0.458199 2.00000000 :BAN00042: 42 0.440475 0.494303 2.00000000 :BAN00043: 43 0.451271 0.527734 2.00000000 :BAN00044: 44 0.460365 0.546748 1.98160286 :BAN00045: 45 0.494399 0.557274 1.93405856 :BAN00046: 46 0.496421 0.557274 1.90560088 :BAN00047: 47 0.514609 0.657692 0.09551833 :BAN00048: 48 0.517821 0.681839 0.08321937 :BAN00049: 49 0.593393 0.754206 0.00000000 :BAN00050: 50 0.593860 0.754206 0.00000000 :BAN00051: 51 0.743735 0.835735 0.00000000 :BAN00052: 52 0.783618 0.837063 0.00000000 :BAN00053: 53 0.822460 0.842427 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1184 4.3053 0.0000 1.2980 1.2758 1.1668 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3960 6.1202 0.4812 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.899449 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.796201 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421457 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3258 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210985 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.498333 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832216482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1540744651 = 26.172330312 sum_i Sigma_oo(i)*n(i)/2= 81.9097563735 *n/2= 81.8900321021 :EORB -0.696172993106 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243130946 Ry :2S 001: 2S -59.166773795 Ry :2PP001: 2P* -50.869040074 Ry :2P 001: 2P -49.951612901 Ry :3S 001: 3S -5.836301796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.437 0.000 0.000 -584.437 :1S 002: 1S -860.072692106 Ry :2S 002: 2S -108.205060657 Ry :2PP002: 2P* -96.561623436 Ry :2P 002: 2P -93.874338055 Ry :3S 002: 3S -12.961894881 Ry :3PP002: 3P* -9.050853876 Ry :3P 002: 3P -8.681802870 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545084998 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.765 0.000 0.000 -765.765 :1S 004: 1S -2844.675336433 Ry :2S 004: 2S -451.659479956 Ry :2PP004: 2P* -425.873793278 Ry :2P 004: 2P -395.508438592 Ry :3S 004: 3S -95.664236855 Ry :3PP004: 3P* -84.798282170 Ry :3P 004: 3P -78.879791568 Ry :3DD004: 3D* -59.857967269 Ry :3D 004: 3D -58.591806841 Ry :4S 004: 4S -18.370069208 Ry :4PP004: 4P* -14.373259765 Ry :4P 004: 4P -13.115496486 Ry :4DD004: 4D* -6.567078673 Ry :4D 004: 4D -6.348963464 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866498 0.000000 14883.118820 14888.985319 :RTO002: 2 39.251572 0.000000 34991.570518 35030.822090 :RTO003: 3 15.201141 0.000000 304.050143 319.251284 :RTO004: 4 321.194836 0.000000 350518.819468 350840.014304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214574 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4240479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213698 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002477 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003628 :DIS : CHARGE DISTANCE ( 0.0003628 for atom 4 spin 1) 0.0002329 :BIG check (qbig,qrms,qtot) 0.121D-03 0.182D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10944 DISTAN 0.0002141 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0001447 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.9656 Expected 0.7700 Next 0.7680 All 0.6813 :INFO : Bounds 0.127D+00 0.200D+00 0.130D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 0.966 PRED 0.770 NEXT 0.768 :INFO : DMIXM and Projections 0.127D+00 0.768D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.449D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.284D-02 |PRATT|= 0.892D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213958 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.475861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.948 0.000 0.000 160.948 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 0.000 160.948 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 160.948000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.87405 *10**21 V / m**2 V20 TOT/SRF= 0.75695 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43702 0.00000 0.00000 -0.43702 0.00000 0.00000 0.00000 -0.43702 0.00000 0.00000 -0.43702 0.00000 0.00000 0.00000 0.87405 0.00000 0.00000 0.87405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.84912 *10**21 V / m**2 V20 TOT/SRF= -1.60138 -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 0.92456 0.00000 0.00000 0.92456 0.00000 0.00000 0.00000 0.92456 0.00000 0.00000 0.92456 0.00000 0.00000 0.00000 -1.84912 0.00000 0.00000 -1.84912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08055 *10**21 V / m**2 V20 TOT/SRF= 0.93579 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 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 = 0.90193E-01 :EFG004: EFG = 3.49578 *10**21 V / m**2 V20 TOT/SRF= 3.02744 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74789 0.00000 0.00000 -1.74789 0.00000 0.00000 0.00000 -1.74789 0.00000 0.00000 -1.74789 0.00000 0.00000 0.00000 3.49578 0.00000 0.00000 3.49578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.936 0.000 0.000 743.936 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 887.596 0.000 0.000 887.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655224E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655224E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214071E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214071E-02 :DEN : DENSITY INTEGRALS = -19163.442942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19852 -0.83428 v5,v5c,v5x -1.05136 -0.29100 -0.76036 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474379 -3.3474379 -3.3433343 -3.3433343 -3.3377374 :EIG00006: -3.3368660 -1.9687025 -1.9684602 -1.9679070 -1.9679070 :EIG00011: -1.9678497 -1.9678497 -1.9677091 -1.9676892 -1.9668763 :EIG00016: -1.9668306 -1.7310899 -1.7144213 -0.7939757 -0.6958647 :EIG00021: -0.5448757 -0.5448757 -0.5184896 -0.5098151 -0.5098151 :EIG00026: -0.4254426 -0.2544980 -0.1729553 0.2469967 0.2824239 :EIG00031: 0.2864682 0.3042437 0.3042437 0.3375308 0.3375308 :EIG00036: 0.3430630 0.3923916 0.4130753 0.4130753 0.4139948 :EIG00041: 0.4139948 0.4899200 0.5277030 0.5291357 0.5557285 :EIG00046: 0.5557285 0.5701572 0.6799369 0.7542065 0.7542065 :EIG00051: 0.7581444 0.7835730 0.8344683 0.8349129 0.8365370 :EIG00056: 0.8484114 0.8484114 0.8573899 0.8573899 0.8592265 :EIG00061: 0.8624658 0.8671326 0.8671326 0.8745040 0.8830512 :EIG00066: 0.8830512 0.9004801 0.9362939 0.9634316 0.9931741 :EIG00071: 1.0109769 1.0594965 1.0800890 1.0869556 1.0869556 :EIG00076: 1.1078260 1.1078260 1.1830801 1.2508613 1.2508613 :EIG00081: 1.2674663 1.3573969 1.4378230 1.4617380 1.4617380 :EIG00086: 1.5264448 1.5313241 1.5703153 1.5762484 1.5762484 :EIG00091: 1.6788914 1.6788914 1.6922270 1.7607662 1.8687587 :EIG00096: 1.9084106 1.9084106 1.9482469 1.9675488 1.9675488 :EIG00101: 1.9687283 1.9910146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421810 2.00000000 :BAN00039: 39 0.378305 0.439509 2.00000000 :BAN00040: 40 0.401611 0.441232 2.00000000 :BAN00041: 41 0.413995 0.458188 2.00000000 :BAN00042: 42 0.440481 0.494311 2.00000000 :BAN00043: 43 0.451271 0.527706 2.00000000 :BAN00044: 44 0.460374 0.546754 1.98159554 :BAN00045: 45 0.494383 0.557281 1.93405995 :BAN00046: 46 0.496413 0.557281 1.90557186 :BAN00047: 47 0.514600 0.657690 0.09553802 :BAN00048: 48 0.517814 0.681839 0.08323463 :BAN00049: 49 0.593374 0.754207 0.00000000 :BAN00050: 50 0.593840 0.754207 0.00000000 :BAN00051: 51 0.743730 0.835650 0.00000000 :BAN00052: 52 0.783573 0.836970 0.00000000 :BAN00053: 53 0.822392 0.842335 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1925 0.0261 2.1185 4.3052 0.0000 1.2954 1.2751 1.1707 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.063165 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.780855 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211022 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507912 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830557842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243389594 Ry :2S 001: 2S -59.166950911 Ry :2PP001: 2P* -50.869228889 Ry :2P 001: 2P -49.951800653 Ry :3S 001: 3S -5.836340505 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.603 0.000 0.000 -583.603 :1S 002: 1S -860.072668980 Ry :2S 002: 2S -108.205038740 Ry :2PP002: 2P* -96.561601312 Ry :2P 002: 2P -93.874315955 Ry :3S 002: 3S -12.961871939 Ry :3PP002: 3P* -9.050830782 Ry :3P 002: 3P -8.681779673 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545022926 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.059 0.000 0.000 -766.059 :1S 004: 1S -2844.675459391 Ry :2S 004: 2S -451.659606666 Ry :2PP004: 2P* -425.873919171 Ry :2P 004: 2P -395.508564770 Ry :3S 004: 3S -95.664368797 Ry :3PP004: 3P* -84.798413907 Ry :3P 004: 3P -78.879923387 Ry :3DD004: 3D* -59.858098634 Ry :3D 004: 3D -58.591938263 Ry :4S 004: 4S -18.370192109 Ry :4PP004: 4P* -14.373381534 Ry :4P 004: 4P -13.115616952 Ry :4DD004: 4D* -6.567195823 Ry :4D 004: 4D -6.349080127 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866127 0.000000 14883.121892 14888.988019 :RTO002: 2 39.252864 0.000000 34991.570482 35030.823346 :RTO003: 3 15.200917 0.000000 304.050066 319.250983 :RTO004: 4 321.199733 0.000000 350518.821127 350840.020860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213958 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002073 :DIS : CHARGE DISTANCE ( 0.0009862 for atom 1 spin 1) 0.0004086 :BIG check (qbig,qrms,qtot) 0.329D-03 0.378D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10828 DISTAN 0.0002367 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003255 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 1.7724 Expected 0.7680 Next 0.2850 All 2.0316 :INFO : Bounds 0.635D-01 0.200D+00 0.351D+00 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 4.144 RED 1.772 PRED 0.768 NEXT 0.285 :INFO : DMIXM and Projections 0.635D-01 0.285D+00 :DIRP : |BROYD|= 0.846D-03 |PRATT|= 0.241D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.900D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213733 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.333 0.000 0.000 160.333 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 0.000 160.333 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 160.333000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.88069 *10**21 V / m**2 V20 TOT/SRF= 0.76270 -0.03477 V22 TOT/SRF= 0.00000 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 0.88069 0.00000 0.00000 0.88069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34429E+00 :EFG002: EFG = -1.85201 *10**21 V / m**2 V20 TOT/SRF= -1.60389 -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 0.92601 0.00000 0.00000 0.92601 0.00000 0.00000 0.00000 0.92601 0.00000 0.00000 0.92601 0.00000 0.00000 0.00000 -1.85201 0.00000 0.00000 -1.85201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08145 *10**21 V / m**2 V20 TOT/SRF= 0.93657 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 1.08145 0.00000 0.00000 1.08145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.49914 *10**21 V / m**2 V20 TOT/SRF= 3.03034 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74957 0.00000 0.00000 -1.74957 0.00000 0.00000 0.00000 -1.74957 0.00000 0.00000 -1.74957 0.00000 0.00000 0.00000 3.49914 0.00000 0.00000 3.49914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.501 0.000 0.000 744.501 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 887.066 0.000 0.000 887.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3565089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654917E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654917E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214340E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214340E-02 :DEN : DENSITY INTEGRALS = -19163.453272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19854 -0.83428 v5,v5c,v5x -1.05140 -0.29105 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473945 -3.3473945 -3.3432905 -3.3432905 -3.3377281 :EIG00006: -3.3368566 -1.9687141 -1.9684717 -1.9679182 -1.9679182 :EIG00011: -1.9678609 -1.9678609 -1.9677205 -1.9677005 -1.9668875 :EIG00016: -1.9668418 -1.7310531 -1.7143845 -0.7939550 -0.6958470 :EIG00021: -0.5448402 -0.5448402 -0.5184608 -0.5097793 -0.5097793 :EIG00026: -0.4254199 -0.2545196 -0.1729717 0.2470098 0.2824135 :EIG00031: 0.2864881 0.3042638 0.3042638 0.3375234 0.3375234 :EIG00036: 0.3430671 0.3924063 0.4130617 0.4130617 0.4140126 :EIG00041: 0.4140126 0.4899156 0.5277304 0.5291363 0.5557270 :EIG00046: 0.5557270 0.5701932 0.6799398 0.7542125 0.7542125 :EIG00051: 0.7581620 0.7835962 0.8344762 0.8349596 0.8365346 :EIG00056: 0.8484586 0.8484586 0.8574302 0.8574302 0.8592705 :EIG00061: 0.8624972 0.8671758 0.8671758 0.8745459 0.8831001 :EIG00066: 0.8831001 0.9005104 0.9363252 0.9634574 0.9931908 :EIG00071: 1.0110105 1.0594921 1.0800990 1.0869595 1.0869595 :EIG00076: 1.1078385 1.1078385 1.1830937 1.2508676 1.2508676 :EIG00081: 1.2674706 1.3573995 1.4378208 1.4617423 1.4617423 :EIG00086: 1.5264426 1.5313371 1.5702991 1.5762441 1.5762441 :EIG00091: 1.6789047 1.6789047 1.6922024 1.7607684 1.8687538 :EIG00096: 1.9084057 1.9084057 1.9482564 1.9675541 1.9675541 :EIG00101: 1.9687347 1.9910368 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421828 2.00000000 :BAN00039: 39 0.378315 0.439510 2.00000000 :BAN00040: 40 0.401628 0.441227 2.00000000 :BAN00041: 41 0.414013 0.458200 2.00000000 :BAN00042: 42 0.440478 0.494306 2.00000000 :BAN00043: 43 0.451276 0.527733 2.00000000 :BAN00044: 44 0.460373 0.546754 1.98160464 :BAN00045: 45 0.494400 0.557279 1.93406645 :BAN00046: 46 0.496423 0.557279 1.90560237 :BAN00047: 47 0.514613 0.657696 0.09552053 :BAN00048: 48 0.517824 0.681843 0.08321899 :BAN00049: 49 0.593394 0.754213 0.00000000 :BAN00050: 50 0.593860 0.754213 0.00000000 :BAN00051: 51 0.743739 0.835691 0.00000000 :BAN00052: 52 0.783596 0.837015 0.00000000 :BAN00053: 53 0.822425 0.842380 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2955 1.2750 1.1706 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1200 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.052484 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781608 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210993 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499050 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507755 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829667472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243146097 Ry :2S 001: 2S -59.166780329 Ry :2PP001: 2P* -50.869047802 Ry :2P 001: 2P -49.951620515 Ry :3S 001: 3S -5.836303070 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.834 0.000 0.000 -583.834 :1S 002: 1S -860.072676356 Ry :2S 002: 2S -108.205047016 Ry :2PP002: 2P* -96.561609399 Ry :2P 002: 2P -93.874324066 Ry :3S 002: 3S -12.961882963 Ry :3PP002: 3P* -9.050841833 Ry :3P 002: 3P -8.681790776 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545022983 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.642 0.000 0.000 -765.642 :1S 004: 1S -2844.675384621 Ry :2S 004: 2S -451.659534431 Ry :2PP004: 2P* -425.873846421 Ry :2P 004: 2P -395.508492204 Ry :3S 004: 3S -95.664301777 Ry :3PP004: 3P* -84.798346598 Ry :3P 004: 3P -78.879856429 Ry :3DD004: 3D* -59.858030848 Ry :3D 004: 3D -58.591870589 Ry :4S 004: 4S -18.370136260 Ry :4PP004: 4P* -14.373326205 Ry :4P 004: 4P -13.115562338 Ry :4DD004: 4D* -6.567142695 Ry :4D 004: 4D -6.349027244 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866480 0.000000 14883.118939 14888.985419 :RTO002: 2 39.253051 0.000000 34991.570370 35030.823422 :RTO003: 3 15.200992 0.000000 304.050085 319.251078 :RTO004: 4 321.198617 0.000000 350518.820149 350840.018766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268438 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213733 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967157 :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 = 0.0003792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001277 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001965 :DIS : CHARGE DISTANCE ( 0.0006491 for atom 1 spin 1) 0.0003381 :BIG check (qbig,qrms,qtot) 0.216D-03 0.278D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10768 DISTAN 0.0002023 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002413 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.8000 Expected 0.2850 Next 0.2836 All 0.7495 :INFO : Bounds 0.848D-01 0.200D+00 0.353D+00 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 0.800 PRED 0.285 NEXT 0.284 :INFO : DMIXM and Projections 0.848D-01 0.284D+00 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.268D-03 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.305D-02 |PRATT|= 0.898D-03 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213675 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.667 0.000 0.000 160.667 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 0.000 160.667 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 160.667000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.86835 *10**21 V / m**2 V20 TOT/SRF= 0.75202 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43418 0.00000 0.00000 -0.43418 0.00000 0.00000 0.00000 -0.43418 0.00000 0.00000 -0.43418 0.00000 0.00000 0.00000 0.86835 0.00000 0.00000 0.86835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.82866 *10**21 V / m**2 V20 TOT/SRF= -1.58367 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91433 0.00000 0.00000 0.91433 0.00000 0.00000 0.00000 0.91433 0.00000 0.00000 0.91433 0.00000 0.00000 0.00000 -1.82866 0.00000 0.00000 -1.82866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08071 *10**21 V / m**2 V20 TOT/SRF= 0.93592 -0.09370 V22 TOT/SRF= 0.00000 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 1.08071 0.00000 0.00000 1.08071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90212E-01 :EFG004: EFG = 3.50246 *10**21 V / m**2 V20 TOT/SRF= 3.03322 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75123 0.00000 0.00000 -1.75123 0.00000 0.00000 0.00000 -1.75123 0.00000 0.00000 -1.75123 0.00000 0.00000 0.00000 3.50246 0.00000 0.00000 3.50246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.193 0.000 0.000 744.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.696 0.000 0.000 886.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655165E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655165E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214289E-02 :DEN : DENSITY INTEGRALS = -19163.452301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05141 -0.29104 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473960 -3.3473960 -3.3432920 -3.3432920 -3.3376887 :EIG00006: -3.3368172 -1.9686933 -1.9684509 -1.9679040 -1.9679040 :EIG00011: -1.9678468 -1.9678468 -1.9677002 -1.9676802 -1.9668756 :EIG00016: -1.9668299 -1.7310723 -1.7144039 -0.7939596 -0.6958470 :EIG00021: -0.5448566 -0.5448566 -0.5184745 -0.5097959 -0.5097959 :EIG00026: -0.4254272 -0.2545003 -0.1729521 0.2470105 0.2824298 :EIG00031: 0.2864870 0.3042606 0.3042606 0.3375442 0.3375442 :EIG00036: 0.3430733 0.3924062 0.4130835 0.4130835 0.4140131 :EIG00041: 0.4140131 0.4899477 0.5277309 0.5291606 0.5557477 :EIG00046: 0.5557477 0.5701854 0.6799467 0.7542298 0.7542298 :EIG00051: 0.7581650 0.7835912 0.8344881 0.8349342 0.8365442 :EIG00056: 0.8484339 0.8484339 0.8574093 0.8574093 0.8592480 :EIG00061: 0.8624830 0.8671522 0.8671522 0.8745238 0.8830744 :EIG00066: 0.8830744 0.9004993 0.9363116 0.9634478 0.9931898 :EIG00071: 1.0109965 1.0595014 1.0800993 1.0869630 1.0869630 :EIG00076: 1.1078380 1.1078380 1.1830949 1.2508738 1.2508738 :EIG00081: 1.2674784 1.3574069 1.4378287 1.4617434 1.4617434 :EIG00086: 1.5264551 1.5313397 1.5703173 1.5762532 1.5762532 :EIG00091: 1.6789053 1.6789053 1.6922285 1.7607772 1.8687668 :EIG00096: 1.9084175 1.9084175 1.9482608 1.9675589 1.9675589 :EIG00101: 1.9687403 1.9910305 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369604 0.421828 2.00000000 :BAN00039: 39 0.378319 0.439531 2.00000000 :BAN00040: 40 0.401627 0.441248 2.00000000 :BAN00041: 41 0.414013 0.458208 2.00000000 :BAN00042: 42 0.440497 0.494339 2.00000000 :BAN00043: 43 0.451291 0.527734 2.00000000 :BAN00044: 44 0.460383 0.546776 1.98159176 :BAN00045: 45 0.494408 0.557299 1.93405744 :BAN00046: 46 0.496438 0.557299 1.90556842 :BAN00047: 47 0.514619 0.657710 0.09553511 :BAN00048: 48 0.517839 0.681850 0.08324727 :BAN00049: 49 0.593402 0.754230 0.00000000 :BAN00050: 50 0.593868 0.754230 0.00000000 :BAN00051: 51 0.743754 0.835671 0.00000000 :BAN00052: 52 0.783591 0.836991 0.00000000 :BAN00053: 53 0.822412 0.842356 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2954 1.2751 1.1707 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.065607 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.782432 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210914 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.507852 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828995323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243170192 Ry :2S 001: 2S -59.166786734 Ry :2PP001: 2P* -50.869056518 Ry :2P 001: 2P -49.951629029 Ry :3S 001: 3S -5.836291393 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.778 0.000 0.000 -583.778 :1S 002: 1S -860.072655343 Ry :2S 002: 2S -108.205026450 Ry :2PP002: 2P* -96.561588581 Ry :2P 002: 2P -93.874303280 Ry :3S 002: 3S -12.961867175 Ry :3PP002: 3P* -9.050825984 Ry :3P 002: 3P -8.681774987 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544990916 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.260 0.000 0.000 -765.260 :1S 004: 1S -2844.675397752 Ry :2S 004: 2S -451.659552270 Ry :2PP004: 2P* -425.873863299 Ry :2P 004: 2P -395.508509426 Ry :3S 004: 3S -95.664327178 Ry :3PP004: 3P* -84.798371633 Ry :3P 004: 3P -78.879881806 Ry :3DD004: 3D* -59.858055278 Ry :3D 004: 3D -58.591895145 Ry :4S 004: 4S -18.370165616 Ry :4PP004: 4P* -14.373355437 Ry :4P 004: 4P -13.115591508 Ry :4DD004: 4D* -6.567171433 Ry :4D 004: 4D -6.349055937 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866426 0.000000 14883.119346 14888.985773 :RTO002: 2 39.252923 0.000000 34991.570425 35030.823348 :RTO003: 3 15.200902 0.000000 304.050042 319.250944 :RTO004: 4 321.199795 0.000000 350518.818290 350840.018085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :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= 12.4245874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213675 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000601 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001400 :DIS : CHARGE DISTANCE ( 0.0006493 for atom 1 spin 1) 0.0003082 :BIG check (qbig,qrms,qtot) 0.216D-03 0.272D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10820 DISTAN 0.0002232 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0002914 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.1566 Expected 0.2836 Next 0.2570 All 1.1990 :INFO : Bounds 0.707D-01 0.200D+00 0.389D+00 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 1.157 PRED 0.284 NEXT 0.257 :INFO : DMIXM and Projections 0.707D-01 0.257D+00 :DIRP : |BROYD|= 0.422D-03 |PRATT|= 0.243D-03 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.662D-03 |PRATT|= 0.897D-03 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.415 0.000 0.000 160.415 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 0.000 160.415 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 160.415000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.86825 *10**21 V / m**2 V20 TOT/SRF= 0.75192 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43412 0.00000 0.00000 -0.43412 0.00000 0.00000 0.00000 -0.43412 0.00000 0.00000 -0.43412 0.00000 0.00000 0.00000 0.86825 0.00000 0.00000 0.86825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.82258 *10**21 V / m**2 V20 TOT/SRF= -1.57840 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91129 0.00000 0.00000 0.91129 0.00000 0.00000 0.00000 0.91129 0.00000 0.00000 0.91129 0.00000 0.00000 0.00000 -1.82258 0.00000 0.00000 -1.82258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08007 *10**21 V / m**2 V20 TOT/SRF= 0.93537 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90208E-01 :EFG004: EFG = 3.50082 *10**21 V / m**2 V20 TOT/SRF= 3.03180 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75041 0.00000 0.00000 -1.75041 0.00000 0.00000 0.00000 -1.75041 0.00000 0.00000 -1.75041 0.00000 0.00000 0.00000 3.50082 0.00000 0.00000 3.50082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.677 0.000 0.000 743.677 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 886.763 0.000 0.000 886.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569614E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3569614E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655224E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655224E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214184E-02 :DEN : DENSITY INTEGRALS = -19163.451809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05140 -0.29103 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473988 -3.3473988 -3.3432949 -3.3432949 -3.3376885 :EIG00006: -3.3368170 -1.9686765 -1.9684341 -1.9678887 -1.9678887 :EIG00011: -1.9678315 -1.9678315 -1.9676835 -1.9676635 -1.9668609 :EIG00016: -1.9668152 -1.7310804 -1.7144119 -0.7939677 -0.6958561 :EIG00021: -0.5448640 -0.5448640 -0.5184803 -0.5098032 -0.5098032 :EIG00026: -0.4254326 -0.2544874 -0.1729398 0.2470083 0.2824370 :EIG00031: 0.2864800 0.3042531 0.3042531 0.3375500 0.3375500 :EIG00036: 0.3430757 0.3924101 0.4130928 0.4130928 0.4140053 :EIG00041: 0.4140053 0.4899497 0.5277305 0.5291618 0.5557525 :EIG00046: 0.5557525 0.5701846 0.6799489 0.7542340 0.7542340 :EIG00051: 0.7581629 0.7835867 0.8344934 0.8349230 0.8365494 :EIG00056: 0.8484230 0.8484230 0.8574000 0.8574000 0.8592380 :EIG00061: 0.8624767 0.8671421 0.8671421 0.8745139 0.8830630 :EIG00066: 0.8830630 0.9004941 0.9363048 0.9634435 0.9931863 :EIG00071: 1.0109904 1.0595042 1.0800975 1.0869655 1.0869655 :EIG00076: 1.1078373 1.1078373 1.1830946 1.2508752 1.2508752 :EIG00081: 1.2674779 1.3574101 1.4378333 1.4617460 1.4617460 :EIG00086: 1.5264637 1.5313405 1.5703279 1.5762578 1.5762578 :EIG00091: 1.6789046 1.6789046 1.6922405 1.7607790 1.8687714 :EIG00096: 1.9084227 1.9084227 1.9482599 1.9675619 1.9675619 :EIG00101: 1.9687422 1.9910289 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421820 2.00000000 :BAN00039: 39 0.378318 0.439534 2.00000000 :BAN00040: 40 0.401620 0.441253 2.00000000 :BAN00041: 41 0.414005 0.458210 2.00000000 :BAN00042: 42 0.440501 0.494341 2.00000000 :BAN00043: 43 0.451293 0.527733 2.00000000 :BAN00044: 44 0.460387 0.546777 1.98159358 :BAN00045: 45 0.494409 0.557304 1.93405461 :BAN00046: 46 0.496440 0.557304 1.90557031 :BAN00047: 47 0.514621 0.657712 0.09553530 :BAN00048: 48 0.517841 0.681853 0.08324620 :BAN00049: 49 0.593403 0.754234 0.00000000 :BAN00050: 50 0.593870 0.754234 0.00000000 :BAN00051: 51 0.743757 0.835662 0.00000000 :BAN00052: 52 0.783587 0.836980 0.00000000 :BAN00053: 53 0.822405 0.842346 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3053 0.0000 1.2954 1.2751 1.1707 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.066902 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.782614 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3376 :VZZ003: EFG INSIDE SPHERE 3 = 1.210916 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499116 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507905 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828766304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243168050 Ry :2S 001: 2S -59.166791319 Ry :2PP001: 2P* -50.869060375 Ry :2P 001: 2P -49.951632949 Ry :3S 001: 3S -5.836294034 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.494 0.000 0.000 -583.494 :1S 002: 1S -860.072635028 Ry :2S 002: 2S -108.205007163 Ry :2PP002: 2P* -96.561569081 Ry :2P 002: 2P -93.874283808 Ry :3S 002: 3S -12.961851252 Ry :3PP002: 3P* -9.050810089 Ry :3P 002: 3P -8.681759161 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545002853 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.323 0.000 0.000 -765.323 :1S 004: 1S -2844.675409972 Ry :2S 004: 2S -451.659565699 Ry :2PP004: 2P* -425.873876502 Ry :2P 004: 2P -395.508522711 Ry :3S 004: 3S -95.664341935 Ry :3PP004: 3P* -84.798386333 Ry :3P 004: 3P -78.879896541 Ry :3DD004: 3D* -59.858069898 Ry :3D 004: 3D -58.591909782 Ry :4S 004: 4S -18.370179321 Ry :4PP004: 4P* -14.373369006 Ry :4P 004: 4P -13.115604920 Ry :4DD004: 4D* -6.567184461 Ry :4D 004: 4D -6.349068908 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866397 0.000000 14883.119392 14888.985789 :RTO002: 2 39.252730 0.000000 34991.570330 35030.823061 :RTO003: 3 15.200919 0.000000 304.050042 319.250962 :RTO004: 4 321.200149 0.000000 350518.817968 350840.018116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267965 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001374 :DIS : CHARGE DISTANCE ( 0.0007050 for atom 1 spin 1) 0.0003168 :BIG check (qbig,qrms,qtot) 0.235D-03 0.285D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10865 DISTAN 0.0002298 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0002939 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 1.0193 Expected 0.2570 Next 0.1857 All 1.0102 :INFO : Bounds 0.700D-01 0.200D+00 0.538D+00 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 1.019 PRED 0.257 NEXT 0.186 :INFO : DMIXM and Projections 0.700D-01 0.186D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.240D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.895D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.183 0.000 0.000 160.183 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 0.000 160.183 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 160.183000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.86572 *10**21 V / m**2 V20 TOT/SRF= 0.74973 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43286 0.00000 0.00000 -0.43286 0.00000 0.00000 0.00000 -0.43286 0.00000 0.00000 -0.43286 0.00000 0.00000 0.00000 0.86572 0.00000 0.00000 0.86572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.83956 *10**21 V / m**2 V20 TOT/SRF= -1.59311 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91978 0.00000 0.00000 0.91978 0.00000 0.00000 0.00000 0.91978 0.00000 0.00000 0.91978 0.00000 0.00000 0.00000 -1.83956 0.00000 0.00000 -1.83956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08178 *10**21 V / m**2 V20 TOT/SRF= 0.93685 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54089 0.00000 0.00000 -0.54089 0.00000 0.00000 0.00000 -0.54089 0.00000 0.00000 -0.54089 0.00000 0.00000 0.00000 1.08178 0.00000 0.00000 1.08178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90208E-01 :EFG004: EFG = 3.50554 *10**21 V / m**2 V20 TOT/SRF= 3.03589 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75277 0.00000 0.00000 -1.75277 0.00000 0.00000 0.00000 -1.75277 0.00000 0.00000 -1.75277 0.00000 0.00000 0.00000 3.50554 0.00000 0.00000 3.50554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.479 0.000 0.000 744.479 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 886.732 0.000 0.000 886.732 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567493E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655008E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655008E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214504E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214504E-02 :DEN : DENSITY INTEGRALS = -19163.450095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19853 -0.83428 v5,v5c,v5x -1.05141 -0.29105 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474075 -3.3474075 -3.3433036 -3.3433036 -3.3376953 :EIG00006: -3.3368239 -1.9687081 -1.9684657 -1.9679167 -1.9679167 :EIG00011: -1.9678594 -1.9678594 -1.9677149 -1.9676950 -1.9668873 :EIG00016: -1.9668416 -1.7310753 -1.7144071 -0.7939546 -0.6958384 :EIG00021: -0.5448592 -0.5448592 -0.5184778 -0.5097989 -0.5097989 :EIG00026: -0.4254279 -0.2545105 -0.1729622 0.2470100 0.2824229 :EIG00031: 0.2864913 0.3042657 0.3042657 0.3375377 0.3375377 :EIG00036: 0.3430680 0.3923943 0.4130745 0.4130745 0.4140192 :EIG00041: 0.4140192 0.4899432 0.5277200 0.5291566 0.5557399 :EIG00046: 0.5557399 0.5701738 0.6799430 0.7542223 0.7542223 :EIG00051: 0.7581612 0.7835886 0.8344775 0.8349316 0.8365378 :EIG00056: 0.8484310 0.8484310 0.8574057 0.8574057 0.8592448 :EIG00061: 0.8624780 0.8671485 0.8671485 0.8745204 0.8830716 :EIG00066: 0.8830716 0.9004964 0.9363081 0.9634444 0.9931876 :EIG00071: 1.0109936 1.0594970 1.0800995 1.0869581 1.0869581 :EIG00076: 1.1078345 1.1078345 1.1830925 1.2508698 1.2508698 :EIG00081: 1.2674770 1.3574023 1.4378247 1.4617379 1.4617379 :EIG00086: 1.5264456 1.5313339 1.5703095 1.5762480 1.5762480 :EIG00091: 1.6789025 1.6789025 1.6922179 1.7607738 1.8687622 :EIG00096: 1.9084118 1.9084118 1.9482587 1.9675542 1.9675542 :EIG00101: 1.9687351 1.9910257 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369599 0.421833 2.00000000 :BAN00039: 39 0.378318 0.439524 2.00000000 :BAN00040: 40 0.401633 0.441241 2.00000000 :BAN00041: 41 0.414019 0.458198 2.00000000 :BAN00042: 42 0.440489 0.494334 2.00000000 :BAN00043: 43 0.451285 0.527723 2.00000000 :BAN00044: 44 0.460378 0.546773 1.98158771 :BAN00045: 45 0.494399 0.557291 1.93406194 :BAN00046: 46 0.496430 0.557291 1.90555856 :BAN00047: 47 0.514611 0.657704 0.09554002 :BAN00048: 48 0.517831 0.681846 0.08325177 :BAN00049: 49 0.593392 0.754222 0.00000000 :BAN00050: 50 0.593859 0.754222 0.00000000 :BAN00051: 51 0.743746 0.835667 0.00000000 :BAN00052: 52 0.783589 0.836988 0.00000000 :BAN00053: 53 0.822409 0.842354 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2954 1.2751 1.1707 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.066595 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603910.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781779 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210889 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499116 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507532 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829564105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243227639 Ry :2S 001: 2S -59.166823371 Ry :2PP001: 2P* -50.869095985 Ry :2P 001: 2P -49.951668241 Ry :3S 001: 3S -5.836301719 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.914 0.000 0.000 -583.914 :1S 002: 1S -860.072672228 Ry :2S 002: 2S -108.205042908 Ry :2PP002: 2P* -96.561605156 Ry :2P 002: 2P -93.874319839 Ry :3S 002: 3S -12.961880684 Ry :3PP002: 3P* -9.050839450 Ry :3P 002: 3P -8.681788379 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544968173 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.256 0.000 0.000 -765.256 :1S 004: 1S -2844.675402339 Ry :2S 004: 2S -451.659555902 Ry :2PP004: 2P* -425.873867087 Ry :2P 004: 2P -395.508513156 Ry :3S 004: 3S -95.664330005 Ry :3PP004: 3P* -84.798374498 Ry :3P 004: 3P -78.879884644 Ry :3DD004: 3D* -59.858058177 Ry :3D 004: 3D -58.591898034 Ry :4S 004: 4S -18.370168607 Ry :4PP004: 4P* -14.373358437 Ry :4P 004: 4P -13.115594521 Ry :4DD004: 4D* -6.567174457 Ry :4D 004: 4D -6.349058965 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866398 0.000000 14883.119900 14888.986298 :RTO002: 2 39.253071 0.000000 34991.570492 35030.823564 :RTO003: 3 15.200840 0.000000 304.050029 319.250869 :RTO004: 4 321.199876 0.000000 350518.818969 350840.018845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213146 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000588 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001372 :DIS : CHARGE DISTANCE ( 0.0006626 for atom 1 spin 1) 0.0003114 :BIG check (qbig,qrms,qtot) 0.221D-03 0.276D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10736 DISTAN 0.0002134 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003006 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.9766 Expected 0.1857 Next 0.1565 All 1.0164 :INFO : Bounds 0.689D-01 0.200D+00 0.639D+00 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 3.769 RED 0.977 PRED 0.186 NEXT 0.157 :INFO : DMIXM and Projections 0.689D-01 0.157D+00 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.215D-03 ANGLE= 99.0 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.894D-03 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264187 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213850 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.565 0.000 0.000 160.565 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.476 0.000 0.000 121.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.565 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.476000000 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 = 0.55089E+00 :EFG001: EFG = 0.85589 *10**21 V / m**2 V20 TOT/SRF= 0.74122 -0.03485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42795 0.00000 0.00000 -0.42795 0.00000 0.00000 0.00000 -0.42795 0.00000 0.00000 -0.42795 0.00000 0.00000 0.00000 0.85589 0.00000 0.00000 0.85589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.83899 *10**21 V / m**2 V20 TOT/SRF= -1.59261 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91949 0.00000 0.00000 0.91949 0.00000 0.00000 0.00000 0.91949 0.00000 0.00000 0.91949 0.00000 0.00000 0.00000 -1.83899 0.00000 0.00000 -1.83899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08202 *10**21 V / m**2 V20 TOT/SRF= 0.93706 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 1.08202 0.00000 0.00000 1.08202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90189E-01 :EFG004: EFG = 3.50882 *10**21 V / m**2 V20 TOT/SRF= 3.03873 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75441 0.00000 0.00000 -1.75441 0.00000 0.00000 0.00000 -1.75441 0.00000 0.00000 -1.75441 0.00000 0.00000 0.00000 3.50882 0.00000 0.00000 3.50882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.485 0.000 0.000 743.485 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 886.556 0.000 0.000 886.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654927E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214557E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214557E-02 :DEN : DENSITY INTEGRALS = -19163.450613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19851 -0.83428 v5,v5c,v5x -1.05139 -0.29102 -0.76037 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474190 -3.3474190 -3.3433152 -3.3433152 -3.3376780 :EIG00006: -3.3368065 -1.9686928 -1.9684505 -1.9679020 -1.9679020 :EIG00011: -1.9678447 -1.9678447 -1.9676997 -1.9676798 -1.9668727 :EIG00016: -1.9668270 -1.7310889 -1.7144203 -0.7939726 -0.6958586 :EIG00021: -0.5448754 -0.5448754 -0.5184887 -0.5098146 -0.5098146 :EIG00026: -0.4254387 -0.2544949 -0.1729505 0.2469974 0.2824310 :EIG00031: 0.2864708 0.3042482 0.3042482 0.3375476 0.3375476 :EIG00036: 0.3430667 0.3923930 0.4130877 0.4130877 0.4140034 :EIG00041: 0.4140034 0.4899579 0.5277128 0.5291645 0.5557503 :EIG00046: 0.5557503 0.5701631 0.6799396 0.7542256 0.7542256 :EIG00051: 0.7581571 0.7835834 0.8344807 0.8349201 0.8365430 :EIG00056: 0.8484208 0.8484208 0.8573982 0.8573982 0.8592362 :EIG00061: 0.8624737 0.8671414 0.8671414 0.8745118 0.8830623 :EIG00066: 0.8830623 0.9004797 0.9363049 0.9634321 0.9931867 :EIG00071: 1.0109766 1.0595004 1.0800916 1.0869572 1.0869572 :EIG00076: 1.1078308 1.1078308 1.1830852 1.2508672 1.2508672 :EIG00081: 1.2674735 1.3574045 1.4378260 1.4617348 1.4617348 :EIG00086: 1.5264531 1.5313255 1.5703217 1.5762528 1.5762528 :EIG00091: 1.6788922 1.6788922 1.6922369 1.7607736 1.8687668 :EIG00096: 1.9084169 1.9084169 1.9482532 1.9675503 1.9675503 :EIG00101: 1.9687328 1.9910164 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369601 0.421815 2.00000000 :BAN00039: 39 0.378310 0.439533 2.00000000 :BAN00040: 40 0.401616 0.441254 2.00000000 :BAN00041: 41 0.414003 0.458200 2.00000000 :BAN00042: 42 0.440499 0.494349 2.00000000 :BAN00043: 43 0.451289 0.527715 2.00000000 :BAN00044: 44 0.460379 0.546779 1.98158183 :BAN00045: 45 0.494399 0.557302 1.93404924 :BAN00046: 46 0.496434 0.557302 1.90554135 :BAN00047: 47 0.514609 0.657705 0.09555441 :BAN00048: 48 0.517834 0.681843 0.08327318 :BAN00049: 49 0.593392 0.754226 0.00000000 :BAN00050: 50 0.593859 0.754226 0.00000000 :BAN00051: 51 0.743748 0.835658 0.00000000 :BAN00052: 52 0.783583 0.836978 0.00000000 :BAN00053: 53 0.822402 0.842343 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2953 1.2752 1.1708 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.075810 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781903 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210820 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499126 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3260 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.506852 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829569074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243250713 Ry :2S 001: 2S -59.166850237 Ry :2PP001: 2P* -50.869122875 Ry :2P 001: 2P -49.951695122 Ry :3S 001: 3S -5.836305505 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.360 0.000 0.000 -583.360 :1S 002: 1S -860.072647195 Ry :2S 002: 2S -108.205020151 Ry :2PP002: 2P* -96.561581890 Ry :2P 002: 2P -93.874296639 Ry :3S 002: 3S -12.961865557 Ry :3PP002: 3P* -9.050824356 Ry :3P 002: 3P -8.681773412 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544978039 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.046 0.000 0.000 -765.046 :1S 004: 1S -2844.675387845 Ry :2S 004: 2S -451.659543865 Ry :2PP004: 2P* -425.873854516 Ry :2P 004: 2P -395.508500774 Ry :3S 004: 3S -95.664323218 Ry :3PP004: 3P* -84.798367435 Ry :3P 004: 3P -78.879877898 Ry :3DD004: 3D* -59.858050636 Ry :3D 004: 3D -58.591890598 Ry :4S 004: 4S -18.370170565 Ry :4PP004: 4P* -14.373360764 Ry :4P 004: 4P -13.115597369 Ry :4DD004: 4D* -6.567178317 Ry :4D 004: 4D -6.349062997 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866246 0.000000 14883.120257 14888.986503 :RTO002: 2 39.252864 0.000000 34991.570383 35030.823247 :RTO003: 3 15.200819 0.000000 304.050017 319.250836 :RTO004: 4 321.199581 0.000000 350518.817602 350840.017183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213260 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264187 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213850 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000460 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001140 :DIS : CHARGE DISTANCE ( 0.0007830 for atom 1 spin 1) 0.0003300 :BIG check (qbig,qrms,qtot) 0.261D-03 0.310D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10696 DISTAN 0.0002209 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003313 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.0693 Expected 0.1565 Next 0.1485 All 1.0988 :INFO : Bounds 0.627D-01 0.200D+00 0.673D+00 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 1.069 PRED 0.157 NEXT 0.149 :INFO : DMIXM and Projections 0.627D-01 0.149D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.198D-03 ANGLE= 115.4 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.893D-03 ANGLE= 91.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213888 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.125 0.000 0.000 160.125 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 0.000 160.125 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 160.125000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.85600 *10**21 V / m**2 V20 TOT/SRF= 0.74132 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42800 0.00000 0.00000 -0.42800 0.00000 0.00000 0.00000 -0.42800 0.00000 0.00000 -0.42800 0.00000 0.00000 0.00000 0.85600 0.00000 0.00000 0.85600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83856 *10**21 V / m**2 V20 TOT/SRF= -1.59224 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 -1.83856 0.00000 0.00000 -1.83856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08184 *10**21 V / m**2 V20 TOT/SRF= 0.93690 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54092 0.00000 0.00000 -0.54092 0.00000 0.00000 0.00000 -0.54092 0.00000 0.00000 -0.54092 0.00000 0.00000 0.00000 1.08184 0.00000 0.00000 1.08184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90193E-01 :EFG004: EFG = 3.50841 *10**21 V / m**2 V20 TOT/SRF= 3.03837 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75421 0.00000 0.00000 -1.75421 0.00000 0.00000 0.00000 -1.75421 0.00000 0.00000 -1.75421 0.00000 0.00000 0.00000 3.50841 0.00000 0.00000 3.50841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.612 0.000 0.000 743.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.379 0.000 0.000 886.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567291E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567291E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654984E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214498E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214498E-02 :DEN : DENSITY INTEGRALS = -19163.451692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19852 -0.83428 v5,v5c,v5x -1.05139 -0.29102 -0.76037 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474216 -3.3474216 -3.3433178 -3.3433178 -3.3376800 :EIG00006: -3.3368085 -1.9686987 -1.9684563 -1.9679076 -1.9679076 :EIG00011: -1.9678503 -1.9678503 -1.9677056 -1.9676856 -1.9668782 :EIG00016: -1.9668325 -1.7310815 -1.7144129 -0.7939663 -0.6958520 :EIG00021: -0.5448691 -0.5448691 -0.5184826 -0.5098083 -0.5098083 :EIG00026: -0.4254330 -0.2544989 -0.1729552 0.2469998 0.2824277 :EIG00031: 0.2864764 0.3042538 0.3042538 0.3375446 0.3375446 :EIG00036: 0.3430657 0.3923897 0.4130838 0.4130838 0.4140089 :EIG00041: 0.4140089 0.4899550 0.5277096 0.5291620 0.5557471 :EIG00046: 0.5557471 0.5701603 0.6799391 0.7542228 0.7542228 :EIG00051: 0.7581591 0.7835878 0.8344781 0.8349303 0.8365425 :EIG00056: 0.8484305 0.8484305 0.8574075 0.8574075 0.8592454 :EIG00061: 0.8624811 0.8671515 0.8671515 0.8745214 0.8830724 :EIG00066: 0.8830724 0.9004838 0.9363124 0.9634367 0.9931910 :EIG00071: 1.0109816 1.0595005 1.0800929 1.0869576 1.0869576 :EIG00076: 1.1078334 1.1078334 1.1830863 1.2508680 1.2508680 :EIG00081: 1.2674753 1.3574035 1.4378234 1.4617351 1.4617351 :EIG00086: 1.5264495 1.5313271 1.5703176 1.5762515 1.5762515 :EIG00091: 1.6788939 1.6788939 1.6922341 1.7607729 1.8687659 :EIG00096: 1.9084157 1.9084157 1.9482542 1.9675498 1.9675498 :EIG00101: 1.9687339 1.9910192 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369599 0.421821 2.00000000 :BAN00039: 39 0.378312 0.439530 2.00000000 :BAN00040: 40 0.401622 0.441250 2.00000000 :BAN00041: 41 0.414009 0.458197 2.00000000 :BAN00042: 42 0.440496 0.494346 2.00000000 :BAN00043: 43 0.451286 0.527712 2.00000000 :BAN00044: 44 0.460377 0.546776 1.98158119 :BAN00045: 45 0.494395 0.557299 1.93405007 :BAN00046: 46 0.496431 0.557299 1.90554022 :BAN00047: 47 0.514605 0.657703 0.09555506 :BAN00048: 48 0.517831 0.681842 0.08327346 :BAN00049: 49 0.593390 0.754223 0.00000000 :BAN00050: 50 0.593856 0.754223 0.00000000 :BAN00051: 51 0.743746 0.835667 0.00000000 :BAN00052: 52 0.783588 0.836987 0.00000000 :BAN00053: 53 0.822409 0.842353 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2953 1.2752 1.1708 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.075941 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781883 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210882 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499115 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.506975 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829612256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243246002 Ry :2S 001: 2S -59.166849004 Ry :2PP001: 2P* -50.869121185 Ry :2P 001: 2P -49.951693473 Ry :3S 001: 3S -5.836307778 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.438 0.000 0.000 -583.438 :1S 002: 1S -860.072653354 Ry :2S 002: 2S -108.205026057 Ry :2PP002: 2P* -96.561587837 Ry :2P 002: 2P -93.874302582 Ry :3S 002: 3S -12.961871240 Ry :3PP002: 3P* -9.050830045 Ry :3P 002: 3P -8.681779101 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544970474 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.904 0.000 0.000 -764.904 :1S 004: 1S -2844.675373774 Ry :2S 004: 2S -451.659529502 Ry :2PP004: 2P* -425.873840214 Ry :2P 004: 2P -395.508486451 Ry :3S 004: 3S -95.664308561 Ry :3PP004: 3P* -84.798352785 Ry :3P 004: 3P -78.879863256 Ry :3DD004: 3D* -59.858036002 Ry :3D 004: 3D -58.591875962 Ry :4S 004: 4S -18.370157353 Ry :4PP004: 4P* -14.373347696 Ry :4P 004: 4P -13.115584472 Ry :4DD004: 4D* -6.567165838 Ry :4D 004: 4D -6.349050580 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866257 0.000000 14883.120156 14888.986413 :RTO002: 2 39.252940 0.000000 34991.570415 35030.823355 :RTO003: 3 15.200811 0.000000 304.050017 319.250828 :RTO004: 4 321.199235 0.000000 350518.817311 350840.016546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213888 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001179 :DIS : CHARGE DISTANCE ( 0.0007806 for atom 1 spin 1) 0.0003343 :BIG check (qbig,qrms,qtot) 0.260D-03 0.311D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10707 DISTAN 0.0002255 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003310 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 1.0098 Expected 0.1485 Next 0.1355 All 0.9999 :INFO : Bounds 0.627D-01 0.200D+00 0.738D+00 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 3.630 RED 1.010 PRED 0.149 NEXT 0.135 :INFO : DMIXM and Projections 0.627D-01 0.135D+00 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.199D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.613D-03 |PRATT|= 0.892D-03 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.174 0.000 0.000 160.174 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.475 0.000 0.000 121.475 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.174 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.475 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.475000000 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 = 0.55089E+00 :EFG001: EFG = 0.85372 *10**21 V / m**2 V20 TOT/SRF= 0.73934 -0.03487 V22 TOT/SRF= 0.00000 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 = 0.34432E+00 :EFG002: EFG = -1.84001 *10**21 V / m**2 V20 TOT/SRF= -1.59349 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 -1.84001 0.00000 0.00000 -1.84001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08238 *10**21 V / m**2 V20 TOT/SRF= 0.93737 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54119 0.00000 0.00000 -0.54119 0.00000 0.00000 0.00000 -0.54119 0.00000 0.00000 -0.54119 0.00000 0.00000 0.00000 1.08238 0.00000 0.00000 1.08238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90186E-01 :EFG004: EFG = 3.51022 *10**21 V / m**2 V20 TOT/SRF= 3.03994 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75511 0.00000 0.00000 -1.75511 0.00000 0.00000 0.00000 -1.75511 0.00000 0.00000 -1.75511 0.00000 0.00000 0.00000 3.51022 0.00000 0.00000 3.51022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.445 0.000 0.000 743.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.945 0.000 0.000 886.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654798E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :DEN : DENSITY INTEGRALS = -19163.448328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05139 -0.29102 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474184 -3.3474184 -3.3433146 -3.3433146 -3.3376715 :EIG00006: -3.3368001 -1.9686818 -1.9684395 -1.9678916 -1.9678916 :EIG00011: -1.9678343 -1.9678343 -1.9676887 -1.9676688 -1.9668624 :EIG00016: -1.9668167 -1.7311015 -1.7144327 -0.7939873 -0.6958764 :EIG00021: -0.5448858 -0.5448858 -0.5184987 -0.5098246 -0.5098246 :EIG00026: -0.4254499 -0.2544893 -0.1729423 0.2469905 0.2824371 :EIG00031: 0.2864574 0.3042347 0.3042347 0.3375524 0.3375524 :EIG00036: 0.3430653 0.3923939 0.4130938 0.4130938 0.4139891 :EIG00041: 0.4139891 0.4899651 0.5277136 0.5291712 0.5557555 :EIG00046: 0.5557555 0.5701632 0.6799405 0.7542314 0.7542314 :EIG00051: 0.7581556 0.7835769 0.8344829 0.8349014 0.8365437 :EIG00056: 0.8484036 0.8484036 0.8573816 0.8573816 0.8592201 :EIG00061: 0.8624604 0.8671232 0.8671232 0.8744942 0.8830439 :EIG00066: 0.8830439 0.9004742 0.9362911 0.9634247 0.9931792 :EIG00071: 1.0109691 1.0595000 1.0800896 1.0869557 1.0869557 :EIG00076: 1.1078257 1.1078257 1.1830837 1.2508654 1.2508654 :EIG00081: 1.2674704 1.3574062 1.4378317 1.4617343 1.4617343 :EIG00086: 1.5264585 1.5313240 1.5703291 1.5762546 1.5762546 :EIG00091: 1.6788887 1.6788887 1.6922400 1.7607765 1.8687684 :EIG00096: 1.9084193 1.9084193 1.9482539 1.9675515 1.9675515 :EIG00101: 1.9687310 1.9910100 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369602 0.421801 2.00000000 :BAN00039: 39 0.378304 0.439538 2.00000000 :BAN00040: 40 0.401602 0.441259 2.00000000 :BAN00041: 41 0.413989 0.458202 2.00000000 :BAN00042: 42 0.440503 0.494356 2.00000000 :BAN00043: 43 0.451293 0.527716 2.00000000 :BAN00044: 44 0.460380 0.546784 1.98158003 :BAN00045: 45 0.494401 0.557307 1.93405023 :BAN00046: 46 0.496438 0.557307 1.90553594 :BAN00047: 47 0.514612 0.657709 0.09555616 :BAN00048: 48 0.517838 0.681844 0.08327764 :BAN00049: 49 0.593395 0.754231 0.00000000 :BAN00050: 50 0.593861 0.754231 0.00000000 :BAN00051: 51 0.743753 0.835642 0.00000000 :BAN00052: 52 0.783577 0.836960 0.00000000 :BAN00053: 53 0.822391 0.842326 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3053 0.0000 1.2953 1.2753 1.1708 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.077616 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781764 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210662 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.506829 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829592308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243269049 Ry :2S 001: 2S -59.166857214 Ry :2PP001: 2P* -50.869131292 Ry :2P 001: 2P -49.951703410 Ry :3S 001: 3S -5.836303045 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.323 0.000 0.000 -583.323 :1S 002: 1S -860.072634171 Ry :2S 002: 2S -108.205008097 Ry :2PP002: 2P* -96.561569667 Ry :2P 002: 2P -93.874284439 Ry :3S 002: 3S -12.961854899 Ry :3PP002: 3P* -9.050813691 Ry :3P 002: 3P -8.681762760 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545005653 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.350 0.000 0.000 -765.350 :1S 004: 1S -2844.675414028 Ry :2S 004: 2S -451.659570770 Ry :2PP004: 2P* -425.873881268 Ry :2P 004: 2P -395.508527580 Ry :3S 004: 3S -95.664350937 Ry :3PP004: 3P* -84.798395126 Ry :3P 004: 3P -78.879905583 Ry :3DD004: 3D* -59.858078280 Ry :3D 004: 3D -58.591918246 Ry :4S 004: 4S -18.370195385 Ry :4PP004: 4P* -14.373385275 Ry :4P 004: 4P -13.115621519 Ry :4DD004: 4D* -6.567201577 Ry :4D 004: 4D -6.349086124 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866245 0.000000 14883.120513 14888.986758 :RTO002: 2 39.252749 0.000000 34991.570302 35030.823051 :RTO003: 3 15.200870 0.000000 304.050024 319.250895 :RTO004: 4 321.200204 0.000000 350518.818114 350840.018318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001153 :DIS : CHARGE DISTANCE ( 0.0007756 for atom 1 spin 1) 0.0003216 :BIG check (qbig,qrms,qtot) 0.259D-03 0.305D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10668 DISTAN 0.0002151 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003360 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 0.9850 Expected 0.1355 Next 0.1308 All 1.0122 :INFO : Bounds 0.619D-01 0.200D+00 0.764D+00 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.985 PRED 0.135 NEXT 0.131 :INFO : DMIXM and Projections 0.619D-01 0.131D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.189D-03 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.892D-03 ANGLE= 114.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213788 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.122 0.000 0.000 160.122 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.595 0.000 0.000 121.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.122 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.595000000 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 = 0.55091E+00 :EFG001: EFG = 0.85472 *10**21 V / m**2 V20 TOT/SRF= 0.74021 -0.03485 V22 TOT/SRF= 0.00000 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 = 0.34433E+00 :EFG002: EFG = -1.83968 *10**21 V / m**2 V20 TOT/SRF= -1.59321 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 -1.83968 0.00000 0.00000 -1.83968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08238 *10**21 V / m**2 V20 TOT/SRF= 0.93737 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54119 0.00000 0.00000 -0.54119 0.00000 0.00000 0.00000 -0.54119 0.00000 0.00000 -0.54119 0.00000 0.00000 0.00000 1.08238 0.00000 0.00000 1.08238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90179E-01 :EFG004: EFG = 3.50937 *10**21 V / m**2 V20 TOT/SRF= 3.03921 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75469 0.00000 0.00000 -1.75469 0.00000 0.00000 0.00000 -1.75469 0.00000 0.00000 -1.75469 0.00000 0.00000 0.00000 3.50937 0.00000 0.00000 3.50937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.046 0.000 0.000 743.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.930 0.000 0.000 886.930 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654828E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654828E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :DEN : DENSITY INTEGRALS = -19163.448382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05138 -0.29101 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474179 -3.3474179 -3.3433142 -3.3433142 -3.3376748 :EIG00006: -3.3368034 -1.9686789 -1.9684366 -1.9678885 -1.9678885 :EIG00011: -1.9678312 -1.9678312 -1.9676858 -1.9676659 -1.9668592 :EIG00016: -1.9668136 -1.7311053 -1.7144366 -0.7939900 -0.6958783 :EIG00021: -0.5448908 -0.5448908 -0.5185022 -0.5098297 -0.5098297 :EIG00026: -0.4254522 -0.2544839 -0.1729393 0.2469886 0.2824381 :EIG00031: 0.2864535 0.3042320 0.3042320 0.3375541 0.3375541 :EIG00036: 0.3430678 0.3923988 0.4130972 0.4130972 0.4139873 :EIG00041: 0.4139873 0.4899639 0.5277168 0.5291687 0.5557571 :EIG00046: 0.5557571 0.5701655 0.6799390 0.7542300 0.7542300 :EIG00051: 0.7581515 0.7835736 0.8344859 0.8348989 0.8365446 :EIG00056: 0.8484010 0.8484010 0.8573797 0.8573797 0.8592176 :EIG00061: 0.8624592 0.8671216 0.8671216 0.8744923 0.8830417 :EIG00066: 0.8830417 0.9004681 0.9362904 0.9634208 0.9931778 :EIG00071: 1.0109633 1.0595005 1.0800864 1.0869557 1.0869557 :EIG00076: 1.1078245 1.1078245 1.1830804 1.2508642 1.2508642 :EIG00081: 1.2674685 1.3574062 1.4378304 1.4617334 1.4617334 :EIG00086: 1.5264610 1.5313199 1.5703316 1.5762556 1.5762556 :EIG00091: 1.6788857 1.6788857 1.6922464 1.7607739 1.8687687 :EIG00096: 1.9084196 1.9084196 1.9482493 1.9675498 1.9675498 :EIG00101: 1.9687295 1.9910084 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369604 0.421798 2.00000000 :BAN00039: 39 0.378305 0.439538 2.00000000 :BAN00040: 40 0.401600 0.441261 2.00000000 :BAN00041: 41 0.413987 0.458205 2.00000000 :BAN00042: 42 0.440506 0.494355 2.00000000 :BAN00043: 43 0.451292 0.527719 2.00000000 :BAN00044: 44 0.460381 0.546782 1.98158306 :BAN00045: 45 0.494403 0.557308 1.93404564 :BAN00046: 46 0.496439 0.557308 1.90554283 :BAN00047: 47 0.514613 0.657708 0.09555447 :BAN00048: 48 0.517839 0.681843 0.08327400 :BAN00049: 49 0.593396 0.754230 0.00000000 :BAN00050: 50 0.593863 0.754230 0.00000000 :BAN00051: 51 0.743751 0.835640 0.00000000 :BAN00052: 52 0.783574 0.836957 0.00000000 :BAN00053: 53 0.822388 0.842324 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3052 0.0000 1.2953 1.2752 1.1708 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1200 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.076643 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5910 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.781945 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210696 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499144 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.506482 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829584393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243271681 Ry :2S 001: 2S -59.166864204 Ry :2PP001: 2P* -50.869137902 Ry :2P 001: 2P -49.951710051 Ry :3S 001: 3S -5.836304590 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 -860.072631839 Ry :2S 002: 2S -108.205005328 Ry :2PP002: 2P* -96.561566964 Ry :2P 002: 2P -93.874281727 Ry :3S 002: 3S -12.961851851 Ry :3PP002: 3P* -9.050810651 Ry :3P 002: 3P -8.681759720 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545001698 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.343 0.000 0.000 -765.343 :1S 004: 1S -2844.675413496 Ry :2S 004: 2S -451.659569868 Ry :2PP004: 2P* -425.873880433 Ry :2P 004: 2P -395.508526721 Ry :3S 004: 3S -95.664349679 Ry :3PP004: 3P* -84.798393883 Ry :3P 004: 3P -78.879904337 Ry :3DD004: 3D* -59.858077056 Ry :3D 004: 3D -58.591917019 Ry :4S 004: 4S -18.370195070 Ry :4PP004: 4P* -14.373385070 Ry :4P 004: 4P -13.115621440 Ry :4DD004: 4D* -6.567201806 Ry :4D 004: 4D -6.349086400 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866182 0.000000 14883.120616 14888.986798 :RTO002: 2 39.252659 0.000000 34991.570314 35030.822973 :RTO003: 3 15.200844 0.000000 304.050020 319.250863 :RTO004: 4 321.200058 0.000000 350518.818063 350840.018122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162009 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213788 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001159 :DIS : CHARGE DISTANCE ( 0.0008299 for atom 1 spin 1) 0.0003333 :BIG check (qbig,qrms,qtot) 0.277D-03 0.322D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10675 DISTAN 0.0002167 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0003413 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0117 Expected 0.1308 Next 0.4432 All 1.0153 :INFO : Bounds 0.610D-01 0.200D+00 0.226D+00 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 3.887 RED 1.012 PRED 0.131 NEXT 0.443 :INFO : DMIXM and Projections 0.610D-01 0.443D+00 :DIRP : |BROYD|= 0.295D-02 |PRATT|= 0.199D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.895D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.936 0.000 0.000 159.936 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.587 0.000 0.000 121.587 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.936 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.587000000 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 = 0.55072E+00 :EFG001: EFG = 0.92057 *10**21 V / m**2 V20 TOT/SRF= 0.79724 -0.03480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46028 0.00000 0.00000 -0.46028 0.00000 0.00000 0.00000 -0.46028 0.00000 0.00000 -0.46028 0.00000 0.00000 0.00000 0.92057 0.00000 0.00000 0.92057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34427E+00 :EFG002: EFG = -1.87210 *10**21 V / m**2 V20 TOT/SRF= -1.62128 -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 0.93605 0.00000 0.00000 0.93605 0.00000 0.00000 0.00000 0.93605 0.00000 0.00000 0.93605 0.00000 0.00000 0.00000 -1.87210 0.00000 0.00000 -1.87210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08252 *10**21 V / m**2 V20 TOT/SRF= 0.93749 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54126 0.00000 0.00000 -0.54126 0.00000 0.00000 0.00000 -0.54126 0.00000 0.00000 -0.54126 0.00000 0.00000 0.00000 1.08252 0.00000 0.00000 1.08252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90279E-01 :EFG004: EFG = 3.49553 *10**21 V / m**2 V20 TOT/SRF= 3.02722 0.01233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74777 0.00000 0.00000 -1.74777 0.00000 0.00000 0.00000 -1.74777 0.00000 0.00000 -1.74777 0.00000 0.00000 0.00000 3.49553 0.00000 0.00000 3.49553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 747.503 0.000 0.000 747.503 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 888.338 0.000 0.000 888.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654486E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214774E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214774E-02 :DEN : DENSITY INTEGRALS = -19163.446230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19860 -0.83429 v5,v5c,v5x -1.05150 -0.29119 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473301 -3.3473301 -3.3432255 -3.3432255 -3.3378004 :EIG00006: -3.3369289 -1.9687316 -1.9684893 -1.9679325 -1.9679325 :EIG00011: -1.9678752 -1.9678752 -1.9677376 -1.9677177 -1.9669009 :EIG00016: -1.9668552 -1.7310446 -1.7143783 -0.7938933 -0.6957656 :EIG00021: -0.5448102 -0.5448102 -0.5184557 -0.5097529 -0.5097529 :EIG00026: -0.4254021 -0.2545631 -0.1729921 0.2470648 0.2823981 :EIG00031: 0.2865682 0.3043285 0.3043285 0.3374983 0.3374983 :EIG00036: 0.3430842 0.3924319 0.4130268 0.4130268 0.4140745 :EIG00041: 0.4140745 0.4898633 0.5277767 0.5291139 0.5556973 :EIG00046: 0.5556973 0.5702596 0.6799634 0.7542158 0.7542158 :EIG00051: 0.7581655 0.7835901 0.8344731 0.8349428 0.8365149 :EIG00056: 0.8484381 0.8484381 0.8573988 0.8573988 0.8592447 :EIG00061: 0.8624614 0.8671371 0.8671371 0.8745189 0.8830733 :EIG00066: 0.8830733 0.9005578 0.9362881 0.9634834 0.9931680 :EIG00071: 1.0110540 1.0594757 1.0801356 1.0869632 1.0869632 :EIG00076: 1.1078403 1.1078403 1.1831280 1.2508788 1.2508788 :EIG00081: 1.2674799 1.3573976 1.4378370 1.4617550 1.4617550 :EIG00086: 1.5264334 1.5313650 1.5702713 1.5762312 1.5762312 :EIG00091: 1.6789472 1.6789472 1.6921275 1.7607759 1.8687401 :EIG00096: 1.9083896 1.9083896 1.9482767 1.9675804 1.9675804 :EIG00101: 1.9687378 1.9910642 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421898 2.00000000 :BAN00039: 39 0.378352 0.439486 2.00000000 :BAN00040: 40 0.401691 0.441186 2.00000000 :BAN00041: 41 0.414074 0.458208 2.00000000 :BAN00042: 42 0.440448 0.494253 2.00000000 :BAN00043: 43 0.451276 0.527779 2.00000000 :BAN00044: 44 0.460385 0.546742 1.98163203 :BAN00045: 45 0.494408 0.557249 1.93411902 :BAN00046: 46 0.496418 0.557249 1.90567488 :BAN00047: 47 0.514639 0.657706 0.09545453 :BAN00048: 48 0.517822 0.681866 0.08311947 :BAN00049: 49 0.593409 0.754216 0.00000000 :BAN00050: 50 0.593875 0.754216 0.00000000 :BAN00051: 51 0.743743 0.835674 0.00000000 :BAN00052: 52 0.783590 0.836998 0.00000000 :BAN00053: 53 0.822409 0.842362 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2958 1.2746 1.1702 2.4517 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1199 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.009030 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9677 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5910 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.780378 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421279 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210966 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499118 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.509753 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828804213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1236597242 = 26.1687486017 sum_i Sigma_oo(i)*n(i)/2= 81.8873439801 *n/2= 81.8974529288 :EORB -0.701734719436 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243090888 Ry :2S 001: 2S -59.166680868 Ry :2PP001: 2P* -50.868951974 Ry :2P 001: 2P -49.951524385 Ry :3S 001: 3S -5.836276200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.301 0.000 0.000 -585.301 :1S 002: 1S -860.072714843 Ry :2S 002: 2S -108.205084030 Ry :2PP002: 2P* -96.561647232 Ry :2P 002: 2P -93.874361791 Ry :3S 002: 3S -12.961898508 Ry :3PP002: 3P* -9.050857256 Ry :3P 002: 3P -8.681805793 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544944590 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.861 0.000 0.000 -766.861 :1S 004: 1S -2844.675511500 Ry :2S 004: 2S -451.659658567 Ry :2PP004: 2P* -425.873971216 Ry :2P 004: 2P -395.508616764 Ry :3S 004: 3S -95.664415981 Ry :3PP004: 3P* -84.798461394 Ry :3P 004: 3P -78.879970376 Ry :3DD004: 3D* -59.858146684 Ry :3D 004: 3D -58.591986176 Ry :4S 004: 4S -18.370214628 Ry :4PP004: 4P* -14.373402206 Ry :4P 004: 4P -13.115635330 Ry :4DD004: 4D* -6.567209030 Ry :4D 004: 4D -6.349092531 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867133 0.000000 14883.117952 14888.985084 :RTO002: 2 39.253379 0.000000 34991.570329 35030.823708 :RTO003: 3 15.200960 0.000000 304.050083 319.251042 :RTO004: 4 321.202873 0.000000 350518.826557 350840.029429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212790 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002158 :DIS : CHARGE DISTANCE ( 0.0003498 for atom 2 spin 1) 0.0002291 :BIG check (qbig,qrms,qtot) 0.117D-03 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10749 DISTAN 0.0001841 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001300 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.6583 Expected 0.4432 Next 0.9463 All 0.4134 :INFO : Bounds 0.122D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.695 RED 0.658 PRED 0.443 NEXT 0.946 :INFO : DMIXM and Projections 0.106D+00 0.946D+00 :DIRP : |BROYD|= 0.551D-03 |PRATT|= 0.279D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.640D-03 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.202 0.000 0.000 162.202 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 0.000 162.202 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 162.202000000 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 -------- --------- :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 = 0.55077E+00 :EFG001: EFG = 0.92038 *10**21 V / m**2 V20 TOT/SRF= 0.79707 -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 -0.46019 0.00000 0.00000 -0.46019 0.00000 0.00000 0.00000 -0.46019 0.00000 0.00000 -0.46019 0.00000 0.00000 0.00000 0.92038 0.00000 0.00000 0.92038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86445 *10**21 V / m**2 V20 TOT/SRF= -1.61466 -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 0.93222 0.00000 0.00000 0.93222 0.00000 0.00000 0.00000 0.93222 0.00000 0.00000 0.93222 0.00000 0.00000 0.00000 -1.86445 0.00000 0.00000 -1.86445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.08252 *10**21 V / m**2 V20 TOT/SRF= 0.93749 -0.09376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54126 0.00000 0.00000 -0.54126 0.00000 0.00000 0.00000 -0.54126 0.00000 0.00000 -0.54126 0.00000 0.00000 0.00000 1.08252 0.00000 0.00000 1.08252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90255E-01 :EFG004: EFG = 3.50193 *10**21 V / m**2 V20 TOT/SRF= 3.03276 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75096 0.00000 0.00000 -1.75096 0.00000 0.00000 0.00000 -1.75096 0.00000 0.00000 -1.75096 0.00000 0.00000 0.00000 3.50193 0.00000 0.00000 3.50193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.471 0.000 0.000 745.471 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 888.098 0.000 0.000 888.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214846E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214846E-02 :DEN : DENSITY INTEGRALS = -19163.450304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19855 -0.83429 v5,v5c,v5x -1.05145 -0.29114 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472983 -3.3472983 -3.3431937 -3.3431937 -3.3377894 :EIG00006: -3.3369179 -1.9686640 -1.9684217 -1.9678680 -1.9678680 :EIG00011: -1.9678107 -1.9678107 -1.9676700 -1.9676501 -1.9668374 :EIG00016: -1.9667917 -1.7310718 -1.7144053 -0.7939177 -0.6957900 :EIG00021: -0.5448374 -0.5448374 -0.5184777 -0.5097796 -0.5097796 :EIG00026: -0.4254194 -0.2545200 -0.1729501 0.2470597 0.2824242 :EIG00031: 0.2865444 0.3043065 0.3043065 0.3375255 0.3375255 :EIG00036: 0.3431053 0.3924744 0.4130632 0.4130632 0.4140562 :EIG00041: 0.4140562 0.4898824 0.5278145 0.5291280 0.5557251 :EIG00046: 0.5557251 0.5702969 0.6799722 0.7542376 0.7542376 :EIG00051: 0.7581603 0.7835794 0.8345045 0.8349147 0.8365304 :EIG00056: 0.8484129 0.8484129 0.8573769 0.8573769 0.8592215 :EIG00061: 0.8624461 0.8671141 0.8671141 0.8744964 0.8830483 :EIG00066: 0.8830483 0.9005352 0.9362751 0.9634666 0.9931627 :EIG00071: 1.0110293 1.0594849 1.0801307 1.0869719 1.0869719 :EIG00076: 1.1078374 1.1078374 1.1831260 1.2508847 1.2508847 :EIG00081: 1.2674767 1.3574110 1.4378550 1.4617612 1.4617612 :EIG00086: 1.5264668 1.5313601 1.5703027 1.5762456 1.5762456 :EIG00091: 1.6789427 1.6789427 1.6921617 1.7607842 1.8687512 :EIG00096: 1.9084033 1.9084033 1.9482726 1.9675881 1.9675881 :EIG00101: 1.9687399 1.9910606 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.421879 2.00000000 :BAN00039: 39 0.378357 0.439511 2.00000000 :BAN00040: 40 0.401673 0.441214 2.00000000 :BAN00041: 41 0.414056 0.458242 2.00000000 :BAN00042: 42 0.440477 0.494272 2.00000000 :BAN00043: 43 0.451295 0.527817 2.00000000 :BAN00044: 44 0.460403 0.546756 1.98164422 :BAN00045: 45 0.494425 0.557277 1.93410473 :BAN00046: 46 0.496445 0.557277 1.90570261 :BAN00047: 47 0.514670 0.657725 0.09544364 :BAN00048: 48 0.517850 0.681878 0.08310481 :BAN00049: 49 0.593440 0.754238 0.00000000 :BAN00050: 50 0.593906 0.754238 0.00000000 :BAN00051: 51 0.743762 0.835652 0.00000000 :BAN00052: 52 0.783579 0.836972 0.00000000 :BAN00053: 53 0.822393 0.842337 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1925 0.0261 2.1184 4.3053 0.0000 1.2950 1.2721 1.1696 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1202 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.901105 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0175 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844401 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421272 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208991 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.494818 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829651168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243105449 Ry :2S 001: 2S -59.166681298 Ry :2PP001: 2P* -50.868954494 Ry :2P 001: 2P -49.951526717 Ry :3S 001: 3S -5.836252384 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.095 0.000 0.000 -584.095 :1S 002: 1S -860.072623997 Ry :2S 002: 2S -108.205001223 Ry :2PP002: 2P* -96.561562989 Ry :2P 002: 2P -93.874277737 Ry :3S 002: 3S -12.961831744 Ry :3PP002: 3P* -9.050790606 Ry :3P 002: 3P -8.681739422 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544943164 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.565 0.000 0.000 -766.565 :1S 004: 1S -2844.675488697 Ry :2S 004: 2S -451.659644686 Ry :2PP004: 2P* -425.873955469 Ry :2P 004: 2P -395.508601682 Ry :3S 004: 3S -95.664418241 Ry :3PP004: 3P* -84.798462840 Ry :3P 004: 3P -78.879972667 Ry :3DD004: 3D* -59.858146757 Ry :3D 004: 3D -58.591986545 Ry :4S 004: 4S -18.370234197 Ry :4PP004: 4P* -14.373422165 Ry :4P 004: 4P -13.115655973 Ry :4DD004: 4D* -6.567230692 Ry :4D 004: 4D -6.349114397 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866544 0.000000 14883.118386 14888.984930 :RTO002: 2 39.248796 0.000000 34991.569908 35030.818703 :RTO003: 3 15.200880 0.000000 304.050046 319.250925 :RTO004: 4 321.202278 0.000000 350518.823527 350840.025805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212720 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000652 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001592 :DIS : CHARGE DISTANCE ( 0.0007869 for atom 1 spin 1) 0.0002840 :BIG check (qbig,qrms,qtot) 0.262D-03 0.288D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10709 DISTAN 0.0001504 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002613 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 1.5347 Expected 0.9463 Next 0.3416 All 1.8394 :INFO : Bounds 0.575D-01 0.200D+00 0.293D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 1.535 PRED 0.946 NEXT 0.342 :INFO : DMIXM and Projections 0.575D-01 0.342D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.126D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.642D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213390 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.376 0.000 0.000 161.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.533 0.000 0.000 121.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 161.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 161.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.533000000 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 = 0.55082E+00 :EFG001: EFG = 0.91337 *10**21 V / m**2 V20 TOT/SRF= 0.79100 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45668 0.00000 0.00000 -0.45668 0.00000 0.00000 0.00000 -0.45668 0.00000 0.00000 -0.45668 0.00000 0.00000 0.00000 0.91337 0.00000 0.00000 0.91337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86683 *10**21 V / m**2 V20 TOT/SRF= -1.61672 -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 0.93342 0.00000 0.00000 0.93342 0.00000 0.00000 0.00000 0.93342 0.00000 0.00000 0.93342 0.00000 0.00000 0.00000 -1.86683 0.00000 0.00000 -1.86683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08214 *10**21 V / m**2 V20 TOT/SRF= 0.93716 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54107 0.00000 0.00000 -0.54107 0.00000 0.00000 0.00000 -0.54107 0.00000 0.00000 -0.54107 0.00000 0.00000 0.00000 1.08214 0.00000 0.00000 1.08214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90234E-01 :EFG004: EFG = 3.50048 *10**21 V / m**2 V20 TOT/SRF= 3.03150 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75024 0.00000 0.00000 -1.75024 0.00000 0.00000 0.00000 -1.75024 0.00000 0.00000 -1.75024 0.00000 0.00000 0.00000 3.50048 0.00000 0.00000 3.50048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.982 0.000 0.000 743.982 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 888.135 0.000 0.000 888.135 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560950E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654172E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654172E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214786E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214786E-02 :DEN : DENSITY INTEGRALS = -19163.448759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05142 -0.29111 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473242 -3.3473242 -3.3432200 -3.3432200 -3.3377876 :EIG00006: -3.3369162 -1.9686474 -1.9684051 -1.9678508 -1.9678508 :EIG00011: -1.9677935 -1.9677935 -1.9676533 -1.9676334 -1.9668199 :EIG00016: -1.9667743 -1.7310896 -1.7144227 -0.7939413 -0.6958175 :EIG00021: -0.5448575 -0.5448575 -0.5184915 -0.5097993 -0.5097993 :EIG00026: -0.4254339 -0.2544985 -0.1729349 0.2470442 0.2824327 :EIG00031: 0.2865183 0.3042834 0.3042834 0.3375323 0.3375323 :EIG00036: 0.3431015 0.3924697 0.4130770 0.4130770 0.4140333 :EIG00041: 0.4140333 0.4898853 0.5277955 0.5291256 0.5557307 :EIG00046: 0.5557307 0.5702770 0.6799672 0.7542356 0.7542356 :EIG00051: 0.7581504 0.7835683 0.8345042 0.8348968 0.8365370 :EIG00056: 0.8483956 0.8483956 0.8573631 0.8573631 0.8592057 :EIG00061: 0.8624370 0.8671004 0.8671004 0.8744811 0.8830313 :EIG00066: 0.8830313 0.9005150 0.9362661 0.9634514 0.9931564 :EIG00071: 1.0110089 1.0594878 1.0801200 1.0869715 1.0869715 :EIG00076: 1.1078322 1.1078322 1.1831173 1.2508801 1.2508801 :EIG00081: 1.2674700 1.3574123 1.4378562 1.4617594 1.4617594 :EIG00086: 1.5264770 1.5313508 1.5703199 1.5762521 1.5762521 :EIG00091: 1.6789306 1.6789306 1.6921855 1.7607805 1.8687569 :EIG00096: 1.9084099 1.9084099 1.9482629 1.9675848 1.9675848 :EIG00101: 1.9687371 1.9910503 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421855 2.00000000 :BAN00039: 39 0.378346 0.439512 2.00000000 :BAN00040: 40 0.401651 0.441222 2.00000000 :BAN00041: 41 0.414033 0.458239 2.00000000 :BAN00042: 42 0.440483 0.494275 2.00000000 :BAN00043: 43 0.451292 0.527798 2.00000000 :BAN00044: 44 0.460403 0.546752 1.98164193 :BAN00045: 45 0.494420 0.557283 1.93408949 :BAN00046: 46 0.496441 0.557283 1.90569004 :BAN00047: 47 0.514660 0.657720 0.09545789 :BAN00048: 48 0.517844 0.681873 0.08312065 :BAN00049: 49 0.593431 0.754236 0.00000000 :BAN00050: 50 0.593897 0.754236 0.00000000 :BAN00051: 51 0.743758 0.835636 0.00000000 :BAN00052: 52 0.783568 0.836954 0.00000000 :BAN00053: 53 0.822380 0.842320 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2950 1.2722 1.1697 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.910277 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844281 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209005 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499103 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.494039 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.830032882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243128525 Ry :2S 001: 2S -59.166725713 Ry :2PP001: 2P* -50.868996973 Ry :2P 001: 2P -49.951569354 Ry :3S 001: 3S -5.836272557 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.236 0.000 0.000 -583.236 :1S 002: 1S -860.072598384 Ry :2S 002: 2S -108.204977230 Ry :2PP002: 2P* -96.561538611 Ry :2P 002: 2P -93.874253410 Ry :3S 002: 3S -12.961814504 Ry :3PP002: 3P* -9.050773410 Ry :3P 002: 3P -8.681722350 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544973603 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.580 0.000 0.000 -766.580 :1S 004: 1S -2844.675494826 Ry :2S 004: 2S -451.659652092 Ry :2PP004: 2P* -425.873962618 Ry :2P 004: 2P -395.508608923 Ry :3S 004: 3S -95.664427841 Ry :3PP004: 3P* -84.798472328 Ry :3P 004: 3P -78.879982278 Ry :3DD004: 3D* -59.858156063 Ry :3D 004: 3D -58.591995892 Ry :4S 004: 4S -18.370246932 Ry :4PP004: 4P* -14.373435040 Ry :4P 004: 4P -13.115669042 Ry :4DD004: 4D* -6.567244164 Ry :4D 004: 4D -6.349127935 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866343 0.000000 14883.118769 14888.985112 :RTO002: 2 39.248541 0.000000 34991.569761 35030.818302 :RTO003: 3 15.200898 0.000000 304.050050 319.250948 :RTO004: 4 321.202123 0.000000 350518.822885 350840.025008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213390 :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 = 0.0005494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000618 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001517 :DIS : CHARGE DISTANCE ( 0.0005494 for atom 1 spin 1) 0.0002229 :BIG check (qbig,qrms,qtot) 0.183D-03 0.208D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10715 DISTAN 0.0001391 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002050 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.8576 Expected 0.3416 Next 0.4430 All 0.7903 :INFO : Bounds 0.727D-01 0.200D+00 0.226D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 3.790 RED 0.858 PRED 0.342 NEXT 0.443 :INFO : DMIXM and Projections 0.727D-01 0.443D+00 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.149D-03 ANGLE= 72.7 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.642D-03 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.746 0.000 0.000 160.746 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.555 0.000 0.000 121.555 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.746 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.555 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.555000000 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 = 0.55084E+00 :EFG001: EFG = 0.90957 *10**21 V / m**2 V20 TOT/SRF= 0.78771 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45478 0.00000 0.00000 -0.45478 0.00000 0.00000 0.00000 -0.45478 0.00000 0.00000 -0.45478 0.00000 0.00000 0.00000 0.90957 0.00000 0.00000 0.90957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87335 *10**21 V / m**2 V20 TOT/SRF= -1.62237 -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 0.93668 0.00000 0.00000 0.93668 0.00000 0.00000 0.00000 0.93668 0.00000 0.00000 0.93668 0.00000 0.00000 0.00000 -1.87335 0.00000 0.00000 -1.87335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08187 *10**21 V / m**2 V20 TOT/SRF= 0.93692 -0.09374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 1.08187 0.00000 0.00000 1.08187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90225E-01 :EFG004: EFG = 3.49787 *10**21 V / m**2 V20 TOT/SRF= 3.02924 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74893 0.00000 0.00000 -1.74893 0.00000 0.00000 0.00000 -1.74893 0.00000 0.00000 -1.74893 0.00000 0.00000 0.00000 3.49787 0.00000 0.00000 3.49787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.378 0.000 0.000 743.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.033 0.000 0.000 888.033 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654155E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214711E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214711E-02 :DEN : DENSITY INTEGRALS = -19163.448567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05140 -0.29108 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96934 -0.63482 v5,v5c,v5x 0.33453 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473386 -3.3473386 -3.3432345 -3.3432345 -3.3377831 :EIG00006: -3.3369117 -1.9686596 -1.9684173 -1.9678607 -1.9678607 :EIG00011: -1.9678034 -1.9678034 -1.9676654 -1.9676455 -1.9668292 :EIG00016: -1.9667835 -1.7310897 -1.7144225 -0.7939503 -0.6958298 :EIG00021: -0.5448614 -0.5448614 -0.5184914 -0.5098029 -0.5098029 :EIG00026: -0.4254365 -0.2544957 -0.1729381 0.2470350 0.2824317 :EIG00031: 0.2865056 0.3042736 0.3042736 0.3375322 0.3375322 :EIG00036: 0.3430971 0.3924656 0.4130783 0.4130783 0.4140236 :EIG00041: 0.4140236 0.4898861 0.5277835 0.5291225 0.5557322 :EIG00046: 0.5557322 0.5702658 0.6799606 0.7542291 0.7542291 :EIG00051: 0.7581460 0.7835663 0.8344995 0.8349010 0.8365376 :EIG00056: 0.8483995 0.8483995 0.8573682 0.8573682 0.8592097 :EIG00061: 0.8624422 0.8671071 0.8671071 0.8744858 0.8830362 :EIG00066: 0.8830362 0.9005071 0.9362717 0.9634473 0.9931573 :EIG00071: 1.0110025 1.0594889 1.0801132 1.0869698 1.0869698 :EIG00076: 1.1078309 1.1078309 1.1831112 1.2508754 1.2508754 :EIG00081: 1.2674659 1.3574097 1.4378507 1.4617569 1.4617569 :EIG00086: 1.5264765 1.5313444 1.5703215 1.5762537 1.5762537 :EIG00091: 1.6789228 1.6789228 1.6921936 1.7607750 1.8687570 :EIG00096: 1.9084103 1.9084103 1.9482560 1.9675793 1.9675793 :EIG00101: 1.9687343 1.9910472 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369617 0.421844 2.00000000 :BAN00039: 39 0.378339 0.439512 2.00000000 :BAN00040: 40 0.401641 0.441225 2.00000000 :BAN00041: 41 0.414024 0.458236 2.00000000 :BAN00042: 42 0.440485 0.494276 2.00000000 :BAN00043: 43 0.451288 0.527786 2.00000000 :BAN00044: 44 0.460398 0.546747 1.98163912 :BAN00045: 45 0.494416 0.557284 1.93407523 :BAN00046: 46 0.496438 0.557284 1.90568039 :BAN00047: 47 0.514652 0.657713 0.09546924 :BAN00048: 48 0.517840 0.681866 0.08313601 :BAN00049: 49 0.593425 0.754229 0.00000000 :BAN00050: 50 0.593891 0.754229 0.00000000 :BAN00051: 51 0.743752 0.835639 0.00000000 :BAN00052: 52 0.783566 0.836958 0.00000000 :BAN00053: 53 0.822381 0.842324 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2950 1.2722 1.1697 2.4557 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.916514 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844292 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209093 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 5.0453 0.3840 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493456 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.830588710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243125504 Ry :2S 001: 2S -59.166742893 Ry :2PP001: 2P* -50.869012026 Ry :2P 001: 2P -49.951584588 Ry :3S 001: 3S -5.836282450 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.892 0.000 0.000 -582.892 :1S 002: 1S -860.072611718 Ry :2S 002: 2S -108.204989077 Ry :2PP002: 2P* -96.561550660 Ry :2P 002: 2P -93.874265432 Ry :3S 002: 3S -12.961825487 Ry :3PP002: 3P* -9.050784375 Ry :3P 002: 3P -8.681733300 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544994047 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.507 0.000 0.000 -766.507 :1S 004: 1S -2844.675483338 Ry :2S 004: 2S -451.659639428 Ry :2PP004: 2P* -425.873950196 Ry :2P 004: 2P -395.508596415 Ry :3S 004: 3S -95.664413607 Ry :3PP004: 3P* -84.798458159 Ry :3P 004: 3P -78.879968075 Ry :3DD004: 3D* -59.858142005 Ry :3D 004: 3D -58.591981815 Ry :4S 004: 4S -18.370234787 Ry :4PP004: 4P* -14.373423177 Ry :4P 004: 4P -13.115657502 Ry :4DD004: 4D* -6.567233452 Ry :4D 004: 4D -6.349117344 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866195 0.000000 14883.118820 14888.985014 :RTO002: 2 39.248638 0.000000 34991.569835 35030.818473 :RTO003: 3 15.200921 0.000000 304.050063 319.250984 :RTO004: 4 321.201364 0.000000 350518.822697 350840.024061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263902 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213151 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000786 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001449 :DIS : CHARGE DISTANCE ( 0.0004446 for atom 1 spin 1) 0.0001938 :BIG check (qbig,qrms,qtot) 0.148D-03 0.172D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10723 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001738 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.8915 Expected 0.4430 Next 0.5120 All 0.8525 :INFO : Bounds 0.853D-01 0.200D+00 0.195D+00 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 0.891 PRED 0.443 NEXT 0.512 :INFO : DMIXM and Projections 0.853D-01 0.512D+00 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.163D-03 ANGLE= 101.7 DEGREES :DIRB : |BROYD|= 0.718D-03 |PRATT|= 0.642D-03 ANGLE= 127.7 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483821 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.486 0.000 0.000 160.486 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.526 0.000 0.000 121.526 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.486 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.526 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.526000000 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 = 0.55083E+00 :EFG001: EFG = 0.91293 *10**21 V / m**2 V20 TOT/SRF= 0.79062 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45646 0.00000 0.00000 -0.45646 0.00000 0.00000 0.00000 -0.45646 0.00000 0.00000 -0.45646 0.00000 0.00000 0.00000 0.91293 0.00000 0.00000 0.91293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86714 *10**21 V / m**2 V20 TOT/SRF= -1.61699 -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 0.93357 0.00000 0.00000 0.93357 0.00000 0.00000 0.00000 0.93357 0.00000 0.00000 0.93357 0.00000 0.00000 0.00000 -1.86714 0.00000 0.00000 -1.86714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08184 *10**21 V / m**2 V20 TOT/SRF= 0.93690 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54092 0.00000 0.00000 -0.54092 0.00000 0.00000 0.00000 -0.54092 0.00000 0.00000 -0.54092 0.00000 0.00000 0.00000 1.08184 0.00000 0.00000 1.08184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.49948 *10**21 V / m**2 V20 TOT/SRF= 3.03064 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74974 0.00000 0.00000 -1.74974 0.00000 0.00000 0.00000 -1.74974 0.00000 0.00000 -1.74974 0.00000 0.00000 0.00000 3.49948 0.00000 0.00000 3.49948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.573 0.000 0.000 743.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.042 0.000 0.000 888.042 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654186E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214712E-02 :DEN : DENSITY INTEGRALS = -19163.449834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05141 -0.29109 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473223 -3.3473223 -3.3432181 -3.3432181 -3.3377830 :EIG00006: -3.3369116 -1.9686466 -1.9684042 -1.9678495 -1.9678495 :EIG00011: -1.9677922 -1.9677922 -1.9676524 -1.9676325 -1.9668186 :EIG00016: -1.9667729 -1.7310889 -1.7144219 -0.7939449 -0.6958226 :EIG00021: -0.5448586 -0.5448586 -0.5184909 -0.5098002 -0.5098002 :EIG00026: -0.4254343 -0.2544939 -0.1729329 0.2470418 0.2824347 :EIG00031: 0.2865133 0.3042794 0.3042794 0.3375353 0.3375353 :EIG00036: 0.3431032 0.3924751 0.4130810 0.4130810 0.4140297 :EIG00041: 0.4140297 0.4898882 0.5277980 0.5291265 0.5557349 :EIG00046: 0.5557349 0.5702804 0.6799660 0.7542359 0.7542359 :EIG00051: 0.7581498 0.7835685 0.8345069 0.8348998 0.8365391 :EIG00056: 0.8483986 0.8483986 0.8573667 0.8573667 0.8592088 :EIG00061: 0.8624407 0.8671047 0.8671047 0.8744846 0.8830348 :EIG00066: 0.8830348 0.9005122 0.9362701 0.9634506 0.9931579 :EIG00071: 1.0110067 1.0594899 1.0801176 1.0869725 1.0869725 :EIG00076: 1.1078329 1.1078329 1.1831158 1.2508797 1.2508797 :EIG00081: 1.2674691 1.3574129 1.4378555 1.4617601 1.4617601 :EIG00086: 1.5264803 1.5313492 1.5703226 1.5762544 1.5762544 :EIG00091: 1.6789286 1.6789286 1.6921917 1.7607796 1.8687580 :EIG00096: 1.9084115 1.9084115 1.9482607 1.9675841 1.9675841 :EIG00101: 1.9687373 1.9910511 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.421851 2.00000000 :BAN00039: 39 0.378345 0.439516 2.00000000 :BAN00040: 40 0.401647 0.441227 2.00000000 :BAN00041: 41 0.414030 0.458243 2.00000000 :BAN00042: 42 0.440488 0.494278 2.00000000 :BAN00043: 43 0.451293 0.527801 2.00000000 :BAN00044: 44 0.460404 0.546752 1.98164096 :BAN00045: 45 0.494421 0.557287 1.93407823 :BAN00046: 46 0.496445 0.557287 1.90568591 :BAN00047: 47 0.514662 0.657720 0.09545751 :BAN00048: 48 0.517847 0.681872 0.08312226 :BAN00049: 49 0.593434 0.754236 0.00000000 :BAN00050: 50 0.593900 0.754236 0.00000000 :BAN00051: 51 0.743759 0.835639 0.00000000 :BAN00052: 52 0.783568 0.836957 0.00000000 :BAN00053: 53 0.822382 0.842323 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2950 1.2722 1.1697 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.911432 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844527 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209046 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493872 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829956109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243112253 Ry :2S 001: 2S -59.166720792 Ry :2PP001: 2P* -50.868990740 Ry :2P 001: 2P -49.951563236 Ry :3S 001: 3S -5.836270242 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.998 0.000 0.000 -582.998 :1S 002: 1S -860.072596172 Ry :2S 002: 2S -108.204975090 Ry :2PP002: 2P* -96.561536440 Ry :2P 002: 2P -93.874251244 Ry :3S 002: 3S -12.961813337 Ry :3PP002: 3P* -9.050772254 Ry :3P 002: 3P -8.681721216 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544981405 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.510 0.000 0.000 -766.510 :1S 004: 1S -2844.675484260 Ry :2S 004: 2S -451.659641767 Ry :2PP004: 2P* -425.873952250 Ry :2P 004: 2P -395.508598571 Ry :3S 004: 3S -95.664418055 Ry :3PP004: 3P* -84.798462507 Ry :3P 004: 3P -78.879972508 Ry :3DD004: 3D* -59.858146191 Ry :3D 004: 3D -58.591986034 Ry :4S 004: 4S -18.370239478 Ry :4PP004: 4P* -14.373427756 Ry :4P 004: 4P -13.115661971 Ry :4DD004: 4D* -6.567237589 Ry :4D 004: 4D -6.349121437 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866285 0.000000 14883.118655 14888.984940 :RTO002: 2 39.248516 0.000000 34991.569755 35030.818271 :RTO003: 3 15.200908 0.000000 304.050054 319.250962 :RTO004: 4 321.201777 0.000000 350518.822447 350840.024225 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431976 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213064 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000655 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001428 :DIS : CHARGE DISTANCE ( 0.0005296 for atom 1 spin 1) 0.0002145 :BIG check (qbig,qrms,qtot) 0.177D-03 0.200D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10730 DISTAN 0.0001376 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001966 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0959 Expected 0.5120 Next 0.4536 All 1.1267 :INFO : Bounds 0.757D-01 0.200D+00 0.220D+00 0.757D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 1.096 PRED 0.512 NEXT 0.454 :INFO : DMIXM and Projections 0.757D-01 0.454D+00 :DIRP : |BROYD|= 0.518D-03 |PRATT|= 0.153D-03 ANGLE= 106.4 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.642D-03 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213326 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483824 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.575 0.000 0.000 160.575 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.532 0.000 0.000 121.532 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.575 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.532 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.532000000 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 = 0.55083E+00 :EFG001: EFG = 0.91523 *10**21 V / m**2 V20 TOT/SRF= 0.79261 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45762 0.00000 0.00000 -0.45762 0.00000 0.00000 0.00000 -0.45762 0.00000 0.00000 -0.45762 0.00000 0.00000 0.00000 0.91523 0.00000 0.00000 0.91523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85694 *10**21 V / m**2 V20 TOT/SRF= -1.60816 -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 0.92847 0.00000 0.00000 0.92847 0.00000 0.00000 0.00000 0.92847 0.00000 0.00000 0.92847 0.00000 0.00000 0.00000 -1.85694 0.00000 0.00000 -1.85694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08129 *10**21 V / m**2 V20 TOT/SRF= 0.93643 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 1.08129 0.00000 0.00000 1.08129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90234E-01 :EFG004: EFG = 3.49931 *10**21 V / m**2 V20 TOT/SRF= 3.03049 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74966 0.00000 0.00000 -1.74966 0.00000 0.00000 0.00000 -1.74966 0.00000 0.00000 -1.74966 0.00000 0.00000 0.00000 3.49931 0.00000 0.00000 3.49931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.309 0.000 0.000 743.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.005 0.000 0.000 888.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654293E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214596E-02 :DEN : DENSITY INTEGRALS = -19163.451087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05141 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96936 -0.63482 v5,v5c,v5x 0.33454 0.96936 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473156 -3.3473156 -3.3432113 -3.3432113 -3.3377853 :EIG00006: -3.3369139 -1.9686290 -1.9683866 -1.9678343 -1.9678343 :EIG00011: -1.9677770 -1.9677770 -1.9676349 -1.9676150 -1.9668044 :EIG00016: -1.9667587 -1.7310891 -1.7144221 -0.7939437 -0.6958209 :EIG00021: -0.5448577 -0.5448577 -0.5184906 -0.5097993 -0.5097993 :EIG00026: -0.4254332 -0.2544854 -0.1729231 0.2470460 0.2824395 :EIG00031: 0.2865163 0.3042810 0.3042810 0.3375394 0.3375394 :EIG00036: 0.3431083 0.3924820 0.4130871 0.4130871 0.4140311 :EIG00041: 0.4140311 0.4898886 0.5278055 0.5291277 0.5557377 :EIG00046: 0.5557377 0.5702874 0.6799706 0.7542414 0.7542414 :EIG00051: 0.7581524 0.7835699 0.8345146 0.8348980 0.8365439 :EIG00056: 0.8483970 0.8483970 0.8573654 0.8573654 0.8592074 :EIG00061: 0.8624405 0.8671029 0.8671029 0.8744833 0.8830329 :EIG00066: 0.8830329 0.9005144 0.9362694 0.9634526 0.9931589 :EIG00071: 1.0110084 1.0594928 1.0801196 1.0869765 1.0869765 :EIG00076: 1.1078356 1.1078356 1.1831190 1.2508842 1.2508842 :EIG00081: 1.2674719 1.3574171 1.4378600 1.4617643 1.4617643 :EIG00086: 1.5264868 1.5313538 1.5703287 1.5762574 1.5762574 :EIG00091: 1.6789327 1.6789327 1.6921981 1.7607837 1.8687616 :EIG00096: 1.9084156 1.9084156 1.9482639 1.9675890 1.9675890 :EIG00101: 1.9687416 1.9910543 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369627 0.421853 2.00000000 :BAN00039: 39 0.378349 0.439518 2.00000000 :BAN00040: 40 0.401649 0.441229 2.00000000 :BAN00041: 41 0.414031 0.458248 2.00000000 :BAN00042: 42 0.440491 0.494278 2.00000000 :BAN00043: 43 0.451296 0.527808 2.00000000 :BAN00044: 44 0.460409 0.546754 1.98164647 :BAN00045: 45 0.494424 0.557290 1.93408490 :BAN00046: 46 0.496448 0.557290 1.90570079 :BAN00047: 47 0.514668 0.657725 0.09545349 :BAN00048: 48 0.517851 0.681877 0.08311435 :BAN00049: 49 0.593439 0.754241 0.00000000 :BAN00050: 50 0.593905 0.754241 0.00000000 :BAN00051: 51 0.743764 0.835638 0.00000000 :BAN00052: 52 0.783570 0.836956 0.00000000 :BAN00053: 53 0.822383 0.842322 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2950 1.2721 1.1696 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.908764 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844852 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209047 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 5.0453 0.3840 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.494258 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829407584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243096933 Ry :2S 001: 2S -59.166708578 Ry :2PP001: 2P* -50.868978030 Ry :2P 001: 2P -49.951550572 Ry :3S 001: 3S -5.836266233 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.854 0.000 0.000 -582.854 :1S 002: 1S -860.072575370 Ry :2S 002: 2S -108.204955778 Ry :2PP002: 2P* -96.561516878 Ry :2P 002: 2P -93.874231715 Ry :3S 002: 3S -12.961797088 Ry :3PP002: 3P* -9.050756050 Ry :3P 002: 3P -8.681705079 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544978288 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.489 0.000 0.000 -766.489 :1S 004: 1S -2844.675483863 Ry :2S 004: 2S -451.659642972 Ry :2PP004: 2P* -425.873953150 Ry :2P 004: 2P -395.508599582 Ry :3S 004: 3S -95.664421363 Ry :3PP004: 3P* -84.798465716 Ry :3P 004: 3P -78.879975801 Ry :3DD004: 3D* -59.858149251 Ry :3D 004: 3D -58.591989127 Ry :4S 004: 4S -18.370243159 Ry :4PP004: 4P* -14.373431368 Ry :4P 004: 4P -13.115665517 Ry :4DD004: 4D* -6.567240937 Ry :4D 004: 4D -6.349124757 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866333 0.000000 14883.118490 14888.984823 :RTO002: 2 39.248337 0.000000 34991.569659 35030.817996 :RTO003: 3 15.200910 0.000000 304.050050 319.250959 :RTO004: 4 321.202043 0.000000 350518.821879 350840.023922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213061 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213326 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001432 :DIS : CHARGE DISTANCE ( 0.0005519 for atom 1 spin 1) 0.0002219 :BIG check (qbig,qrms,qtot) 0.184D-03 0.208D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10777 DISTAN 0.0001534 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002048 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0791 Expected 0.4536 Next 0.4111 All 1.0460 :INFO : Bounds 0.724D-01 0.200D+00 0.243D+00 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 1.079 PRED 0.454 NEXT 0.411 :INFO : DMIXM and Projections 0.724D-01 0.411D+00 :DIRP : |BROYD|= 0.659D-03 |PRATT|= 0.163D-03 ANGLE= 68.0 DEGREES :DIRB : |BROYD|= 0.841D-03 |PRATT|= 0.642D-03 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483837 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.455 0.000 0.000 160.455 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.516 0.000 0.000 121.516 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.455 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.516 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.516000000 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 = 0.55084E+00 :EFG001: EFG = 0.91154 *10**21 V / m**2 V20 TOT/SRF= 0.78942 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45577 0.00000 0.00000 -0.45577 0.00000 0.00000 0.00000 -0.45577 0.00000 0.00000 -0.45577 0.00000 0.00000 0.00000 0.91154 0.00000 0.00000 0.91154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.86339 *10**21 V / m**2 V20 TOT/SRF= -1.61374 -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 0.93170 0.00000 0.00000 0.93170 0.00000 0.00000 0.00000 0.93170 0.00000 0.00000 0.93170 0.00000 0.00000 0.00000 -1.86339 0.00000 0.00000 -1.86339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08198 *10**21 V / m**2 V20 TOT/SRF= 0.93702 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54099 0.00000 0.00000 -0.54099 0.00000 0.00000 0.00000 -0.54099 0.00000 0.00000 -0.54099 0.00000 0.00000 0.00000 1.08198 0.00000 0.00000 1.08198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90224E-01 :EFG004: EFG = 3.50378 *10**21 V / m**2 V20 TOT/SRF= 3.03437 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75189 0.00000 0.00000 -1.75189 0.00000 0.00000 0.00000 -1.75189 0.00000 0.00000 -1.75189 0.00000 0.00000 0.00000 3.50378 0.00000 0.00000 3.50378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.884 0.000 0.000 742.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.836 0.000 0.000 887.836 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214766E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214766E-02 :DEN : DENSITY INTEGRALS = -19163.451986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19851 -0.83429 v5,v5c,v5x -1.05140 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473165 -3.3473165 -3.3432123 -3.3432123 -3.3377828 :EIG00006: -3.3369114 -1.9686154 -1.9683730 -1.9678198 -1.9678198 :EIG00011: -1.9677625 -1.9677625 -1.9676212 -1.9676013 -1.9667894 :EIG00016: -1.9667437 -1.7310975 -1.7144305 -0.7939486 -0.6958243 :EIG00021: -0.5448665 -0.5448665 -0.5184979 -0.5098081 -0.5098081 :EIG00026: -0.4254382 -0.2544794 -0.1729172 0.2470428 0.2824428 :EIG00031: 0.2865106 0.3042767 0.3042767 0.3375429 0.3375429 :EIG00036: 0.3431093 0.3924838 0.4130918 0.4130918 0.4140284 :EIG00041: 0.4140284 0.4898922 0.5278056 0.5291300 0.5557409 :EIG00046: 0.5557409 0.5702876 0.6799704 0.7542433 0.7542433 :EIG00051: 0.7581493 0.7835665 0.8345156 0.8348910 0.8365449 :EIG00056: 0.8483908 0.8483908 0.8573597 0.8573597 0.8592015 :EIG00061: 0.8624355 0.8670972 0.8670972 0.8744776 0.8830270 :EIG00066: 0.8830270 0.9005061 0.9362658 0.9634461 0.9931575 :EIG00071: 1.0109998 1.0594923 1.0801182 1.0869758 1.0869758 :EIG00076: 1.1078330 1.1078330 1.1831170 1.2508834 1.2508834 :EIG00081: 1.2674697 1.3574180 1.4378627 1.4617623 1.4617623 :EIG00086: 1.5264902 1.5313490 1.5703329 1.5762581 1.5762581 :EIG00091: 1.6789291 1.6789291 1.6922011 1.7607837 1.8687619 :EIG00096: 1.9084160 1.9084160 1.9482613 1.9675879 1.9675879 :EIG00101: 1.9687391 1.9910500 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369629 0.421850 2.00000000 :BAN00039: 39 0.378349 0.439521 2.00000000 :BAN00040: 40 0.401646 0.441232 2.00000000 :BAN00041: 41 0.414028 0.458250 2.00000000 :BAN00042: 42 0.440494 0.494282 2.00000000 :BAN00043: 43 0.451298 0.527808 2.00000000 :BAN00044: 44 0.460411 0.546756 1.98164547 :BAN00045: 45 0.494425 0.557293 1.93408224 :BAN00046: 46 0.496450 0.557293 1.90569715 :BAN00047: 47 0.514669 0.657726 0.09545699 :BAN00048: 48 0.517853 0.681877 0.08311814 :BAN00049: 49 0.593441 0.754243 0.00000000 :BAN00050: 50 0.593907 0.754243 0.00000000 :BAN00051: 51 0.743765 0.835632 0.00000000 :BAN00052: 52 0.783566 0.836949 0.00000000 :BAN00053: 53 0.822378 0.842316 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2950 1.2722 1.1697 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.909820 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844584 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208985 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 5.0453 0.3840 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493828 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829215524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243118927 Ry :2S 001: 2S -59.166723336 Ry :2PP001: 2P* -50.868993890 Ry :2P 001: 2P -49.951566332 Ry :3S 001: 3S -5.836266491 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.574 0.000 0.000 -582.574 :1S 002: 1S -860.072550155 Ry :2S 002: 2S -108.204933968 Ry :2PP002: 2P* -96.561494445 Ry :2P 002: 2P -93.874209364 Ry :3S 002: 3S -12.961782307 Ry :3PP002: 3P* -9.050741314 Ry :3P 002: 3P -8.681690457 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544965750 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.285 0.000 0.000 -766.285 :1S 004: 1S -2844.675471240 Ry :2S 004: 2S -451.659632764 Ry :2PP004: 2P* -425.873942409 Ry :2P 004: 2P -395.508589029 Ry :3S 004: 3S -95.664416308 Ry :3PP004: 3P* -84.798460394 Ry :3P 004: 3P -78.879970775 Ry :3DD004: 3D* -59.858143460 Ry :3D 004: 3D -58.591983436 Ry :4S 004: 4S -18.370245449 Ry :4PP004: 4P* -14.373433888 Ry :4P 004: 4P -13.115668394 Ry :4DD004: 4D* -6.567244427 Ry :4D 004: 4D -6.349128360 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866292 0.000000 14883.118714 14888.985005 :RTO002: 2 39.248144 0.000000 34991.569494 35030.817638 :RTO003: 3 15.200862 0.000000 304.050031 319.250893 :RTO004: 4 321.202067 0.000000 350518.821049 350840.023116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432238 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212917 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213361 :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 = 0.0005203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001271 :DIS : CHARGE DISTANCE ( 0.0005203 for atom 1 spin 1) 0.0002111 :BIG check (qbig,qrms,qtot) 0.173D-03 0.198D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10698 DISTAN 0.0001443 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002010 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.9612 Expected 0.4111 Next 0.4046 All 0.9790 :INFO : Bounds 0.739D-01 0.200D+00 0.247D+00 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 3.769 RED 0.961 PRED 0.411 NEXT 0.405 :INFO : DMIXM and Projections 0.739D-01 0.405D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.156D-03 ANGLE= 118.3 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.642D-03 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.310 0.000 0.000 160.310 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.551 0.000 0.000 121.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.310 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.310000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.551000000 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 = 0.55081E+00 :EFG001: EFG = 0.91494 *10**21 V / m**2 V20 TOT/SRF= 0.79236 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45747 0.00000 0.00000 -0.45747 0.00000 0.00000 0.00000 -0.45747 0.00000 0.00000 -0.45747 0.00000 0.00000 0.00000 0.91494 0.00000 0.00000 0.91494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85726 *10**21 V / m**2 V20 TOT/SRF= -1.60843 -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 0.92863 0.00000 0.00000 0.92863 0.00000 0.00000 0.00000 0.92863 0.00000 0.00000 0.92863 0.00000 0.00000 0.00000 -1.85726 0.00000 0.00000 -1.85726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08200 *10**21 V / m**2 V20 TOT/SRF= 0.93704 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54100 0.00000 0.00000 -0.54100 0.00000 0.00000 0.00000 -0.54100 0.00000 0.00000 -0.54100 0.00000 0.00000 0.00000 1.08200 0.00000 0.00000 1.08200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90235E-01 :EFG004: EFG = 3.50776 *10**21 V / m**2 V20 TOT/SRF= 3.03781 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75388 0.00000 0.00000 -1.75388 0.00000 0.00000 0.00000 -1.75388 0.00000 0.00000 -1.75388 0.00000 0.00000 0.00000 3.50776 0.00000 0.00000 3.50776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.117 0.000 0.000 743.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.340 0.000 0.000 887.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654123E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214738E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214738E-02 :DEN : DENSITY INTEGRALS = -19163.456823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05141 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473024 -3.3473024 -3.3431980 -3.3431980 -3.3377913 :EIG00006: -3.3369198 -1.9686071 -1.9683647 -1.9678130 -1.9678130 :EIG00011: -1.9677557 -1.9677557 -1.9676130 -1.9675930 -1.9667831 :EIG00016: -1.9667374 -1.7310809 -1.7144140 -0.7939318 -0.6958051 :EIG00021: -0.5448507 -0.5448507 -0.5184849 -0.5097924 -0.5097924 :EIG00026: -0.4254244 -0.2544842 -0.1729193 0.2470540 0.2824390 :EIG00031: 0.2865279 0.3042930 0.3042930 0.3375393 0.3375393 :EIG00036: 0.3431140 0.3924887 0.4130867 0.4130867 0.4140446 :EIG00041: 0.4140446 0.4898861 0.5278170 0.5291272 0.5557360 :EIG00046: 0.5557360 0.5702997 0.6799748 0.7542449 0.7542449 :EIG00051: 0.7581576 0.7835793 0.8345197 0.8349132 0.8365460 :EIG00056: 0.8484128 0.8484128 0.8573798 0.8573798 0.8592225 :EIG00061: 0.8624511 0.8671184 0.8671184 0.8744988 0.8830499 :EIG00066: 0.8830499 0.9005190 0.9362818 0.9634585 0.9931684 :EIG00071: 1.0110140 1.0594925 1.0801251 1.0869798 1.0869798 :EIG00076: 1.1078408 1.1078408 1.1831237 1.2508899 1.2508899 :EIG00081: 1.2674754 1.3574204 1.4378633 1.4617659 1.4617659 :EIG00086: 1.5264877 1.5313562 1.5703261 1.5762556 1.5762556 :EIG00091: 1.6789378 1.6789378 1.6921926 1.7607876 1.8687604 :EIG00096: 1.9084144 1.9084144 1.9482681 1.9675915 1.9675915 :EIG00101: 1.9687442 1.9910597 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369632 0.421867 2.00000000 :BAN00039: 39 0.378358 0.439517 2.00000000 :BAN00040: 40 0.401662 0.441225 2.00000000 :BAN00041: 41 0.414045 0.458252 2.00000000 :BAN00042: 42 0.440489 0.494276 2.00000000 :BAN00043: 43 0.451298 0.527820 2.00000000 :BAN00044: 44 0.460413 0.546755 1.98165009 :BAN00045: 45 0.494426 0.557288 1.93409274 :BAN00046: 46 0.496450 0.557288 1.90571220 :BAN00047: 47 0.514675 0.657729 0.09544479 :BAN00048: 48 0.517854 0.681882 0.08310018 :BAN00049: 49 0.593445 0.754245 0.00000000 :BAN00050: 50 0.593911 0.754245 0.00000000 :BAN00051: 51 0.743767 0.835651 0.00000000 :BAN00052: 52 0.783579 0.836971 0.00000000 :BAN00053: 53 0.822394 0.842337 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2950 1.2721 1.1696 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.902487 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844711 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421270 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 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 5.0453 0.3840 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.494376 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.828526784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243094812 Ry :2S 001: 2S -59.166696797 Ry :2PP001: 2P* -50.868967308 Ry :2P 001: 2P -49.951539762 Ry :3S 001: 3S -5.836258154 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.688 0.000 0.000 -582.688 :1S 002: 1S -860.072536448 Ry :2S 002: 2S -108.204922737 Ry :2PP002: 2P* -96.561482831 Ry :2P 002: 2P -93.874197801 Ry :3S 002: 3S -12.961774441 Ry :3PP002: 3P* -9.050733501 Ry :3P 002: 3P -8.681682711 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544935309 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.848 0.000 0.000 -765.848 :1S 004: 1S -2844.675429258 Ry :2S 004: 2S -451.659592704 Ry :2PP004: 2P* -425.873901954 Ry :2P 004: 2P -395.508548715 Ry :3S 004: 3S -95.664380184 Ry :3PP004: 3P* -84.798424057 Ry :3P 004: 3P -78.879934691 Ry :3DD004: 3D* -59.858106766 Ry :3D 004: 3D -58.591946823 Ry :4S 004: 4S -18.370216898 Ry :4PP004: 4P* -14.373405695 Ry :4P 004: 4P -13.115640689 Ry :4DD004: 4D* -6.567217726 Ry :4D 004: 4D -6.349101825 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866429 0.000000 14883.118264 14888.984692 :RTO002: 2 39.248060 0.000000 34991.569449 35030.817509 :RTO003: 3 15.200825 0.000000 304.050017 319.250843 :RTO004: 4 321.201582 0.000000 350518.819716 350840.021298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263383 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212698 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000491 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000979 :DIS : CHARGE DISTANCE ( 0.0006350 for atom 1 spin 1) 0.0002397 :BIG check (qbig,qrms,qtot) 0.212D-03 0.236D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10683 DISTAN 0.0001600 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002352 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 1.1399 Expected 0.4046 Next 0.3482 All 1.1666 :INFO : Bounds 0.634D-01 0.200D+00 0.287D+00 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 3.758 RED 1.140 PRED 0.405 NEXT 0.348 :INFO : DMIXM and Projections 0.634D-01 0.348D+00 :DIRP : |BROYD|= 0.733D-04 |PRATT|= 0.148D-03 ANGLE= 135.2 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.642D-03 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213324 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.429 0.000 0.000 160.429 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 0.000 160.429 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 160.429000000 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 -------- --------- :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 = 0.55081E+00 :EFG001: EFG = 0.91484 *10**21 V / m**2 V20 TOT/SRF= 0.79228 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45742 0.00000 0.00000 -0.45742 0.00000 0.00000 0.00000 -0.45742 0.00000 0.00000 -0.45742 0.00000 0.00000 0.00000 0.91484 0.00000 0.00000 0.91484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85659 *10**21 V / m**2 V20 TOT/SRF= -1.60785 -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 0.92829 0.00000 0.00000 0.92829 0.00000 0.00000 0.00000 0.92829 0.00000 0.00000 0.92829 0.00000 0.00000 0.00000 -1.85659 0.00000 0.00000 -1.85659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08204 *10**21 V / m**2 V20 TOT/SRF= 0.93707 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54102 0.00000 0.00000 -0.54102 0.00000 0.00000 0.00000 -0.54102 0.00000 0.00000 -0.54102 0.00000 0.00000 0.00000 1.08204 0.00000 0.00000 1.08204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90238E-01 :EFG004: EFG = 3.50844 *10**21 V / m**2 V20 TOT/SRF= 3.03840 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75422 0.00000 0.00000 -1.75422 0.00000 0.00000 0.00000 -1.75422 0.00000 0.00000 -1.75422 0.00000 0.00000 0.00000 3.50844 0.00000 0.00000 3.50844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.275 0.000 0.000 743.275 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 887.347 0.000 0.000 887.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012942E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214740E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214740E-02 :DEN : DENSITY INTEGRALS = -19163.456939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05142 -0.29108 -0.76034 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473029 -3.3473029 -3.3431985 -3.3431985 -3.3377921 :EIG00006: -3.3369206 -1.9686066 -1.9683642 -1.9678127 -1.9678127 :EIG00011: -1.9677554 -1.9677554 -1.9676125 -1.9675925 -1.9667829 :EIG00016: -1.9667372 -1.7310788 -1.7144120 -0.7939297 -0.6958030 :EIG00021: -0.5448481 -0.5448481 -0.5184832 -0.5097898 -0.5097898 :EIG00026: -0.4254230 -0.2544866 -0.1729204 0.2470553 0.2824380 :EIG00031: 0.2865305 0.3042951 0.3042951 0.3375378 0.3375378 :EIG00036: 0.3431129 0.3924859 0.4130846 0.4130846 0.4140462 :EIG00041: 0.4140462 0.4898851 0.5278155 0.5291272 0.5557340 :EIG00046: 0.5557340 0.5702984 0.6799755 0.7542450 0.7542450 :EIG00051: 0.7581594 0.7835810 0.8345184 0.8349147 0.8365455 :EIG00056: 0.8484143 0.8484143 0.8573810 0.8573810 0.8592240 :EIG00061: 0.8624518 0.8671194 0.8671194 0.8745001 0.8830513 :EIG00066: 0.8830513 0.9005220 0.9362822 0.9634604 0.9931691 :EIG00071: 1.0110169 1.0594919 1.0801266 1.0869797 1.0869797 :EIG00076: 1.1078415 1.1078415 1.1831252 1.2508905 1.2508905 :EIG00081: 1.2674763 1.3574204 1.4378638 1.4617662 1.4617662 :EIG00086: 1.5264862 1.5313580 1.5703246 1.5762545 1.5762545 :EIG00091: 1.6789394 1.6789394 1.6921893 1.7607886 1.8687598 :EIG00096: 1.9084139 1.9084139 1.9482701 1.9675923 1.9675923 :EIG00101: 1.9687449 1.9910604 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369631 0.421869 2.00000000 :BAN00039: 39 0.378358 0.439516 2.00000000 :BAN00040: 40 0.401664 0.441223 2.00000000 :BAN00041: 41 0.414046 0.458250 2.00000000 :BAN00042: 42 0.440487 0.494275 2.00000000 :BAN00043: 43 0.451298 0.527818 2.00000000 :BAN00044: 44 0.460413 0.546755 1.98164928 :BAN00045: 45 0.494425 0.557286 1.93409623 :BAN00046: 46 0.496448 0.557286 1.90571070 :BAN00047: 47 0.514674 0.657729 0.09544432 :BAN00048: 48 0.517852 0.681882 0.08309947 :BAN00049: 49 0.593444 0.754245 0.00000000 :BAN00050: 50 0.593910 0.754245 0.00000000 :BAN00051: 51 0.743768 0.835653 0.00000000 :BAN00052: 52 0.783581 0.836972 0.00000000 :BAN00053: 53 0.822396 0.842338 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2950 1.2721 1.1696 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.902250 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844615 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209000 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 5.0453 0.3840 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.494571 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.828505120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243090554 Ry :2S 001: 2S -59.166692483 Ry :2PP001: 2P* -50.868962915 Ry :2P 001: 2P -49.951535378 Ry :3S 001: 3S -5.836258380 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.771 0.000 0.000 -582.771 :1S 002: 1S -860.072535041 Ry :2S 002: 2S -108.204921759 Ry :2PP002: 2P* -96.561481789 Ry :2P 002: 2P -93.874196768 Ry :3S 002: 3S -12.961774004 Ry :3PP002: 3P* -9.050733073 Ry :3P 002: 3P -8.681682293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934825 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.852 0.000 0.000 -765.852 :1S 004: 1S -2844.675430202 Ry :2S 004: 2S -451.659593578 Ry :2PP004: 2P* -425.873902848 Ry :2P 004: 2P -395.508549603 Ry :3S 004: 3S -95.664380785 Ry :3PP004: 3P* -84.798424673 Ry :3P 004: 3P -78.879935287 Ry :3DD004: 3D* -59.858107409 Ry :3D 004: 3D -58.591947460 Ry :4S 004: 4S -18.370216715 Ry :4PP004: 4P* -14.373405459 Ry :4P 004: 4P -13.115640387 Ry :4DD004: 4D* -6.567217278 Ry :4D 004: 4D -6.349101353 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866469 0.000000 14883.118162 14888.984630 :RTO002: 2 39.248074 0.000000 34991.569433 35030.817507 :RTO003: 3 15.200832 0.000000 304.050019 319.250851 :RTO004: 4 321.201641 0.000000 350518.819785 350840.021425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263352 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212710 :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= 12.4249539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213324 :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 = 0.0006582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001808 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000991 :DIS : CHARGE DISTANCE ( 0.0006582 for atom 1 spin 1) 0.0002460 :BIG check (qbig,qrms,qtot) 0.219D-03 0.244D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10678 DISTAN 0.0001645 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002411 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0266 Expected 0.3482 Next 0.2859 All 1.0253 :INFO : Bounds 0.618D-01 0.200D+00 0.350D+00 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 1.027 PRED 0.348 NEXT 0.286 :INFO : DMIXM and Projections 0.618D-01 0.286D+00 :DIRP : |BROYD|= 0.472D-03 |PRATT|= 0.147D-03 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.642D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213618 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.504 0.000 0.000 160.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.495 0.000 0.000 121.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.495 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.495000000 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 = 0.55084E+00 :EFG001: EFG = 0.91886 *10**21 V / m**2 V20 TOT/SRF= 0.79575 -0.03461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45943 0.00000 0.00000 -0.45943 0.00000 0.00000 0.00000 -0.45943 0.00000 0.00000 -0.45943 0.00000 0.00000 0.00000 0.91886 0.00000 0.00000 0.91886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.85326 *10**21 V / m**2 V20 TOT/SRF= -1.60497 -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 0.92663 0.00000 0.00000 0.92663 0.00000 0.00000 0.00000 0.92663 0.00000 0.00000 0.92663 0.00000 0.00000 0.00000 -1.85326 0.00000 0.00000 -1.85326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08171 *10**21 V / m**2 V20 TOT/SRF= 0.93679 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 -0.54085 0.00000 0.00000 -0.54085 0.00000 0.00000 0.00000 1.08171 0.00000 0.00000 1.08171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.50676 *10**21 V / m**2 V20 TOT/SRF= 3.03695 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75338 0.00000 0.00000 -1.75338 0.00000 0.00000 0.00000 -1.75338 0.00000 0.00000 -1.75338 0.00000 0.00000 0.00000 3.50676 0.00000 0.00000 3.50676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.037 0.000 0.000 742.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.671 0.000 0.000 886.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654205E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214681E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214681E-02 :DEN : DENSITY INTEGRALS = -19163.460897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19853 -0.83429 v5,v5c,v5x -1.05136 -0.29103 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96934 -0.63482 v5,v5c,v5x 0.33453 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472980 -3.3472980 -3.3431938 -3.3431938 -3.3378089 :EIG00006: -3.3369375 -1.9685995 -1.9683571 -1.9678054 -1.9678054 :EIG00011: -1.9677481 -1.9677481 -1.9676054 -1.9675855 -1.9667757 :EIG00016: -1.9667300 -1.7310774 -1.7144104 -0.7939306 -0.6958023 :EIG00021: -0.5448530 -0.5448530 -0.5184821 -0.5097947 -0.5097947 :EIG00026: -0.4254197 -0.2544694 -0.1729120 0.2470536 0.2824401 :EIG00031: 0.2865243 0.3042932 0.3042932 0.3375421 0.3375421 :EIG00036: 0.3431237 0.3925054 0.4130943 0.4130943 0.4140472 :EIG00041: 0.4140472 0.4898768 0.5278297 0.5291156 0.5557381 :EIG00046: 0.5557381 0.5703098 0.6799731 0.7542402 0.7542402 :EIG00051: 0.7581513 0.7835809 0.8345302 0.8349281 0.8365517 :EIG00056: 0.8484273 0.8484273 0.8573957 0.8573957 0.8592365 :EIG00061: 0.8624655 0.8671371 0.8671371 0.8745152 0.8830668 :EIG00066: 0.8830668 0.9005097 0.9362975 0.9634570 0.9931760 :EIG00071: 1.0110075 1.0594960 1.0801200 1.0869844 1.0869844 :EIG00076: 1.1078446 1.1078446 1.1831182 1.2508916 1.2508916 :EIG00081: 1.2674739 1.3574223 1.4378593 1.4617668 1.4617668 :EIG00086: 1.5264949 1.5313504 1.5703315 1.5762593 1.5762593 :EIG00091: 1.6789342 1.6789342 1.6922097 1.7607821 1.8687627 :EIG00096: 1.9084167 1.9084167 1.9482584 1.9675882 1.9675882 :EIG00101: 1.9687445 1.9910630 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369636 0.421869 2.00000000 :BAN00039: 39 0.378364 0.439516 2.00000000 :BAN00040: 40 0.401666 0.441229 2.00000000 :BAN00041: 41 0.414047 0.458261 2.00000000 :BAN00042: 42 0.440495 0.494267 2.00000000 :BAN00043: 43 0.451295 0.527832 2.00000000 :BAN00044: 44 0.460416 0.546745 1.98166265 :BAN00045: 45 0.494419 0.557291 1.93408324 :BAN00046: 46 0.496451 0.557291 1.90574152 :BAN00047: 47 0.514682 0.657726 0.09543317 :BAN00048: 48 0.517855 0.681881 0.08307941 :BAN00049: 49 0.593449 0.754240 0.00000000 :BAN00050: 50 0.593914 0.754240 0.00000000 :BAN00051: 51 0.743762 0.835664 0.00000000 :BAN00052: 52 0.783581 0.836985 0.00000000 :BAN00053: 53 0.822402 0.842351 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2951 1.2720 1.1696 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.896196 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.845300 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421239 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209185 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493409 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.828244588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243128535 Ry :2S 001: 2S -59.166726606 Ry :2PP001: 2P* -50.868998049 Ry :2P 001: 2P -49.951570415 Ry :3S 001: 3S -5.836262904 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.127 0.000 0.000 -582.127 :1S 002: 1S -860.072530405 Ry :2S 002: 2S -108.204915905 Ry :2PP002: 2P* -96.561476093 Ry :2P 002: 2P -93.874191049 Ry :3S 002: 3S -12.961767029 Ry :3PP002: 3P* -9.050726070 Ry :3P 002: 3P -8.681675271 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544909438 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.274 0.000 0.000 -765.274 :1S 004: 1S -2844.675369991 Ry :2S 004: 2S -451.659536110 Ry :2PP004: 2P* -425.873844756 Ry :2P 004: 2P -395.508491731 Ry :3S 004: 3S -95.664330250 Ry :3PP004: 3P* -84.798373758 Ry :3P 004: 3P -78.879884848 Ry :3DD004: 3D* -59.858055833 Ry :3D 004: 3D -58.591896034 Ry :4S 004: 4S -18.370182496 Ry :4PP004: 4P* -14.373372176 Ry :4P 004: 4P -13.115608330 Ry :4DD004: 4D* -6.567187837 Ry :4D 004: 4D -6.349072334 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866278 0.000000 14883.118778 14888.985056 :RTO002: 2 39.247790 0.000000 34991.569547 35030.817336 :RTO003: 3 15.200738 0.000000 304.049995 319.250733 :RTO004: 4 321.200368 0.000000 350518.817557 350840.017926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212388 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213618 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001009 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0005149 for atom 1 spin 1) 0.0002149 :BIG check (qbig,qrms,qtot) 0.172D-03 0.198D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10707 DISTAN 0.0001480 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002196 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.9054 Expected 0.2859 Next 0.4004 All 0.9104 :INFO : Bounds 0.679D-01 0.200D+00 0.250D+00 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 0.905 PRED 0.286 NEXT 0.400 :INFO : DMIXM and Projections 0.679D-01 0.400D+00 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.154D-03 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.615D-02 |PRATT|= 0.644D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213887 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.910 0.000 0.000 159.910 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 0.000 159.910 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 159.910000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.89742 *10**21 V / m**2 V20 TOT/SRF= 0.77719 -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 -0.44871 0.00000 0.00000 -0.44871 0.00000 0.00000 0.00000 -0.44871 0.00000 0.00000 -0.44871 0.00000 0.00000 0.00000 0.89742 0.00000 0.00000 0.89742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.89611 *10**21 V / m**2 V20 TOT/SRF= -1.64208 -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 0.94805 0.00000 0.00000 0.94805 0.00000 0.00000 0.00000 0.94805 0.00000 0.00000 0.94805 0.00000 0.00000 0.00000 -1.89611 0.00000 0.00000 -1.89611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08191 *10**21 V / m**2 V20 TOT/SRF= 0.93696 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54095 0.00000 0.00000 -0.54095 0.00000 0.00000 0.00000 -0.54095 0.00000 0.00000 -0.54095 0.00000 0.00000 0.00000 1.08191 0.00000 0.00000 1.08191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90160E-01 :EFG004: EFG = 3.49169 *10**21 V / m**2 V20 TOT/SRF= 3.02389 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74585 0.00000 0.00000 -1.74585 0.00000 0.00000 0.00000 -1.74585 0.00000 0.00000 -1.74585 0.00000 0.00000 0.00000 3.49169 0.00000 0.00000 3.49169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.222 0.000 0.000 740.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.692 0.000 0.000 887.692 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556667E-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 0.4214884E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214884E-02 :DEN : DENSITY INTEGRALS = -19163.444714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19848 -0.83428 v5,v5c,v5x -1.05128 -0.29100 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473770 -3.3473770 -3.3432735 -3.3432735 -3.3377747 :EIG00006: -3.3369034 -1.9686544 -1.9684121 -1.9678498 -1.9678498 :EIG00011: -1.9677925 -1.9677925 -1.9676601 -1.9676402 -1.9668163 :EIG00016: -1.9667706 -1.7311369 -1.7144692 -0.7939984 -0.6958798 :EIG00021: -0.5449176 -0.5449176 -0.5185286 -0.5098586 -0.5098586 :EIG00026: -0.4254695 -0.2544497 -0.1729137 0.2470007 0.2824497 :EIG00031: 0.2864474 0.3042260 0.3042260 0.3375535 0.3375535 :EIG00036: 0.3431001 0.3924787 0.4131126 0.4131126 0.4139828 :EIG00041: 0.4139828 0.4898975 0.5277652 0.5291177 0.5557564 :EIG00046: 0.5557564 0.5702438 0.6799461 0.7542208 0.7542208 :EIG00051: 0.7581113 0.7835331 0.8345039 0.8348618 0.8365475 :EIG00056: 0.8483606 0.8483606 0.8573375 0.8573375 0.8591731 :EIG00061: 0.8624216 0.8670786 0.8670786 0.8744532 0.8829997 :EIG00066: 0.8829997 0.9004471 0.9362551 0.9634051 0.9931425 :EIG00071: 1.0109439 1.0594960 1.0800859 1.0869672 1.0869672 :EIG00076: 1.1078151 1.1078151 1.1830839 1.2508608 1.2508608 :EIG00081: 1.2674474 1.3574081 1.4378468 1.4617473 1.4617473 :EIG00086: 1.5265006 1.5313111 1.5703564 1.5762704 1.5762704 :EIG00091: 1.6788899 1.6788899 1.6922511 1.7607565 1.8687680 :EIG00096: 1.9084211 1.9084211 1.9482201 1.9675640 1.9675640 :EIG00101: 1.9687195 1.9910232 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369619 0.421797 2.00000000 :BAN00039: 39 0.378322 0.439526 2.00000000 :BAN00040: 40 0.401600 0.441258 2.00000000 :BAN00041: 41 0.413983 0.458247 2.00000000 :BAN00042: 42 0.440514 0.494288 2.00000000 :BAN00043: 43 0.451287 0.527768 2.00000000 :BAN00044: 44 0.460398 0.546740 1.98164197 :BAN00045: 45 0.494409 0.557309 1.93402305 :BAN00046: 46 0.496444 0.557309 1.90567194 :BAN00047: 47 0.514643 0.657701 0.09550003 :BAN00048: 48 0.517842 0.681853 0.08317264 :BAN00049: 49 0.593418 0.754221 0.00000000 :BAN00050: 50 0.593884 0.754221 0.00000000 :BAN00051: 51 0.743740 0.835604 0.00000000 :BAN00052: 52 0.783533 0.836919 0.00000000 :BAN00053: 53 0.822347 0.842286 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1927 0.0261 2.1184 4.3052 0.0000 1.2949 1.2724 1.1699 2.4555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3614 0.3958 6.1204 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.933032 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3912 1.5906 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.844469 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3053 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209264 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.489713 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831697994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1639976487 = 26.1739315006 sum_i Sigma_oo(i)*n(i)/2= 81.9198585427 *n/2= 81.9528278161 :EORB -0.703945112392 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243270974 Ry :2S 001: 2S -59.166884445 Ry :2PP001: 2P* -50.869156072 Ry :2P 001: 2P -49.951728377 Ry :3S 001: 3S -5.836313900 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.162 0.000 0.000 -581.162 :1S 002: 1S -860.072601881 Ry :2S 002: 2S -108.204977263 Ry :2PP002: 2P* -96.561538884 Ry :2P 002: 2P -93.874253647 Ry :3S 002: 3S -12.961817469 Ry :3PP002: 3P* -9.050776245 Ry :3P 002: 3P -8.681725195 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545012661 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.158 0.000 0.000 -766.158 :1S 004: 1S -2844.675460170 Ry :2S 004: 2S -451.659621270 Ry :2PP004: 2P* -425.873930875 Ry :2P 004: 2P -395.508577500 Ry :3S 004: 3S -95.664407305 Ry :3PP004: 3P* -84.798451236 Ry :3P 004: 3P -78.879961872 Ry :3DD004: 3D* -59.858133983 Ry :3D 004: 3D -58.591974032 Ry :4S 004: 4S -18.370249376 Ry :4PP004: 4P* -14.373438755 Ry :4P 004: 4P -13.115674441 Ry :4DD004: 4D* -6.567253112 Ry :4D 004: 4D -6.349137459 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865489 0.000000 14883.121111 14888.986599 :RTO002: 2 39.248262 0.000000 34991.569816 35030.818078 :RTO003: 3 15.200810 0.000000 304.050035 319.250845 :RTO004: 4 321.200550 0.000000 350518.820509 350840.021058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213887 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000709 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001074 :DIS : CHARGE DISTANCE ( 0.0003195 for atom 1 spin 1) 0.0001437 :BIG check (qbig,qrms,qtot) 0.107D-03 0.125D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10694 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000754 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.5629 Expected 0.4004 Next 0.8407 All 0.3716 :INFO : Bounds 0.136D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.721 RED 0.563 PRED 0.400 NEXT 0.841 :INFO : DMIXM and Projections 0.119D+00 0.841D+00 :DIRP : |BROYD|= 0.321D-03 |PRATT|= 0.182D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.996D-03 |PRATT|= 0.418D-03 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.060 0.000 0.000 159.060 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.534 0.000 0.000 121.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.060 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.060000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.534000000 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 = 0.55095E+00 :EFG001: EFG = 0.89428 *10**21 V / m**2 V20 TOT/SRF= 0.77447 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44714 0.00000 0.00000 -0.44714 0.00000 0.00000 0.00000 -0.44714 0.00000 0.00000 -0.44714 0.00000 0.00000 0.00000 0.89428 0.00000 0.00000 0.89428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.89397 *10**21 V / m**2 V20 TOT/SRF= -1.64023 -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 0.94699 0.00000 0.00000 0.94699 0.00000 0.00000 0.00000 0.94699 0.00000 0.00000 0.94699 0.00000 0.00000 0.00000 -1.89397 0.00000 0.00000 -1.89397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08158 *10**21 V / m**2 V20 TOT/SRF= 0.93667 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 1.08158 0.00000 0.00000 1.08158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90177E-01 :EFG004: EFG = 3.49395 *10**21 V / m**2 V20 TOT/SRF= 3.02585 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74698 0.00000 0.00000 -1.74698 0.00000 0.00000 0.00000 -1.74698 0.00000 0.00000 -1.74698 0.00000 0.00000 0.00000 3.49395 0.00000 0.00000 3.49395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.946 0.000 0.000 740.946 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 887.088 0.000 0.000 887.088 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557013E-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 0.4214867E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214867E-02 :DEN : DENSITY INTEGRALS = -19163.446898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05132 -0.29104 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96934 -0.63481 v5,v5c,v5x 0.33453 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473795 -3.3473795 -3.3432758 -3.3432758 -3.3377691 :EIG00006: -3.3368978 -1.9686645 -1.9684221 -1.9678610 -1.9678610 :EIG00011: -1.9678037 -1.9678037 -1.9676703 -1.9676503 -1.9668278 :EIG00016: -1.9667822 -1.7311211 -1.7144535 -0.7939838 -0.6958649 :EIG00021: -0.5449009 -0.5449009 -0.5185144 -0.5098421 -0.5098421 :EIG00026: -0.4254565 -0.2544597 -0.1729205 0.2470097 0.2824472 :EIG00031: 0.2864638 0.3042402 0.3042402 0.3375505 0.3375505 :EIG00036: 0.3430975 0.3924686 0.4131058 0.4131058 0.4139957 :EIG00041: 0.4139957 0.4898984 0.5277576 0.5291213 0.5557532 :EIG00046: 0.5557532 0.5702376 0.6799510 0.7542233 0.7542233 :EIG00051: 0.7581224 0.7835463 0.8344989 0.8348796 0.8365489 :EIG00056: 0.8483781 0.8483781 0.8573535 0.8573535 0.8591899 :EIG00061: 0.8624343 0.8670948 0.8670948 0.8744699 0.8830172 :EIG00066: 0.8830172 0.9004633 0.9362673 0.9634190 0.9931533 :EIG00071: 1.0109609 1.0594977 1.0800958 1.0869711 1.0869711 :EIG00076: 1.1078230 1.1078230 1.1830941 1.2508670 1.2508670 :EIG00081: 1.2674558 1.3574098 1.4378491 1.4617510 1.4617510 :EIG00086: 1.5264962 1.5313235 1.5703518 1.5762702 1.5762702 :EIG00091: 1.6788999 1.6788999 1.6922411 1.7607628 1.8687705 :EIG00096: 1.9084227 1.9084227 1.9482312 1.9675692 1.9675692 :EIG00101: 1.9687262 1.9910320 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369618 0.421810 2.00000000 :BAN00039: 39 0.378326 0.439524 2.00000000 :BAN00040: 40 0.401613 0.441253 2.00000000 :BAN00041: 41 0.413996 0.458241 2.00000000 :BAN00042: 42 0.440509 0.494289 2.00000000 :BAN00043: 43 0.451289 0.527760 2.00000000 :BAN00044: 44 0.460399 0.546744 1.98163542 :BAN00045: 45 0.494412 0.557306 1.93402865 :BAN00046: 46 0.496442 0.557306 1.90565530 :BAN00047: 47 0.514639 0.657703 0.09550086 :BAN00048: 48 0.517840 0.681857 0.08317743 :BAN00049: 49 0.593414 0.754223 0.00000000 :BAN00050: 50 0.593881 0.754223 0.00000000 :BAN00051: 51 0.743743 0.835621 0.00000000 :BAN00052: 52 0.783546 0.836936 0.00000000 :BAN00053: 53 0.822362 0.842304 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2965 1.2731 1.1669 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3959 6.1203 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.807450 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603110.0175 0.0102 0.5398 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5902 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804848 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212022 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499189 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496272 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831877890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243283259 Ry :2S 001: 2S -59.166878990 Ry :2PP001: 2P* -50.869152517 Ry :2P 001: 2P -49.951724661 Ry :3S 001: 3S -5.836312170 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.575 0.000 0.000 -581.575 :1S 002: 1S -860.072611362 Ry :2S 002: 2S -108.204987400 Ry :2PP002: 2P* -96.561548857 Ry :2P 002: 2P -93.874263640 Ry :3S 002: 3S -12.961828710 Ry :3PP002: 3P* -9.050787413 Ry :3P 002: 3P -8.681736350 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544996831 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.614 0.000 0.000 -765.614 :1S 004: 1S -2844.675422915 Ry :2S 004: 2S -451.659587910 Ry :2PP004: 2P* -425.873896719 Ry :2P 004: 2P -395.508543629 Ry :3S 004: 3S -95.664380782 Ry :3PP004: 3P* -84.798424365 Ry :3P 004: 3P -78.879935364 Ry :3DD004: 3D* -59.858106534 Ry :3D 004: 3D -58.591946708 Ry :4S 004: 4S -18.370230286 Ry :4PP004: 4P* -14.373419824 Ry :4P 004: 4P -13.115655793 Ry :4DD004: 4D* -6.567234886 Ry :4D 004: 4D -6.349119317 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865890 0.000000 14883.121058 14888.986947 :RTO002: 2 39.248819 0.000000 34991.569864 35030.818683 :RTO003: 3 15.200828 0.000000 304.050028 319.250856 :RTO004: 4 321.200412 0.000000 350518.818966 350840.019378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260761 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213042 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001052 :DIS : CHARGE DISTANCE ( 0.0003356 for atom 2 spin 1) 0.0001716 :BIG check (qbig,qrms,qtot) 0.112D-03 0.143D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10690 DISTAN 0.0002043 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002442 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 2.6638 Expected 0.8407 Next 0.2978 All 3.0373 :INFO : Bounds 0.595D-01 0.200D+00 0.336D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.680 RED 2.664 PRED 0.841 NEXT 0.298 :INFO : DMIXM and Projections 0.595D-01 0.298D+00 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.173D-03 ANGLE= 108.9 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.633D-03 ANGLE= 95.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213763 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.371 0.000 0.000 159.371 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.474 0.000 0.000 121.474 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.371 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.474 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.474000000 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 = 0.55096E+00 :EFG001: EFG = 0.89583 *10**21 V / m**2 V20 TOT/SRF= 0.77581 -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 -0.44792 0.00000 0.00000 -0.44792 0.00000 0.00000 0.00000 -0.44792 0.00000 0.00000 -0.44792 0.00000 0.00000 0.00000 0.89583 0.00000 0.00000 0.89583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.89504 *10**21 V / m**2 V20 TOT/SRF= -1.64115 -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 0.94752 0.00000 0.00000 0.94752 0.00000 0.00000 0.00000 0.94752 0.00000 0.00000 0.94752 0.00000 0.00000 0.00000 -1.89504 0.00000 0.00000 -1.89504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08173 *10**21 V / m**2 V20 TOT/SRF= 0.93681 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 1.08173 0.00000 0.00000 1.08173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.49309 *10**21 V / m**2 V20 TOT/SRF= 3.02510 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74654 0.00000 0.00000 -1.74654 0.00000 0.00000 0.00000 -1.74654 0.00000 0.00000 -1.74654 0.00000 0.00000 0.00000 3.49309 0.00000 0.00000 3.49309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.617 0.000 0.000 740.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.394 0.000 0.000 887.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556758E-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 0.4214876E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214876E-02 :DEN : DENSITY INTEGRALS = -19163.445944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83428 v5,v5c,v5x -1.05130 -0.29102 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473763 -3.3473763 -3.3432727 -3.3432727 -3.3377700 :EIG00006: -3.3368986 -1.9686581 -1.9684157 -1.9678541 -1.9678541 :EIG00011: -1.9677968 -1.9677968 -1.9676638 -1.9676439 -1.9668208 :EIG00016: -1.9667751 -1.7311290 -1.7144614 -0.7939903 -0.6958713 :EIG00021: -0.5449088 -0.5449088 -0.5185215 -0.5098500 -0.5098500 :EIG00026: -0.4254628 -0.2544549 -0.1729168 0.2470061 0.2824490 :EIG00031: 0.2864568 0.3042339 0.3042339 0.3375527 0.3375527 :EIG00036: 0.3430993 0.3924745 0.4131095 0.4131095 0.4139901 :EIG00041: 0.4139901 0.4898991 0.5277626 0.5291209 0.5557556 :EIG00046: 0.5557556 0.5702424 0.6799493 0.7542233 0.7542233 :EIG00051: 0.7581177 0.7835399 0.8345018 0.8348701 0.8365483 :EIG00056: 0.8483688 0.8483688 0.8573448 0.8573448 0.8591809 :EIG00061: 0.8624273 0.8670858 0.8670858 0.8744609 0.8830078 :EIG00066: 0.8830078 0.9004561 0.9362606 0.9634125 0.9931478 :EIG00071: 1.0109532 1.0594971 1.0800917 1.0869694 1.0869694 :EIG00076: 1.1078192 1.1078192 1.1830900 1.2508644 1.2508644 :EIG00081: 1.2674522 1.3574093 1.4378488 1.4617496 1.4617496 :EIG00086: 1.5264989 1.5313181 1.5703542 1.5762705 1.5762705 :EIG00091: 1.6788958 1.6788958 1.6922453 1.7607604 1.8687694 :EIG00096: 1.9084221 1.9084221 1.9482266 1.9675675 1.9675675 :EIG00101: 1.9687233 1.9910282 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369619 0.421804 2.00000000 :BAN00039: 39 0.378325 0.439526 2.00000000 :BAN00040: 40 0.401607 0.441256 2.00000000 :BAN00041: 41 0.413990 0.458245 2.00000000 :BAN00042: 42 0.440512 0.494290 2.00000000 :BAN00043: 43 0.451289 0.527765 2.00000000 :BAN00044: 44 0.460399 0.546744 1.98163699 :BAN00045: 45 0.494412 0.557308 1.93402354 :BAN00046: 46 0.496444 0.557308 1.90565874 :BAN00047: 47 0.514642 0.657703 0.09549869 :BAN00048: 48 0.517842 0.681856 0.08317418 :BAN00049: 49 0.593418 0.754223 0.00000000 :BAN00050: 50 0.593884 0.754223 0.00000000 :BAN00051: 51 0.743743 0.835612 0.00000000 :BAN00052: 52 0.783540 0.836927 0.00000000 :BAN00053: 53 0.822354 0.842294 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2965 1.2731 1.1669 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3959 6.1203 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.806294 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603110.0175 0.0102 0.5398 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5902 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804977 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211999 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499200 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496116 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831856078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243271111 Ry :2S 001: 2S -59.166876288 Ry :2PP001: 2P* -50.869148741 Ry :2P 001: 2P -49.951720977 Ry :3S 001: 3S -5.836310853 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.379 0.000 0.000 -581.379 :1S 002: 1S -860.072604039 Ry :2S 002: 2S -108.204980189 Ry :2PP002: 2P* -96.561541655 Ry :2P 002: 2P -93.874256438 Ry :3S 002: 3S -12.961821703 Ry :3PP002: 3P* -9.050780451 Ry :3P 002: 3P -8.681729407 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545003684 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.889 0.000 0.000 -765.889 :1S 004: 1S -2844.675442715 Ry :2S 004: 2S -451.659606022 Ry :2PP004: 2P* -425.873915179 Ry :2P 004: 2P -395.508561965 Ry :3S 004: 3S -95.664395803 Ry :3PP004: 3P* -84.798439546 Ry :3P 004: 3P -78.879950373 Ry :3DD004: 3D* -59.858121981 Ry :3D 004: 3D -58.591962097 Ry :4S 004: 4S -18.370241400 Ry :4PP004: 4P* -14.373430822 Ry :4P 004: 4P -13.115666608 Ry :4DD004: 4D* -6.567245384 Ry :4D 004: 4D -6.349129758 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865844 0.000000 14883.121011 14888.986855 :RTO002: 2 39.248699 0.000000 34991.569813 35030.818512 :RTO003: 3 15.200822 0.000000 304.050031 319.250853 :RTO004: 4 321.200536 0.000000 350518.819725 350840.020261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213038 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213763 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001160 :DIS : CHARGE DISTANCE ( 0.0003446 for atom 2 spin 1) 0.0001786 :BIG check (qbig,qrms,qtot) 0.115D-03 0.147D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10691 DISTAN 0.0002088 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002459 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0143 Expected 0.2978 Next 0.1278 All 1.0078 :INFO : Bounds 0.590D-01 0.200D+00 0.783D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 1.014 PRED 0.298 NEXT 0.128 :INFO : DMIXM and Projections 0.590D-01 0.128D+00 :DIRP : |BROYD|= 0.869D-03 |PRATT|= 0.174D-03 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.232D-02 |PRATT|= 0.633D-03 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965491 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481665 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.238 0.000 0.000 159.238 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.505 0.000 0.000 121.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.238 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.238000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.505000000 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 = 0.55090E+00 :EFG001: EFG = 0.88737 *10**21 V / m**2 V20 TOT/SRF= 0.76849 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44369 0.00000 0.00000 -0.44369 0.00000 0.00000 0.00000 -0.44369 0.00000 0.00000 -0.44369 0.00000 0.00000 0.00000 0.88737 0.00000 0.00000 0.88737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88675 *10**21 V / m**2 V20 TOT/SRF= -1.63397 -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 0.94338 0.00000 0.00000 0.94338 0.00000 0.00000 0.00000 0.94338 0.00000 0.00000 0.94338 0.00000 0.00000 0.00000 -1.88675 0.00000 0.00000 -1.88675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08088 *10**21 V / m**2 V20 TOT/SRF= 0.93607 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 1.08088 0.00000 0.00000 1.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.49949 *10**21 V / m**2 V20 TOT/SRF= 3.03065 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74975 0.00000 0.00000 -1.74975 0.00000 0.00000 0.00000 -1.74975 0.00000 0.00000 -1.74975 0.00000 0.00000 0.00000 3.49949 0.00000 0.00000 3.49949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.058 0.000 0.000 742.058 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 885.792 0.000 0.000 885.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653672E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653672E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214815E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214815E-02 :DEN : DENSITY INTEGRALS = -19163.452264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29110 -0.76027 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473768 -3.3473768 -3.3432730 -3.3432730 -3.3377527 :EIG00006: -3.3368813 -1.9686806 -1.9684383 -1.9678800 -1.9678800 :EIG00011: -1.9678227 -1.9678227 -1.9676867 -1.9676668 -1.9668477 :EIG00016: -1.9668020 -1.7310914 -1.7144238 -0.7939624 -0.6958448 :EIG00021: -0.5448720 -0.5448720 -0.5184874 -0.5098130 -0.5098130 :EIG00026: -0.4254332 -0.2544731 -0.1729299 0.2470227 0.2824456 :EIG00031: 0.2864867 0.3042607 0.3042607 0.3375493 0.3375493 :EIG00036: 0.3430959 0.3924583 0.4130984 0.4130984 0.4140144 :EIG00041: 0.4140144 0.4899060 0.5277524 0.5291314 0.5557533 :EIG00046: 0.5557533 0.5702330 0.6799595 0.7542302 0.7542302 :EIG00051: 0.7581433 0.7835724 0.8344959 0.8349164 0.8365538 :EIG00056: 0.8484147 0.8484147 0.8573881 0.8573881 0.8592257 :EIG00061: 0.8624632 0.8671308 0.8671308 0.8745058 0.8830546 :EIG00066: 0.8830546 0.9004897 0.9362954 0.9634433 0.9931764 :EIG00071: 1.0109891 1.0595032 1.0801110 1.0869793 1.0869793 :EIG00076: 1.1078383 1.1078383 1.1831104 1.2508788 1.2508788 :EIG00081: 1.2674705 1.3574144 1.4378532 1.4617579 1.4617579 :EIG00086: 1.5264913 1.5313447 1.5703460 1.5762716 1.5762716 :EIG00091: 1.6789153 1.6789153 1.6922302 1.7607747 1.8687763 :EIG00096: 1.9084273 1.9084273 1.9482504 1.9675772 1.9675772 :EIG00101: 1.9687389 1.9910479 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369618 0.421830 2.00000000 :BAN00039: 39 0.378333 0.439526 2.00000000 :BAN00040: 40 0.401632 0.441252 2.00000000 :BAN00041: 41 0.414014 0.458236 2.00000000 :BAN00042: 42 0.440506 0.494296 2.00000000 :BAN00043: 43 0.451294 0.527755 2.00000000 :BAN00044: 44 0.460401 0.546754 1.98162770 :BAN00045: 45 0.494420 0.557306 1.93403894 :BAN00046: 46 0.496443 0.557306 1.90563820 :BAN00047: 47 0.514637 0.657709 0.09550524 :BAN00048: 48 0.517842 0.681864 0.08318992 :BAN00049: 49 0.593414 0.754230 0.00000000 :BAN00050: 50 0.593880 0.754230 0.00000000 :BAN00051: 51 0.743752 0.835654 0.00000000 :BAN00052: 52 0.783572 0.836973 0.00000000 :BAN00053: 53 0.822391 0.842339 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2965 1.2732 1.1669 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.811541 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804747 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212062 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496930 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831478759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243313485 Ry :2S 001: 2S -59.166871066 Ry :2PP001: 2P* -50.869148868 Ry :2P 001: 2P -49.951720647 Ry :3S 001: 3S -5.836302404 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.244 0.000 0.000 -582.244 :1S 002: 1S -860.072628019 Ry :2S 002: 2S -108.205004710 Ry :2PP002: 2P* -96.561565924 Ry :2P 002: 2P -93.874280735 Ry :3S 002: 3S -12.961847682 Ry :3PP002: 3P* -9.050806229 Ry :3P 002: 3P -8.681755131 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544973163 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.439 0.000 0.000 -764.439 :1S 004: 1S -2844.675338695 Ry :2S 004: 2S -451.659510866 Ry :2PP004: 2P* -425.873818211 Ry :2P 004: 2P -395.508465647 Ry :3S 004: 3S -95.664316890 Ry :3PP004: 3P* -84.798359790 Ry :3P 004: 3P -78.879871535 Ry :3DD004: 3D* -59.858040819 Ry :3D 004: 3D -58.591881245 Ry :4S 004: 4S -18.370184175 Ry :4PP004: 4P* -14.373374288 Ry :4P 004: 4P -13.115611135 Ry :4DD004: 4D* -6.567191799 Ry :4D 004: 4D -6.349076512 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866053 0.000000 14883.121105 14888.987158 :RTO002: 2 39.249187 0.000000 34991.570056 35030.819243 :RTO003: 3 15.200856 0.000000 304.050012 319.250868 :RTO004: 4 321.199837 0.000000 350518.815406 350840.015243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213172 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213291 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965491 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0003438 for atom 1 spin 1) 0.0001802 :BIG check (qbig,qrms,qtot) 0.115D-03 0.162D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10677 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002442 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9410 Expected 0.1278 Next 0.1101 All 0.9854 :INFO : Bounds 0.599D-01 0.200D+00 0.909D+00 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 3.639 RED 0.941 PRED 0.128 NEXT 0.110 :INFO : DMIXM and Projections 0.599D-01 0.110D+00 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.156D-03 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.633D-03 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213344 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.814 0.000 0.000 159.814 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.353 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.814 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.353000000 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 = 0.55092E+00 :EFG001: EFG = 0.88529 *10**21 V / m**2 V20 TOT/SRF= 0.76668 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44265 0.00000 0.00000 -0.44265 0.00000 0.00000 0.00000 -0.44265 0.00000 0.00000 -0.44265 0.00000 0.00000 0.00000 0.88529 0.00000 0.00000 0.88529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88847 *10**21 V / m**2 V20 TOT/SRF= -1.63546 -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 0.94423 0.00000 0.00000 0.94423 0.00000 0.00000 0.00000 0.94423 0.00000 0.00000 0.94423 0.00000 0.00000 0.00000 -1.88847 0.00000 0.00000 -1.88847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08092 *10**21 V / m**2 V20 TOT/SRF= 0.93610 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 1.08092 0.00000 0.00000 1.08092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90194E-01 :EFG004: EFG = 3.50029 *10**21 V / m**2 V20 TOT/SRF= 3.03134 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75015 0.00000 0.00000 -1.75015 0.00000 0.00000 0.00000 -1.75015 0.00000 0.00000 -1.75015 0.00000 0.00000 0.00000 3.50029 0.00000 0.00000 3.50029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.630 0.000 0.000 741.630 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 885.703 0.000 0.000 885.703 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558013E-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 0.4214834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214834E-02 :DEN : DENSITY INTEGRALS = -19163.452489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83429 v5,v5c,v5x -1.05135 -0.29108 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96934 -0.63482 v5,v5c,v5x 0.33453 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473772 -3.3473772 -3.3432735 -3.3432735 -3.3377490 :EIG00006: -3.3368776 -1.9686784 -1.9684360 -1.9678772 -1.9678772 :EIG00011: -1.9678199 -1.9678199 -1.9676845 -1.9676646 -1.9668447 :EIG00016: -1.9667990 -1.7310959 -1.7144281 -0.7939707 -0.6958545 :EIG00021: -0.5448788 -0.5448788 -0.5184911 -0.5098195 -0.5098195 :EIG00026: -0.4254374 -0.2544668 -0.1729266 0.2470167 0.2824482 :EIG00031: 0.2864761 0.3042523 0.3042523 0.3375528 0.3375528 :EIG00036: 0.3430970 0.3924632 0.4131036 0.4131036 0.4140069 :EIG00041: 0.4140069 0.4899098 0.5277547 0.5291323 0.5557579 :EIG00046: 0.5557579 0.5702342 0.6799570 0.7542297 0.7542297 :EIG00051: 0.7581398 0.7835696 0.8344988 0.8349143 0.8365552 :EIG00056: 0.8484129 0.8484129 0.8573876 0.8573876 0.8592244 :EIG00061: 0.8624636 0.8671311 0.8671311 0.8745050 0.8830535 :EIG00066: 0.8830535 0.9004812 0.9362963 0.9634378 0.9931759 :EIG00071: 1.0109810 1.0595043 1.0801061 1.0869788 1.0869788 :EIG00076: 1.1078364 1.1078364 1.1831057 1.2508767 1.2508767 :EIG00081: 1.2674673 1.3574145 1.4378521 1.4617562 1.4617562 :EIG00086: 1.5264944 1.5313396 1.5703495 1.5762733 1.5762733 :EIG00091: 1.6789095 1.6789095 1.6922386 1.7607726 1.8687768 :EIG00096: 1.9084284 1.9084284 1.9482455 1.9675740 1.9675740 :EIG00101: 1.9687368 1.9910444 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369619 0.421821 2.00000000 :BAN00039: 39 0.378331 0.439530 2.00000000 :BAN00040: 40 0.401624 0.441258 2.00000000 :BAN00041: 41 0.414007 0.458241 2.00000000 :BAN00042: 42 0.440511 0.494300 2.00000000 :BAN00043: 43 0.451295 0.527757 2.00000000 :BAN00044: 44 0.460401 0.546754 1.98162829 :BAN00045: 45 0.494421 0.557310 1.93403075 :BAN00046: 46 0.496447 0.557310 1.90563890 :BAN00047: 47 0.514639 0.657709 0.09550802 :BAN00048: 48 0.517845 0.681862 0.08319404 :BAN00049: 49 0.593416 0.754230 0.00000000 :BAN00050: 50 0.593883 0.754230 0.00000000 :BAN00051: 51 0.743752 0.835652 0.00000000 :BAN00052: 52 0.783570 0.836971 0.00000000 :BAN00053: 53 0.822389 0.842338 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2965 1.2732 1.1669 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.813093 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.804879 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212060 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499150 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496506 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831532684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243324954 Ry :2S 001: 2S -59.166883553 Ry :2PP001: 2P* -50.869161477 Ry :2P 001: 2P -49.951733243 Ry :3S 001: 3S -5.836302331 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.015 0.000 0.000 -582.015 :1S 002: 1S -860.072624813 Ry :2S 002: 2S -108.205001315 Ry :2PP002: 2P* -96.561562517 Ry :2P 002: 2P -93.874277330 Ry :3S 002: 3S -12.961845108 Ry :3PP002: 3P* -9.050803652 Ry :3P 002: 3P -8.681752565 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544979691 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.347 0.000 0.000 -764.347 :1S 004: 1S -2844.675333460 Ry :2S 004: 2S -451.659505015 Ry :2PP004: 2P* -425.873812485 Ry :2P 004: 2P -395.508459877 Ry :3S 004: 3S -95.664310486 Ry :3PP004: 3P* -84.798353401 Ry :3P 004: 3P -78.879865159 Ry :3DD004: 3D* -59.858034452 Ry :3D 004: 3D -58.591874876 Ry :4S 004: 4S -18.370180289 Ry :4PP004: 4P* -14.373370622 Ry :4P 004: 4P -13.115607734 Ry :4DD004: 4D* -6.567189023 Ry :4D 004: 4D -6.349073831 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865955 0.000000 14883.121304 14888.987259 :RTO002: 2 39.249099 0.000000 34991.570105 35030.819205 :RTO003: 3 15.200847 0.000000 304.050011 319.250858 :RTO004: 4 321.199465 0.000000 350518.815099 350840.014564 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213236 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213344 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000609 :DIS : CHARGE DISTANCE ( 0.0002935 for atom 2 spin 1) 0.0001633 :BIG check (qbig,qrms,qtot) 0.978D-04 0.147D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10658 DISTAN 0.0001833 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002374 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9816 Expected 0.1101 Next 0.1031 All 0.9732 :INFO : Bounds 0.615D-01 0.200D+00 0.970D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 3.634 RED 0.982 PRED 0.110 NEXT 0.103 :INFO : DMIXM and Projections 0.615D-01 0.103D+00 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.159D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.633D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213327 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.615 0.000 0.000 159.615 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 0.000 159.615 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 159.615000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.88239 *10**21 V / m**2 V20 TOT/SRF= 0.76417 -0.03462 V22 TOT/SRF= 0.00000 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 0.88239 0.00000 0.00000 0.88239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88873 *10**21 V / m**2 V20 TOT/SRF= -1.63569 -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 0.94436 0.00000 0.00000 0.94436 0.00000 0.00000 0.00000 0.94436 0.00000 0.00000 0.94436 0.00000 0.00000 0.00000 -1.88873 0.00000 0.00000 -1.88873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08093 *10**21 V / m**2 V20 TOT/SRF= 0.93611 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 1.08093 0.00000 0.00000 1.08093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90191E-01 :EFG004: EFG = 3.50162 *10**21 V / m**2 V20 TOT/SRF= 3.03249 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75081 0.00000 0.00000 -1.75081 0.00000 0.00000 0.00000 -1.75081 0.00000 0.00000 -1.75081 0.00000 0.00000 0.00000 3.50162 0.00000 0.00000 3.50162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.603 0.000 0.000 741.603 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 885.682 0.000 0.000 885.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558008E-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 0.4214848E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214848E-02 :DEN : DENSITY INTEGRALS = -19163.451861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05134 -0.29107 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473820 -3.3473820 -3.3432784 -3.3432784 -3.3377456 :EIG00006: -3.3368742 -1.9686802 -1.9684378 -1.9678789 -1.9678789 :EIG00011: -1.9678216 -1.9678216 -1.9676863 -1.9676664 -1.9668463 :EIG00016: -1.9668006 -1.7310973 -1.7144294 -0.7939759 -0.6958614 :EIG00021: -0.5448812 -0.5448812 -0.5184921 -0.5098216 -0.5098216 :EIG00026: -0.4254397 -0.2544662 -0.1729268 0.2470122 0.2824485 :EIG00031: 0.2864699 0.3042470 0.3042470 0.3375530 0.3375530 :EIG00036: 0.3430945 0.3924600 0.4131039 0.4131039 0.4140014 :EIG00041: 0.4140014 0.4899122 0.5277506 0.5291334 0.5557584 :EIG00046: 0.5557584 0.5702289 0.6799550 0.7542287 0.7542287 :EIG00051: 0.7581392 0.7835690 0.8344975 0.8349131 0.8365552 :EIG00056: 0.8484120 0.8484120 0.8573875 0.8573875 0.8592240 :EIG00061: 0.8624640 0.8671312 0.8671312 0.8745045 0.8830527 :EIG00066: 0.8830527 0.9004781 0.9362963 0.9634354 0.9931756 :EIG00071: 1.0109779 1.0595041 1.0801037 1.0869776 1.0869776 :EIG00076: 1.1078352 1.1078352 1.1831033 1.2508751 1.2508751 :EIG00081: 1.2674657 1.3574138 1.4378511 1.4617545 1.4617545 :EIG00086: 1.5264933 1.5313380 1.5703497 1.5762730 1.5762730 :EIG00091: 1.6789061 1.6789061 1.6922409 1.7607721 1.8687766 :EIG00096: 1.9084284 1.9084284 1.9482444 1.9675717 1.9675717 :EIG00101: 1.9687358 1.9910414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369618 0.421815 2.00000000 :BAN00039: 39 0.378327 0.439531 2.00000000 :BAN00040: 40 0.401618 0.441259 2.00000000 :BAN00041: 41 0.414001 0.458239 2.00000000 :BAN00042: 42 0.440512 0.494303 2.00000000 :BAN00043: 43 0.451294 0.527753 2.00000000 :BAN00044: 44 0.460399 0.546755 1.98162619 :BAN00045: 45 0.494420 0.557311 1.93402905 :BAN00046: 46 0.496446 0.557311 1.90563360 :BAN00047: 47 0.514636 0.657708 0.09551222 :BAN00048: 48 0.517844 0.681860 0.08320021 :BAN00049: 49 0.593414 0.754229 0.00000000 :BAN00050: 50 0.593880 0.754229 0.00000000 :BAN00051: 51 0.743751 0.835651 0.00000000 :BAN00052: 52 0.783569 0.836970 0.00000000 :BAN00053: 53 0.822389 0.842337 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2965 1.2732 1.1669 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.815657 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804794 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212033 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499145 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496452 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831723497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243334036 Ry :2S 001: 2S -59.166892646 Ry :2PP001: 2P* -50.869170680 Ry :2P 001: 2P -49.951742436 Ry :3S 001: 3S -5.836304854 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.016 0.000 0.000 -582.016 :1S 002: 1S -860.072627047 Ry :2S 002: 2S -108.205003071 Ry :2PP002: 2P* -96.561564317 Ry :2P 002: 2P -93.874279123 Ry :3S 002: 3S -12.961846952 Ry :3PP002: 3P* -9.050805484 Ry :3P 002: 3P -8.681754396 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544989192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.317 0.000 0.000 -764.317 :1S 004: 1S -2844.675339510 Ry :2S 004: 2S -451.659509336 Ry :2PP004: 2P* -425.873817185 Ry :2P 004: 2P -395.508464444 Ry :3S 004: 3S -95.664311751 Ry :3PP004: 3P* -84.798354811 Ry :3P 004: 3P -78.879866435 Ry :3DD004: 3D* -59.858036113 Ry :3D 004: 3D -58.591876486 Ry :4S 004: 4S -18.370179871 Ry :4PP004: 4P* -14.373370225 Ry :4P 004: 4P -13.115607331 Ry :4DD004: 4D* -6.567188697 Ry :4D 004: 4D -6.349073508 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865920 0.000000 14883.121382 14888.987302 :RTO002: 2 39.249104 0.000000 34991.570185 35030.819289 :RTO003: 3 15.200859 0.000000 304.050015 319.250874 :RTO004: 4 321.199288 0.000000 350518.815282 350840.014570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213349 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213327 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0002909 for atom 2 spin 1) 0.0001552 :BIG check (qbig,qrms,qtot) 0.970D-04 0.141D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10637 DISTAN 0.0001772 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002274 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9623 Expected 0.1031 Next 0.1018 All 0.9585 :INFO : Bounds 0.642D-01 0.200D+00 0.982D+00 0.642D-01 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 0.962 PRED 0.103 NEXT 0.102 :INFO : DMIXM and Projections 0.642D-01 0.102D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.159D-03 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.632D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.587 0.000 0.000 159.587 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 0.000 159.587 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 159.587000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.88074 *10**21 V / m**2 V20 TOT/SRF= 0.76275 -0.03463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44037 0.00000 0.00000 -0.44037 0.00000 0.00000 0.00000 -0.44037 0.00000 0.00000 -0.44037 0.00000 0.00000 0.00000 0.88074 0.00000 0.00000 0.88074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88697 *10**21 V / m**2 V20 TOT/SRF= -1.63416 -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 0.94348 0.00000 0.00000 0.94348 0.00000 0.00000 0.00000 0.94348 0.00000 0.00000 0.94348 0.00000 0.00000 0.00000 -1.88697 0.00000 0.00000 -1.88697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08080 *10**21 V / m**2 V20 TOT/SRF= 0.93600 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 1.08080 0.00000 0.00000 1.08080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90193E-01 :EFG004: EFG = 3.50153 *10**21 V / m**2 V20 TOT/SRF= 3.03241 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75076 0.00000 0.00000 -1.75076 0.00000 0.00000 0.00000 -1.75076 0.00000 0.00000 -1.75076 0.00000 0.00000 0.00000 3.50153 0.00000 0.00000 3.50153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.768 0.000 0.000 741.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.748 0.000 0.000 885.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558402E-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 0.4214834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214834E-02 :DEN : DENSITY INTEGRALS = -19163.450690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05135 -0.29108 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473864 -3.3473864 -3.3432827 -3.3432827 -3.3377424 :EIG00006: -3.3368710 -1.9686848 -1.9684425 -1.9678840 -1.9678840 :EIG00011: -1.9678267 -1.9678267 -1.9676910 -1.9676711 -1.9668515 :EIG00016: -1.9668058 -1.7310974 -1.7144295 -0.7939770 -0.6958633 :EIG00021: -0.5448810 -0.5448810 -0.5184919 -0.5098214 -0.5098214 :EIG00026: -0.4254403 -0.2544682 -0.1729286 0.2470109 0.2824479 :EIG00031: 0.2864690 0.3042458 0.3042458 0.3375523 0.3375523 :EIG00036: 0.3430921 0.3924553 0.4131027 0.4131027 0.4139998 :EIG00041: 0.4139998 0.4899139 0.5277460 0.5291347 0.5557579 :EIG00046: 0.5557579 0.5702234 0.6799543 0.7542282 0.7542282 :EIG00051: 0.7581398 0.7835689 0.8344954 0.8349114 0.8365547 :EIG00056: 0.8484102 0.8484102 0.8573859 0.8573859 0.8592224 :EIG00061: 0.8624629 0.8671293 0.8671293 0.8745027 0.8830506 :EIG00066: 0.8830506 0.9004787 0.9362946 0.9634352 0.9931749 :EIG00071: 1.0109781 1.0595040 1.0801032 1.0869767 1.0869767 :EIG00076: 1.1078348 1.1078348 1.1831031 1.2508745 1.2508745 :EIG00081: 1.2674659 1.3574132 1.4378504 1.4617538 1.4617538 :EIG00086: 1.5264913 1.5313386 1.5703489 1.5762724 1.5762724 :EIG00091: 1.6789055 1.6789055 1.6922407 1.7607724 1.8687767 :EIG00096: 1.9084284 1.9084284 1.9482453 1.9675712 1.9675712 :EIG00101: 1.9687359 1.9910400 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369616 0.421814 2.00000000 :BAN00039: 39 0.378325 0.439530 2.00000000 :BAN00040: 40 0.401617 0.441258 2.00000000 :BAN00041: 41 0.414000 0.458236 2.00000000 :BAN00042: 42 0.440511 0.494304 2.00000000 :BAN00043: 43 0.451294 0.527749 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98162343 :BAN00045: 45 0.494420 0.557310 1.93402936 :BAN00046: 46 0.496444 0.557310 1.90562675 :BAN00047: 47 0.514633 0.657707 0.09551517 :BAN00048: 48 0.517842 0.681859 0.08320530 :BAN00049: 49 0.593411 0.754228 0.00000000 :BAN00050: 50 0.593878 0.754228 0.00000000 :BAN00051: 51 0.743750 0.835650 0.00000000 :BAN00052: 52 0.783569 0.836968 0.00000000 :BAN00053: 53 0.822388 0.842335 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2964 1.2732 1.1669 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.817973 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804767 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212020 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499143 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496582 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831904342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243335365 Ry :2S 001: 2S -59.166894473 Ry :2PP001: 2P* -50.869172435 Ry :2P 001: 2P -49.951744198 Ry :3S 001: 3S -5.836306664 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.127 0.000 0.000 -582.127 :1S 002: 1S -860.072634603 Ry :2S 002: 2S -108.205009578 Ry :2PP002: 2P* -96.561570984 Ry :2P 002: 2P -93.874285769 Ry :3S 002: 3S -12.961852083 Ry :3PP002: 3P* -9.050810596 Ry :3P 002: 3P -8.681759483 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544995662 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.377 0.000 0.000 -764.377 :1S 004: 1S -2844.675353067 Ry :2S 004: 2S -451.659521260 Ry :2PP004: 2P* -425.873829472 Ry :2P 004: 2P -395.508476603 Ry :3S 004: 3S -95.664320342 Ry :3PP004: 3P* -84.798363571 Ry :3P 004: 3P -78.879875014 Ry :3DD004: 3D* -59.858045167 Ry :3D 004: 3D -58.591885478 Ry :4S 004: 4S -18.370184271 Ry :4PP004: 4P* -14.373374481 Ry :4P 004: 4P -13.115611371 Ry :4DD004: 4D* -6.567192348 Ry :4D 004: 4D -6.349077090 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865921 0.000000 14883.121376 14888.987297 :RTO002: 2 39.249178 0.000000 34991.570260 35030.819438 :RTO003: 3 15.200875 0.000000 304.050020 319.250895 :RTO004: 4 321.199383 0.000000 350518.815766 350840.015149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213414 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002818 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000509 :DIS : CHARGE DISTANCE ( 0.0002818 for atom 2 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.939D-04 0.138D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10642 DISTAN 0.0001689 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002188 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.9577 Expected 0.1018 Next 0.1047 All 0.9617 :INFO : Bounds 0.668D-01 0.200D+00 0.955D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.597 RED 0.958 PRED 0.102 NEXT 0.105 :INFO : DMIXM and Projections 0.668D-01 0.105D+00 :DIRP : |BROYD|= 0.911D-04 |PRATT|= 0.157D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.632D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213302 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.641 0.000 0.000 159.641 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 0.000 159.641 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 159.641000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.87991 *10**21 V / m**2 V20 TOT/SRF= 0.76202 -0.03463 V22 TOT/SRF= 0.00000 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 0.87991 0.00000 0.00000 0.87991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88572 *10**21 V / m**2 V20 TOT/SRF= -1.63308 -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 0.94286 0.00000 0.00000 0.94286 0.00000 0.00000 0.00000 0.94286 0.00000 0.00000 0.94286 0.00000 0.00000 0.00000 -1.88572 0.00000 0.00000 -1.88572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08072 *10**21 V / m**2 V20 TOT/SRF= 0.93593 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54036 0.00000 0.00000 -0.54036 0.00000 0.00000 0.00000 -0.54036 0.00000 0.00000 -0.54036 0.00000 0.00000 0.00000 1.08072 0.00000 0.00000 1.08072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90192E-01 :EFG004: EFG = 3.50111 *10**21 V / m**2 V20 TOT/SRF= 3.03205 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75056 0.00000 0.00000 -1.75056 0.00000 0.00000 0.00000 -1.75056 0.00000 0.00000 -1.75056 0.00000 0.00000 0.00000 3.50111 0.00000 0.00000 3.50111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.786 0.000 0.000 741.786 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.789 0.000 0.000 885.789 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653743E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214821E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214821E-02 :DEN : DENSITY INTEGRALS = -19163.450020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05135 -0.29107 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473889 -3.3473889 -3.3432853 -3.3432853 -3.3377403 :EIG00006: -3.3368689 -1.9686873 -1.9684449 -1.9678867 -1.9678867 :EIG00011: -1.9678294 -1.9678294 -1.9676935 -1.9676736 -1.9668543 :EIG00016: -1.9668087 -1.7310982 -1.7144303 -0.7939776 -0.6958641 :EIG00021: -0.5448817 -0.5448817 -0.5184925 -0.5098221 -0.5098221 :EIG00026: -0.4254410 -0.2544684 -0.1729293 0.2470101 0.2824478 :EIG00031: 0.2864684 0.3042451 0.3042451 0.3375524 0.3375524 :EIG00036: 0.3430912 0.3924533 0.4131028 0.4131028 0.4139991 :EIG00041: 0.4139991 0.4899151 0.5277437 0.5291353 0.5557581 :EIG00046: 0.5557581 0.5702205 0.6799537 0.7542278 0.7542278 :EIG00051: 0.7581395 0.7835681 0.8344947 0.8349098 0.8365545 :EIG00056: 0.8484086 0.8484086 0.8573846 0.8573846 0.8592209 :EIG00061: 0.8624619 0.8671278 0.8671278 0.8745012 0.8830489 :EIG00066: 0.8830489 0.9004780 0.9362936 0.9634345 0.9931742 :EIG00071: 1.0109773 1.0595042 1.0801025 1.0869762 1.0869762 :EIG00076: 1.1078344 1.1078344 1.1831025 1.2508740 1.2508740 :EIG00081: 1.2674660 1.3574128 1.4378496 1.4617533 1.4617533 :EIG00086: 1.5264906 1.5313383 1.5703489 1.5762724 1.5762724 :EIG00091: 1.6789047 1.6789047 1.6922419 1.7607721 1.8687770 :EIG00096: 1.9084286 1.9084286 1.9482450 1.9675706 1.9675706 :EIG00101: 1.9687358 1.9910391 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369616 0.421813 2.00000000 :BAN00039: 39 0.378324 0.439530 2.00000000 :BAN00040: 40 0.401616 0.441259 2.00000000 :BAN00041: 41 0.413999 0.458234 2.00000000 :BAN00042: 42 0.440511 0.494306 2.00000000 :BAN00043: 43 0.451294 0.527746 2.00000000 :BAN00044: 44 0.460397 0.546756 1.98162220 :BAN00045: 45 0.494419 0.557310 1.93402853 :BAN00046: 46 0.496444 0.557310 1.90562359 :BAN00047: 47 0.514632 0.657707 0.09551716 :BAN00048: 48 0.517842 0.681859 0.08320852 :BAN00049: 49 0.593410 0.754228 0.00000000 :BAN00050: 50 0.593877 0.754228 0.00000000 :BAN00051: 51 0.743750 0.835649 0.00000000 :BAN00052: 52 0.783568 0.836966 0.00000000 :BAN00053: 53 0.822387 0.842333 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2964 1.2732 1.1670 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.819423 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804812 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212023 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499144 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496597 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832001336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243335394 Ry :2S 001: 2S -59.166896113 Ry :2PP001: 2P* -50.869173894 Ry :2P 001: 2P -49.951745673 Ry :3S 001: 3S -5.836307807 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.150 0.000 0.000 -582.150 :1S 002: 1S -860.072638867 Ry :2S 002: 2S -108.205013132 Ry :2PP002: 2P* -96.561574646 Ry :2P 002: 2P -93.874289417 Ry :3S 002: 3S -12.961854849 Ry :3PP002: 3P* -9.050813355 Ry :3P 002: 3P -8.681762230 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544997778 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.418 0.000 0.000 -764.418 :1S 004: 1S -2844.675360787 Ry :2S 004: 2S -451.659528076 Ry :2PP004: 2P* -425.873836486 Ry :2P 004: 2P -395.508483548 Ry :3S 004: 3S -95.664325335 Ry :3PP004: 3P* -84.798368656 Ry :3P 004: 3P -78.879880000 Ry :3DD004: 3D* -59.858050413 Ry :3D 004: 3D -58.591890690 Ry :4S 004: 4S -18.370187009 Ry :4PP004: 4P* -14.373377149 Ry :4P 004: 4P -13.115613931 Ry :4DD004: 4D* -6.567194721 Ry :4D 004: 4D -6.349079429 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865909 0.000000 14883.121384 14888.987293 :RTO002: 2 39.249215 0.000000 34991.570296 35030.819511 :RTO003: 3 15.200878 0.000000 304.050023 319.250900 :RTO004: 4 321.199430 0.000000 350518.816038 350840.015468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213302 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0002753 for atom 2 spin 1) 0.0001503 :BIG check (qbig,qrms,qtot) 0.918D-04 0.133D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10649 DISTAN 0.0001636 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002131 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9713 Expected 0.1047 Next 0.0861 All 0.9733 :INFO : Bounds 0.686D-01 0.200D+00 0.116D+01 0.686D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.971 PRED 0.105 NEXT 0.086 :INFO : DMIXM and Projections 0.686D-01 0.861D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.155D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.641D-03 |PRATT|= 0.632D-03 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213331 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.636 0.000 0.000 159.636 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 0.000 159.636 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 159.636000000 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 -------- --------- :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 = 0.55093E+00 :EFG001: EFG = 0.87627 *10**21 V / m**2 V20 TOT/SRF= 0.75887 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43814 0.00000 0.00000 -0.43814 0.00000 0.00000 0.00000 -0.43814 0.00000 0.00000 -0.43814 0.00000 0.00000 0.00000 0.87627 0.00000 0.00000 0.87627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.88078 *10**21 V / m**2 V20 TOT/SRF= -1.62880 -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 0.94039 0.00000 0.00000 0.94039 0.00000 0.00000 0.00000 0.94039 0.00000 0.00000 0.94039 0.00000 0.00000 0.00000 -1.88078 0.00000 0.00000 -1.88078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08052 *10**21 V / m**2 V20 TOT/SRF= 0.93575 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 1.08052 0.00000 0.00000 1.08052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90195E-01 :EFG004: EFG = 3.50101 *10**21 V / m**2 V20 TOT/SRF= 3.03196 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75051 0.00000 0.00000 -1.75051 0.00000 0.00000 0.00000 -1.75051 0.00000 0.00000 -1.75051 0.00000 0.00000 0.00000 3.50101 0.00000 0.00000 3.50101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.806 0.000 0.000 741.806 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.684 0.000 0.000 885.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559516E-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 0.4214785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :DEN : DENSITY INTEGRALS = -19163.449912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05135 -0.29108 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473971 -3.3473971 -3.3432935 -3.3432935 -3.3377322 :EIG00006: -3.3368608 -1.9686930 -1.9684506 -1.9678936 -1.9678936 :EIG00011: -1.9678363 -1.9678363 -1.9676993 -1.9676793 -1.9668617 :EIG00016: -1.9668160 -1.7310954 -1.7144275 -0.7939734 -0.6958588 :EIG00021: -0.5448790 -0.5448790 -0.5184901 -0.5098194 -0.5098194 :EIG00026: -0.4254380 -0.2544703 -0.1729322 0.2470112 0.2824465 :EIG00031: 0.2864728 0.3042491 0.3042491 0.3375528 0.3375528 :EIG00036: 0.3430889 0.3924453 0.4131021 0.4131021 0.4140034 :EIG00041: 0.4140034 0.4899192 0.5277352 0.5291374 0.5557582 :EIG00046: 0.5557582 0.5702104 0.6799529 0.7542271 0.7542271 :EIG00051: 0.7581418 0.7835705 0.8344918 0.8349130 0.8365552 :EIG00056: 0.8484114 0.8484114 0.8573875 0.8573875 0.8592237 :EIG00061: 0.8624647 0.8671308 0.8671308 0.8745038 0.8830518 :EIG00066: 0.8830518 0.9004796 0.9362965 0.9634360 0.9931771 :EIG00071: 1.0109791 1.0595061 1.0801029 1.0869762 1.0869762 :EIG00076: 1.1078362 1.1078362 1.1831030 1.2508747 1.2508747 :EIG00081: 1.2674692 1.3574123 1.4378469 1.4617528 1.4617528 :EIG00086: 1.5264879 1.5313394 1.5703481 1.5762726 1.5762726 :EIG00091: 1.6789054 1.6789054 1.6922441 1.7607724 1.8687787 :EIG00096: 1.9084295 1.9084295 1.9482465 1.9675700 1.9675700 :EIG00101: 1.9687373 1.9910392 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369614 0.421817 2.00000000 :BAN00039: 39 0.378324 0.439531 2.00000000 :BAN00040: 40 0.401620 0.441259 2.00000000 :BAN00041: 41 0.414003 0.458230 2.00000000 :BAN00042: 42 0.440510 0.494310 2.00000000 :BAN00043: 43 0.451293 0.527738 2.00000000 :BAN00044: 44 0.460396 0.546757 1.98161734 :BAN00045: 45 0.494414 0.557310 1.93402698 :BAN00046: 46 0.496442 0.557310 1.90561134 :BAN00047: 47 0.514626 0.657705 0.09552429 :BAN00048: 48 0.517840 0.681857 0.08322005 :BAN00049: 49 0.593406 0.754227 0.00000000 :BAN00050: 50 0.593872 0.754227 0.00000000 :BAN00051: 51 0.743749 0.835651 0.00000000 :BAN00052: 52 0.783570 0.836969 0.00000000 :BAN00053: 53 0.822390 0.842336 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2964 1.2733 1.1670 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1202 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.824493 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0567 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.805020 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212058 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499143 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496682 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832102595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243331771 Ry :2S 001: 2S -59.166897453 Ry :2PP001: 2P* -50.869174628 Ry :2P 001: 2P -49.951746462 Ry :3S 001: 3S -5.836310796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.190 0.000 0.000 -582.190 :1S 002: 1S -860.072645576 Ry :2S 002: 2S -108.205019006 Ry :2PP002: 2P* -96.561580601 Ry :2P 002: 2P -93.874295361 Ry :3S 002: 3S -12.961861488 Ry :3PP002: 3P* -9.050820001 Ry :3P 002: 3P -8.681768897 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544988965 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.337 0.000 0.000 -764.337 :1S 004: 1S -2844.675360293 Ry :2S 004: 2S -451.659527135 Ry :2PP004: 2P* -425.873835658 Ry :2P 004: 2P -395.508482681 Ry :3S 004: 3S -95.664323288 Ry :3PP004: 3P* -84.798366664 Ry :3P 004: 3P -78.879877951 Ry :3DD004: 3D* -59.858048524 Ry :3D 004: 3D -58.591888780 Ry :4S 004: 4S -18.370183925 Ry :4PP004: 4P* -14.373374061 Ry :4P 004: 4P -13.115610821 Ry :4DD004: 4D* -6.567191612 Ry :4D 004: 4D -6.349076315 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865898 0.000000 14883.121317 14888.987215 :RTO002: 2 39.249342 0.000000 34991.570312 35030.819654 :RTO003: 3 15.200861 0.000000 304.050020 319.250881 :RTO004: 4 321.199399 0.000000 350518.815958 350840.015356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213331 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0002526 for atom 2 spin 1) 0.0001365 :BIG check (qbig,qrms,qtot) 0.842D-04 0.123D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10666 DISTAN 0.0001469 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001963 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9097 Expected 0.0861 Next 0.0792 All 0.9201 :INFO : Bounds 0.745D-01 0.200D+00 0.126D+01 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 3.559 RED 0.910 PRED 0.086 NEXT 0.079 :INFO : DMIXM and Projections 0.745D-01 0.792D-01 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.151D-03 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.632D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213370 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.616 0.000 0.000 159.616 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 0.000 159.616 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 159.616000000 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 -------- --------- :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 = 0.55093E+00 :EFG001: EFG = 0.87007 *10**21 V / m**2 V20 TOT/SRF= 0.75350 -0.03465 V22 TOT/SRF= 0.00000 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 0.87007 0.00000 0.00000 0.87007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87305 *10**21 V / m**2 V20 TOT/SRF= -1.62211 -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 0.93652 0.00000 0.00000 0.93652 0.00000 0.00000 0.00000 0.93652 0.00000 0.00000 0.93652 0.00000 0.00000 0.00000 -1.87305 0.00000 0.00000 -1.87305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08038 *10**21 V / m**2 V20 TOT/SRF= 0.93564 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90197E-01 :EFG004: EFG = 3.50215 *10**21 V / m**2 V20 TOT/SRF= 3.03295 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75107 0.00000 0.00000 -1.75107 0.00000 0.00000 0.00000 -1.75107 0.00000 0.00000 -1.75107 0.00000 0.00000 0.00000 3.50215 0.00000 0.00000 3.50215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.767 0.000 0.000 741.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.462 0.000 0.000 885.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653979E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653979E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214745E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214745E-02 :DEN : DENSITY INTEGRALS = -19163.450859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05136 -0.29108 -0.76029 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474093 -3.3474093 -3.3433057 -3.3433057 -3.3377197 :EIG00006: -3.3368483 -1.9686987 -1.9684563 -1.9679013 -1.9679013 :EIG00011: -1.9678440 -1.9678440 -1.9677051 -1.9676851 -1.9668701 :EIG00016: -1.9668244 -1.7310892 -1.7144212 -0.7939672 -0.6958517 :EIG00021: -0.5448736 -0.5448736 -0.5184850 -0.5098140 -0.5098140 :EIG00026: -0.4254327 -0.2544728 -0.1729363 0.2470120 0.2824441 :EIG00031: 0.2864786 0.3042547 0.3042547 0.3375533 0.3375533 :EIG00036: 0.3430850 0.3924331 0.4131010 0.4131010 0.4140095 :EIG00041: 0.4140095 0.4899255 0.5277225 0.5291408 0.5557583 :EIG00046: 0.5557583 0.5701952 0.6799514 0.7542262 0.7542262 :EIG00051: 0.7581464 0.7835763 0.8344876 0.8349215 0.8365566 :EIG00056: 0.8484197 0.8484197 0.8573959 0.8573959 0.8592321 :EIG00061: 0.8624721 0.8671398 0.8671398 0.8745118 0.8830608 :EIG00066: 0.8830608 0.9004825 0.9363045 0.9634392 0.9931836 :EIG00071: 1.0109825 1.0595090 1.0801032 1.0869762 1.0869762 :EIG00076: 1.1078397 1.1078397 1.1831034 1.2508760 1.2508760 :EIG00081: 1.2674742 1.3574118 1.4378426 1.4617519 1.4617519 :EIG00086: 1.5264839 1.5313407 1.5703469 1.5762728 1.5762728 :EIG00091: 1.6789060 1.6789060 1.6922474 1.7607733 1.8687810 :EIG00096: 1.9084310 1.9084310 1.9482493 1.9675687 1.9675687 :EIG00101: 1.9687399 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 0.369611 0.421823 2.00000000 :BAN00039: 39 0.378324 0.439531 2.00000000 :BAN00040: 40 0.401626 0.441260 2.00000000 :BAN00041: 41 0.414009 0.458223 2.00000000 :BAN00042: 42 0.440509 0.494316 2.00000000 :BAN00043: 43 0.451292 0.527725 2.00000000 :BAN00044: 44 0.460393 0.546760 1.98160989 :BAN00045: 45 0.494406 0.557311 1.93402478 :BAN00046: 46 0.496439 0.557311 1.90559286 :BAN00047: 47 0.514618 0.657703 0.09553493 :BAN00048: 48 0.517836 0.681855 0.08323753 :BAN00049: 49 0.593400 0.754226 0.00000000 :BAN00050: 50 0.593866 0.754226 0.00000000 :BAN00051: 51 0.743748 0.835659 0.00000000 :BAN00052: 52 0.783576 0.836978 0.00000000 :BAN00053: 53 0.822397 0.842344 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2963 1.2734 1.1671 2.4558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1203 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.832168 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.805365 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212094 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499136 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496814 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832182411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243324455 Ry :2S 001: 2S -59.166898501 Ry :2PP001: 2P* -50.869174665 Ry :2P 001: 2P -49.951746590 Ry :3S 001: 3S -5.836314986 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.204 0.000 0.000 -582.204 :1S 002: 1S -860.072650336 Ry :2S 002: 2S -108.205023291 Ry :2PP002: 2P* -96.561584872 Ry :2P 002: 2P -93.874299634 Ry :3S 002: 3S -12.961868559 Ry :3PP002: 3P* -9.050827103 Ry :3P 002: 3P -8.681776062 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975375 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.150 0.000 0.000 -764.150 :1S 004: 1S -2844.675346586 Ry :2S 004: 2S -451.659513532 Ry :2PP004: 2P* -425.873822053 Ry :2P 004: 2P -395.508469078 Ry :3S 004: 3S -95.664309757 Ry :3PP004: 3P* -84.798353122 Ry :3P 004: 3P -78.879864435 Ry :3DD004: 3D* -59.858034977 Ry :3D 004: 3D -58.591875239 Ry :4S 004: 4S -18.370172060 Ry :4PP004: 4P* -14.373362339 Ry :4P 004: 4P -13.115599272 Ry :4DD004: 4D* -6.567180485 Ry :4D 004: 4D -6.349065252 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865886 0.000000 14883.121168 14888.987054 :RTO002: 2 39.249499 0.000000 34991.570301 35030.819800 :RTO003: 3 15.200835 0.000000 304.050014 319.250849 :RTO004: 4 321.199120 0.000000 350518.815397 350840.014517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213169 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213370 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0002226 for atom 2 spin 1) 0.0001211 :BIG check (qbig,qrms,qtot) 0.742D-04 0.109D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10677 DISTAN 0.0001215 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001705 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.8480 Expected 0.0792 Next 0.2994 All 0.8660 :INFO : Bounds 0.861D-01 0.200D+00 0.334D+00 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 0.848 PRED 0.079 NEXT 0.299 :INFO : DMIXM and Projections 0.861D-01 0.299D+00 :DIRP : |BROYD|= 0.211D-02 |PRATT|= 0.151D-03 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.591D-02 |PRATT|= 0.634D-03 ANGLE= 28.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213449 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.563 0.000 0.000 159.563 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.312 0.000 0.000 121.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.563 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.312000000 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 = 0.55094E+00 :EFG001: EFG = 0.83462 *10**21 V / m**2 V20 TOT/SRF= 0.72280 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41731 0.00000 0.00000 -0.41731 0.00000 0.00000 0.00000 -0.41731 0.00000 0.00000 -0.41731 0.00000 0.00000 0.00000 0.83462 0.00000 0.00000 0.83462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83517 *10**21 V / m**2 V20 TOT/SRF= -1.58930 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91758 0.00000 0.00000 0.91758 0.00000 0.00000 0.00000 0.91758 0.00000 0.00000 0.91758 0.00000 0.00000 0.00000 -1.83517 0.00000 0.00000 -1.83517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90208E-01 :EFG004: EFG = 3.50517 *10**21 V / m**2 V20 TOT/SRF= 3.03557 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75258 0.00000 0.00000 -1.75258 0.00000 0.00000 0.00000 -1.75258 0.00000 0.00000 -1.75258 0.00000 0.00000 0.00000 3.50517 0.00000 0.00000 3.50517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.056 0.000 0.000 742.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.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 0.4022796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :DEN : DENSITY INTEGRALS = -19163.448152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83430 v5,v5c,v5x -1.05141 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63483 v5,v5c,v5x 0.33450 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474878 -3.3474878 -3.3433845 -3.3433845 -3.3376498 :EIG00006: -3.3367784 -1.9687492 -1.9685068 -1.9679616 -1.9679616 :EIG00011: -1.9679043 -1.9679043 -1.9677562 -1.9677363 -1.9669338 :EIG00016: -1.9668881 -1.7310693 -1.7144010 -0.7939558 -0.6958416 :EIG00021: -0.5448572 -0.5448572 -0.5184679 -0.5097967 -0.5097967 :EIG00026: -0.4254192 -0.2544896 -0.1729615 0.2470024 0.2824322 :EIG00031: 0.2864880 0.3042638 0.3042638 0.3375538 0.3375538 :EIG00036: 0.3430551 0.3923581 0.4130937 0.4130937 0.4140186 :EIG00041: 0.4140186 0.4899619 0.5276429 0.5291602 0.5557580 :EIG00046: 0.5557580 0.5701003 0.6799379 0.7542177 0.7542177 :EIG00051: 0.7581643 0.7835954 0.8344590 0.8349437 0.8365595 :EIG00056: 0.8484416 0.8484416 0.8574197 0.8574197 0.8592554 :EIG00061: 0.8624954 0.8671648 0.8671648 0.8745318 0.8830839 :EIG00066: 0.8830839 0.9004898 0.9363276 0.9634453 0.9932047 :EIG00071: 1.0109903 1.0595207 1.0800974 1.0869702 1.0869702 :EIG00076: 1.1078489 1.1078489 1.1830988 1.2508749 1.2508749 :EIG00081: 1.2674925 1.3574054 1.4378186 1.4617424 1.4617424 :EIG00086: 1.5264586 1.5313433 1.5703408 1.5762718 1.5762718 :EIG00091: 1.6788995 1.6788995 1.6922659 1.7607750 1.8687914 :EIG00096: 1.9084376 1.9084376 1.9482596 1.9675569 1.9675569 :EIG00101: 1.9687481 1.9910305 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369590 0.421829 2.00000000 :BAN00039: 39 0.378307 0.439532 2.00000000 :BAN00040: 40 0.401633 0.441266 2.00000000 :BAN00041: 41 0.414019 0.458178 2.00000000 :BAN00042: 42 0.440503 0.494353 2.00000000 :BAN00043: 43 0.451283 0.527646 2.00000000 :BAN00044: 44 0.460374 0.546772 1.98156543 :BAN00045: 45 0.494359 0.557310 1.93401320 :BAN00046: 46 0.496421 0.557310 1.90548013 :BAN00047: 47 0.514567 0.657688 0.09559892 :BAN00048: 48 0.517816 0.681837 0.08334232 :BAN00049: 49 0.593359 0.754218 0.00000000 :BAN00050: 50 0.593826 0.754218 0.00000000 :BAN00051: 51 0.743741 0.835679 0.00000000 :BAN00052: 52 0.783595 0.837000 0.00000000 :BAN00053: 53 0.822417 0.842365 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1927 0.0261 2.1184 4.3053 0.0000 1.2960 1.2738 1.1674 2.4554 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1203 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.878233 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5399 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5903 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806783 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212172 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.497522 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833739605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1530454836 = 26.1720668007 sum_i Sigma_oo(i)*n(i)/2= 81.9081663448 *n/2= 81.9252221269 :EORB -0.701497089276 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243313877 Ry :2S 001: 2S -59.166928201 Ry :2PP001: 2P* -50.869199682 Ry :2P 001: 2P -49.951772027 Ry :3S 001: 3S -5.836346308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.612 0.000 0.000 -582.612 :1S 002: 1S -860.072714543 Ry :2S 002: 2S -108.205079104 Ry :2PP002: 2P* -96.561641629 Ry :2P 002: 2P -93.874356268 Ry :3S 002: 3S -12.961926966 Ry :3PP002: 3P* -9.050885528 Ry :3P 002: 3P -8.681834584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544962599 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.786 0.000 0.000 -763.786 :1S 004: 1S -2844.675354366 Ry :2S 004: 2S -451.659513862 Ry :2PP004: 2P* -425.873824097 Ry :2P 004: 2P -395.508470524 Ry :3S 004: 3S -95.664294831 Ry :3PP004: 3P* -84.798338938 Ry :3P 004: 3P -78.879849519 Ry :3DD004: 3D* -59.858022132 Ry :3D 004: 3D -58.591862125 Ry :4S 004: 4S -18.370145338 Ry :4PP004: 4P* -14.373335626 Ry :4P 004: 4P -13.115572370 Ry :4DD004: 4D* -6.567153748 Ry :4D 004: 4D -6.349038489 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865752 0.000000 14883.120777 14888.986529 :RTO002: 2 39.250519 0.000000 34991.570664 35030.821183 :RTO003: 3 15.200811 0.000000 304.050020 319.250830 :RTO004: 4 321.198197 0.000000 350518.815485 350840.013682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213449 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000388 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0000794 for atom 1 spin 1) 0.0000543 :BIG check (qbig,qrms,qtot) 0.265D-04 0.409D-04 0.543D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10745 DISTAN 0.0000770 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000375 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.4745 Expected 0.2994 Next 0.8219 All 0.2564 :INFO : Bounds 0.172D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.448 RED 0.475 PRED 0.299 NEXT 0.822 :INFO : DMIXM and Projections 0.122D+00 0.822D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.125D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.538D-03 |PRATT|= 0.229D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.444 0.000 0.000 159.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.210 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.210000000 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 = 0.55094E+00 :EFG001: EFG = 0.83153 *10**21 V / m**2 V20 TOT/SRF= 0.72013 -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 -0.41577 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 = 0.34431E+00 :EFG002: EFG = -1.83478 *10**21 V / m**2 V20 TOT/SRF= -1.58897 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91739 0.00000 0.00000 0.91739 0.00000 0.00000 0.00000 0.91739 0.00000 0.00000 0.91739 0.00000 0.00000 0.00000 -1.83478 0.00000 0.00000 -1.83478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08025 *10**21 V / m**2 V20 TOT/SRF= 0.93553 -0.09369 V22 TOT/SRF= 0.00000 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 1.08025 0.00000 0.00000 1.08025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.50598 *10**21 V / m**2 V20 TOT/SRF= 3.03626 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75299 0.00000 0.00000 -1.75299 0.00000 0.00000 0.00000 -1.75299 0.00000 0.00000 -1.75299 0.00000 0.00000 0.00000 3.50598 0.00000 0.00000 3.50598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.186 0.000 0.000 742.186 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 885.166 0.000 0.000 885.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654692E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214589E-02 :DEN : DENSITY INTEGRALS = -19163.448746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63483 v5,v5c,v5x 0.33450 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474917 -3.3474917 -3.3433884 -3.3433884 -3.3376391 :EIG00006: -3.3367676 -1.9687554 -1.9685130 -1.9679686 -1.9679686 :EIG00011: -1.9679113 -1.9679113 -1.9677624 -1.9677424 -1.9669411 :EIG00016: -1.9668954 -1.7310666 -1.7143981 -0.7939590 -0.6958472 :EIG00021: -0.5448543 -0.5448543 -0.5184664 -0.5097934 -0.5097934 :EIG00026: -0.4254200 -0.2544942 -0.1729648 0.2469988 0.2824306 :EIG00031: 0.2864847 0.3042609 0.3042609 0.3375542 0.3375542 :EIG00036: 0.3430502 0.3923511 0.4130925 0.4130925 0.4140148 :EIG00041: 0.4140148 0.4899678 0.5276366 0.5291648 0.5557591 :EIG00046: 0.5557591 0.5700944 0.6799362 0.7542194 0.7542194 :EIG00051: 0.7581685 0.7835991 0.8344550 0.8349469 0.8365585 :EIG00056: 0.8484461 0.8484461 0.8574228 0.8574228 0.8592600 :EIG00061: 0.8624977 0.8671682 0.8671682 0.8745341 0.8830885 :EIG00066: 0.8830885 0.9004935 0.9363305 0.9634467 0.9932072 :EIG00071: 1.0109937 1.0595211 1.0800973 1.0869687 1.0869687 :EIG00076: 1.1078490 1.1078490 1.1830982 1.2508739 1.2508739 :EIG00081: 1.2674937 1.3574047 1.4378171 1.4617415 1.4617415 :EIG00086: 1.5264574 1.5313425 1.5703410 1.5762719 1.5762719 :EIG00091: 1.6788987 1.6788987 1.6922623 1.7607763 1.8687915 :EIG00096: 1.9084380 1.9084380 1.9482623 1.9675563 1.9675563 :EIG00101: 1.9687479 1.9910298 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369587 0.421825 2.00000000 :BAN00039: 39 0.378303 0.439533 2.00000000 :BAN00040: 40 0.401628 0.441267 2.00000000 :BAN00041: 41 0.414015 0.458175 2.00000000 :BAN00042: 42 0.440503 0.494359 2.00000000 :BAN00043: 43 0.451284 0.527639 2.00000000 :BAN00044: 44 0.460371 0.546776 1.98156030 :BAN00045: 45 0.494355 0.557311 1.93401248 :BAN00046: 46 0.496421 0.557311 1.90546740 :BAN00047: 47 0.514564 0.657689 0.09560477 :BAN00048: 48 0.517816 0.681835 0.08335504 :BAN00049: 49 0.593358 0.754219 0.00000000 :BAN00050: 50 0.593825 0.754219 0.00000000 :BAN00051: 51 0.743743 0.835682 0.00000000 :BAN00052: 52 0.783599 0.837003 0.00000000 :BAN00053: 53 0.822421 0.842368 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.870513 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837287 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210522 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498826 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832175319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243308269 Ry :2S 001: 2S -59.166922412 Ry :2PP001: 2P* -50.869193869 Ry :2P 001: 2P -49.951766214 Ry :3S 001: 3S -5.836345098 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.666 0.000 0.000 -582.666 :1S 002: 1S -860.072723377 Ry :2S 002: 2S -108.205087687 Ry :2PP002: 2P* -96.561650300 Ry :2P 002: 2P -93.874364928 Ry :3S 002: 3S -12.961933782 Ry :3PP002: 3P* -9.050892337 Ry :3P 002: 3P -8.681841355 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975677 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.922 0.000 0.000 -763.922 :1S 004: 1S -2844.675333421 Ry :2S 004: 2S -451.659496058 Ry :2PP004: 2P* -425.873805587 Ry :2P 004: 2P -395.508452262 Ry :3S 004: 3S -95.664283238 Ry :3PP004: 3P* -84.798327039 Ry :3P 004: 3P -78.879837930 Ry :3DD004: 3D* -59.858009697 Ry :3D 004: 3D -58.591849801 Ry :4S 004: 4S -18.370139616 Ry :4PP004: 4P* -14.373330026 Ry :4P 004: 4P -13.115566991 Ry :4DD004: 4D* -6.567148680 Ry :4D 004: 4D -6.349033486 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864996 0.000000 14883.120740 14888.985737 :RTO002: 2 39.252368 0.000000 34991.570632 35030.823000 :RTO003: 3 15.200859 0.000000 304.050025 319.250884 :RTO004: 4 321.198875 0.000000 350518.814967 350840.013842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213426 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000077 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000717 :DIS : CHARGE DISTANCE ( 0.0006144 for atom 1 spin 1) 0.0002573 :BIG check (qbig,qrms,qtot) 0.205D-03 0.249D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10735 DISTAN 0.0002525 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004059 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 7.9941 Expected 0.8219 Next 0.1048 All 9.1968 :INFO : Bounds 0.608D-01 0.200D+00 0.954D+00 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 7.994 PRED 0.822 NEXT 0.105 :INFO : DMIXM and Projections 0.608D-01 0.105D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.208D-03 ANGLE= 111.6 DEGREES :DIRB : |BROYD|= 0.409D-03 |PRATT|= 0.106D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213418 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.520 0.000 0.000 159.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.244 0.000 0.000 121.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.244000000 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 = 0.55094E+00 :EFG001: EFG = 0.83448 *10**21 V / m**2 V20 TOT/SRF= 0.72268 -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 -0.41724 0.00000 0.00000 -0.41724 0.00000 0.00000 0.00000 -0.41724 0.00000 0.00000 -0.41724 0.00000 0.00000 0.00000 0.83448 0.00000 0.00000 0.83448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.83589 *10**21 V / m**2 V20 TOT/SRF= -1.58992 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 -1.83589 0.00000 0.00000 -1.83589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07976 *10**21 V / m**2 V20 TOT/SRF= 0.93510 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90210E-01 :EFG004: EFG = 3.50533 *10**21 V / m**2 V20 TOT/SRF= 3.03571 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75267 0.00000 0.00000 -1.75267 0.00000 0.00000 0.00000 -1.75267 0.00000 0.00000 -1.75267 0.00000 0.00000 0.00000 3.50533 0.00000 0.00000 3.50533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.128 0.000 0.000 742.128 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.058 0.000 0.000 885.058 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214556E-02 :DEN : DENSITY INTEGRALS = -19163.448543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05142 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63483 v5,v5c,v5x 0.33450 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474875 -3.3474875 -3.3433841 -3.3433841 -3.3376481 :EIG00006: -3.3367766 -1.9687499 -1.9685075 -1.9679624 -1.9679624 :EIG00011: -1.9679051 -1.9679051 -1.9677569 -1.9677370 -1.9669346 :EIG00016: -1.9668889 -1.7310681 -1.7143998 -0.7939559 -0.6958422 :EIG00021: -0.5448556 -0.5448556 -0.5184672 -0.5097950 -0.5097950 :EIG00026: -0.4254190 -0.2544914 -0.1729623 0.2470023 0.2824317 :EIG00031: 0.2864882 0.3042640 0.3042640 0.3375536 0.3375536 :EIG00036: 0.3430540 0.3923567 0.4130929 0.4130929 0.4140183 :EIG00041: 0.4140183 0.4899627 0.5276421 0.5291613 0.5557579 :EIG00046: 0.5557579 0.5701002 0.6799380 0.7542187 0.7542187 :EIG00051: 0.7581659 0.7835968 0.8344579 0.8349449 0.8365591 :EIG00056: 0.8484432 0.8484432 0.8574207 0.8574207 0.8592569 :EIG00061: 0.8624959 0.8671658 0.8671658 0.8745326 0.8830855 :EIG00066: 0.8830855 0.9004920 0.9363283 0.9634465 0.9932054 :EIG00071: 1.0109924 1.0595206 1.0800983 1.0869700 1.0869700 :EIG00076: 1.1078492 1.1078492 1.1830995 1.2508750 1.2508750 :EIG00081: 1.2674930 1.3574053 1.4378189 1.4617426 1.4617426 :EIG00086: 1.5264585 1.5313437 1.5703407 1.5762717 1.5762717 :EIG00091: 1.6789003 1.6789003 1.6922632 1.7607758 1.8687912 :EIG00096: 1.9084375 1.9084375 1.9482610 1.9675575 1.9675575 :EIG00101: 1.9687482 1.9910311 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369589 0.421829 2.00000000 :BAN00039: 39 0.378306 0.439532 2.00000000 :BAN00040: 40 0.401632 0.441265 2.00000000 :BAN00041: 41 0.414018 0.458178 2.00000000 :BAN00042: 42 0.440503 0.494354 2.00000000 :BAN00043: 43 0.451283 0.527645 2.00000000 :BAN00044: 44 0.460373 0.546773 1.98156450 :BAN00045: 45 0.494358 0.557310 1.93401415 :BAN00046: 46 0.496421 0.557310 1.90547791 :BAN00047: 47 0.514567 0.657689 0.09559938 :BAN00048: 48 0.517816 0.681837 0.08334406 :BAN00049: 49 0.593359 0.754219 0.00000000 :BAN00050: 50 0.593826 0.754219 0.00000000 :BAN00051: 51 0.743742 0.835680 0.00000000 :BAN00052: 52 0.783597 0.837001 0.00000000 :BAN00053: 53 0.822419 0.842366 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2696 1.1718 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3810 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.866465 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837052 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210587 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498833 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831990180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243311203 Ry :2S 001: 2S -59.166924195 Ry :2PP001: 2P* -50.869195788 Ry :2P 001: 2P -49.951768123 Ry :3S 001: 3S -5.836345229 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.636 0.000 0.000 -582.636 :1S 002: 1S -860.072715467 Ry :2S 002: 2S -108.205080315 Ry :2PP002: 2P* -96.561642823 Ry :2P 002: 2P -93.874357464 Ry :3S 002: 3S -12.961927685 Ry :3PP002: 3P* -9.050886247 Ry :3P 002: 3P -8.681835291 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544965498 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.836 0.000 0.000 -763.836 :1S 004: 1S -2844.675345725 Ry :2S 004: 2S -451.659506764 Ry :2PP004: 2P* -425.873816655 Ry :2P 004: 2P -395.508463203 Ry :3S 004: 3S -95.664290711 Ry :3PP004: 3P* -84.798334672 Ry :3P 004: 3P -78.879845398 Ry :3DD004: 3D* -59.858017611 Ry :3D 004: 3D -58.591857657 Ry :4S 004: 4S -18.370143747 Ry :4PP004: 4P* -14.373334068 Ry :4P 004: 4P -13.115570887 Ry :4DD004: 4D* -6.567152342 Ry :4D 004: 4D -6.349037104 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864996 0.000000 14883.120752 14888.985747 :RTO002: 2 39.252256 0.000000 34991.570630 35030.822885 :RTO003: 3 15.200835 0.000000 304.050021 319.250855 :RTO004: 4 321.199033 0.000000 350518.815261 350840.014293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213263 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213418 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0006144 for atom 1 spin 1) 0.0002532 :BIG check (qbig,qrms,qtot) 0.205D-03 0.246D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10741 DISTAN 0.0002553 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004023 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0010 Expected 0.1048 Next 0.0544 All 0.9917 :INFO : Bounds 0.613D-01 0.200D+00 0.184D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.524 RED 1.001 PRED 0.105 NEXT 0.054 :INFO : DMIXM and Projections 0.613D-01 0.544D-01 :DIRP : |BROYD|= 0.521D-03 |PRATT|= 0.214D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.106D-02 ANGLE= 95.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262417 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.492 0.000 0.000 159.492 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.222 0.000 0.000 121.222 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.492 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.222 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.222000000 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 = 0.55094E+00 :EFG001: EFG = 0.82966 *10**21 V / m**2 V20 TOT/SRF= 0.71851 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41483 0.00000 0.00000 -0.41483 0.00000 0.00000 0.00000 -0.41483 0.00000 0.00000 -0.41483 0.00000 0.00000 0.00000 0.82966 0.00000 0.00000 0.82966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.83759 *10**21 V / m**2 V20 TOT/SRF= -1.59140 -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 0.91880 0.00000 0.00000 0.91880 0.00000 0.00000 0.00000 0.91880 0.00000 0.00000 0.91880 0.00000 0.00000 0.00000 -1.83759 0.00000 0.00000 -1.83759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08131 *10**21 V / m**2 V20 TOT/SRF= 0.93644 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 -0.54065 0.00000 0.00000 -0.54065 0.00000 0.00000 0.00000 1.08131 0.00000 0.00000 1.08131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90210E-01 :EFG004: EFG = 3.50717 *10**21 V / m**2 V20 TOT/SRF= 3.03730 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75359 0.00000 0.00000 -1.75359 0.00000 0.00000 0.00000 -1.75359 0.00000 0.00000 -1.75359 0.00000 0.00000 0.00000 3.50717 0.00000 0.00000 3.50717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.227 0.000 0.000 742.227 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 885.365 0.000 0.000 885.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214692E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214692E-02 :DEN : DENSITY INTEGRALS = -19163.448846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83429 v5,v5c,v5x -1.05144 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474962 -3.3474962 -3.3433928 -3.3433928 -3.3376350 :EIG00006: -3.3367635 -1.9687601 -1.9685178 -1.9679735 -1.9679735 :EIG00011: -1.9679162 -1.9679162 -1.9677670 -1.9677471 -1.9669460 :EIG00016: -1.9669003 -1.7310671 -1.7143984 -0.7939656 -0.6958565 :EIG00021: -0.5448548 -0.5448548 -0.5184678 -0.5097935 -0.5097935 :EIG00026: -0.4254235 -0.2544973 -0.1729671 0.2469931 0.2824288 :EIG00031: 0.2864774 0.3042548 0.3042548 0.3375537 0.3375537 :EIG00036: 0.3430454 0.3923456 0.4130912 0.4130912 0.4140078 :EIG00041: 0.4140078 0.4899700 0.5276311 0.5291665 0.5557589 :EIG00046: 0.5557589 0.5700897 0.6799336 0.7542196 0.7542196 :EIG00051: 0.7581698 0.7836001 0.8344510 0.8349470 0.8365567 :EIG00056: 0.8484475 0.8484475 0.8574230 0.8574230 0.8592618 :EIG00061: 0.8624973 0.8671685 0.8671685 0.8745335 0.8830901 :EIG00066: 0.8830901 0.9004941 0.9363308 0.9634453 0.9932073 :EIG00071: 1.0109938 1.0595201 1.0800956 1.0869664 1.0869664 :EIG00076: 1.1078474 1.1078474 1.1830958 1.2508714 1.2508714 :EIG00081: 1.2674923 1.3574036 1.4378158 1.4617397 1.4617397 :EIG00086: 1.5264569 1.5313392 1.5703419 1.5762717 1.5762717 :EIG00091: 1.6788960 1.6788960 1.6922587 1.7607761 1.8687906 :EIG00096: 1.9084376 1.9084376 1.9482625 1.9675546 1.9675546 :EIG00101: 1.9687459 1.9910274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369584 0.421817 2.00000000 :BAN00039: 39 0.378297 0.439533 2.00000000 :BAN00040: 40 0.401621 0.441267 2.00000000 :BAN00041: 41 0.414008 0.458172 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451283 0.527634 2.00000000 :BAN00044: 44 0.460367 0.546776 1.98155781 :BAN00045: 45 0.494352 0.557311 1.93401255 :BAN00046: 46 0.496420 0.557311 1.90546087 :BAN00047: 47 0.514560 0.657687 0.09560831 :BAN00048: 48 0.517815 0.681832 0.08336267 :BAN00049: 49 0.593356 0.754220 0.00000000 :BAN00050: 50 0.593823 0.754220 0.00000000 :BAN00051: 51 0.743744 0.835683 0.00000000 :BAN00052: 52 0.783600 0.837004 0.00000000 :BAN00053: 53 0.822422 0.842369 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.873001 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837397 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210404 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498689 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832468097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243315715 Ry :2S 001: 2S -59.166926562 Ry :2PP001: 2P* -50.869198490 Ry :2P 001: 2P -49.951770788 Ry :3S 001: 3S -5.836346808 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.659 0.000 0.000 -582.659 :1S 002: 1S -860.072730761 Ry :2S 002: 2S -108.205094997 Ry :2PP002: 2P* -96.561657693 Ry :2P 002: 2P -93.874372311 Ry :3S 002: 3S -12.961938659 Ry :3PP002: 3P* -9.050897198 Ry :3P 002: 3P -8.681846162 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544992015 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.071 0.000 0.000 -764.071 :1S 004: 1S -2844.675314385 Ry :2S 004: 2S -451.659480081 Ry :2PP004: 2P* -425.873788905 Ry :2P 004: 2P -395.508435826 Ry :3S 004: 3S -95.664273650 Ry :3PP004: 3P* -84.798317135 Ry :3P 004: 3P -78.879828350 Ry :3DD004: 3D* -59.857999229 Ry :3D 004: 3D -58.591839449 Ry :4S 004: 4S -18.370136490 Ry :4PP004: 4P* -14.373327045 Ry :4P 004: 4P -13.115564266 Ry :4DD004: 4D* -6.567146321 Ry :4D 004: 4D -6.349031204 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865003 0.000000 14883.120865 14888.985869 :RTO002: 2 39.252452 0.000000 34991.570607 35030.823059 :RTO003: 3 15.200894 0.000000 304.050029 319.250923 :RTO004: 4 321.198707 0.000000 350518.814594 350840.013301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262417 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966096 :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 = 0.0003407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0006233 for atom 1 spin 1) 0.0002700 :BIG check (qbig,qrms,qtot) 0.208D-03 0.253D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10706 DISTAN 0.0002367 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004051 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9681 Expected 0.0544 Next 0.0381 All 1.0039 :INFO : Bounds 0.611D-01 0.200D+00 0.262D+01 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 0.968 PRED 0.054 NEXT 0.038 :INFO : DMIXM and Projections 0.611D-01 0.381D-01 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.200D-03 ANGLE= 64.0 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.106D-02 ANGLE= 104.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262396 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480655 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.568 0.000 0.000 159.568 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 0.000 159.568 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 159.568000000 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 = 0.55094E+00 :EFG001: EFG = 0.82859 *10**21 V / m**2 V20 TOT/SRF= 0.71758 -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 -0.41429 0.00000 0.00000 -0.41429 0.00000 0.00000 0.00000 -0.41429 0.00000 0.00000 -0.41429 0.00000 0.00000 0.00000 0.82859 0.00000 0.00000 0.82859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.83945 *10**21 V / m**2 V20 TOT/SRF= -1.59301 -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 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 -1.83945 0.00000 0.00000 -1.83945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08186 *10**21 V / m**2 V20 TOT/SRF= 0.93692 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 1.08186 0.00000 0.00000 1.08186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90208E-01 :EFG004: EFG = 3.50811 *10**21 V / m**2 V20 TOT/SRF= 3.03811 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75405 0.00000 0.00000 -1.75405 0.00000 0.00000 0.00000 -1.75405 0.00000 0.00000 -1.75405 0.00000 0.00000 0.00000 3.50811 0.00000 0.00000 3.50811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.176 0.000 0.000 742.176 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 885.372 0.000 0.000 885.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654512E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214765E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214765E-02 :DEN : DENSITY INTEGRALS = -19163.448382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05144 -0.29111 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63483 v5,v5c,v5x 0.33451 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475007 -3.3475007 -3.3433973 -3.3433973 -3.3376356 :EIG00006: -3.3367641 -1.9687624 -1.9685201 -1.9679757 -1.9679757 :EIG00011: -1.9679184 -1.9679184 -1.9677693 -1.9677494 -1.9669481 :EIG00016: -1.9669024 -1.7310693 -1.7144006 -0.7939677 -0.6958586 :EIG00021: -0.5448570 -0.5448570 -0.5184700 -0.5097956 -0.5097956 :EIG00026: -0.4254255 -0.2544982 -0.1729681 0.2469908 0.2824277 :EIG00031: 0.2864749 0.3042530 0.3042530 0.3375531 0.3375531 :EIG00036: 0.3430435 0.3923422 0.4130906 0.4130906 0.4140061 :EIG00041: 0.4140061 0.4899695 0.5276271 0.5291656 0.5557579 :EIG00046: 0.5557579 0.5700856 0.6799320 0.7542184 0.7542184 :EIG00051: 0.7581685 0.7835988 0.8344486 0.8349449 0.8365557 :EIG00056: 0.8484457 0.8484457 0.8574209 0.8574209 0.8592601 :EIG00061: 0.8624952 0.8671665 0.8671665 0.8745311 0.8830885 :EIG00066: 0.8830885 0.9004922 0.9363293 0.9634432 0.9932063 :EIG00071: 1.0109919 1.0595193 1.0800945 1.0869650 1.0869650 :EIG00076: 1.1078460 1.1078460 1.1830941 1.2508698 1.2508698 :EIG00081: 1.2674913 1.3574027 1.4378146 1.4617382 1.4617382 :EIG00086: 1.5264562 1.5313364 1.5703423 1.5762714 1.5762714 :EIG00091: 1.6788941 1.6788941 1.6922580 1.7607750 1.8687902 :EIG00096: 1.9084371 1.9084371 1.9482613 1.9675533 1.9675533 :EIG00101: 1.9687445 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 0.369582 0.421814 2.00000000 :BAN00039: 39 0.378295 0.439532 2.00000000 :BAN00040: 40 0.401619 0.441266 2.00000000 :BAN00041: 41 0.414006 0.458170 2.00000000 :BAN00042: 42 0.440501 0.494361 2.00000000 :BAN00043: 43 0.451282 0.527630 2.00000000 :BAN00044: 44 0.460366 0.546775 1.98155582 :BAN00045: 45 0.494349 0.557310 1.93401029 :BAN00046: 46 0.496418 0.557310 1.90545457 :BAN00047: 47 0.514558 0.657686 0.09560857 :BAN00048: 48 0.517813 0.681830 0.08336409 :BAN00049: 49 0.593353 0.754218 0.00000000 :BAN00050: 50 0.593820 0.754218 0.00000000 :BAN00051: 51 0.743742 0.835681 0.00000000 :BAN00052: 52 0.783599 0.837002 0.00000000 :BAN00053: 53 0.822420 0.842367 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874140 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837377 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210365 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498533 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832654708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243327088 Ry :2S 001: 2S -59.166935748 Ry :2PP001: 2P* -50.869208052 Ry :2P 001: 2P -49.951780313 Ry :3S 001: 3S -5.836350338 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.621 0.000 0.000 -582.621 :1S 002: 1S -860.072733575 Ry :2S 002: 2S -108.205097841 Ry :2PP002: 2P* -96.561660552 Ry :2P 002: 2P -93.874375168 Ry :3S 002: 3S -12.961940882 Ry :3PP002: 3P* -9.050899417 Ry :3P 002: 3P -8.681848363 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544992377 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.062 0.000 0.000 -764.062 :1S 004: 1S -2844.675311458 Ry :2S 004: 2S -451.659477824 Ry :2PP004: 2P* -425.873786483 Ry :2P 004: 2P -395.508433460 Ry :3S 004: 3S -95.664273007 Ry :3PP004: 3P* -84.798316411 Ry :3P 004: 3P -78.879827712 Ry :3DD004: 3D* -59.857998356 Ry :3D 004: 3D -58.591838606 Ry :4S 004: 4S -18.370137723 Ry :4PP004: 4P* -14.373328321 Ry :4P 004: 4P -13.115565618 Ry :4DD004: 4D* -6.567147781 Ry :4D 004: 4D -6.349032686 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864989 0.000000 14883.121007 14888.985996 :RTO002: 2 39.252484 0.000000 34991.570600 35030.823084 :RTO003: 3 15.200889 0.000000 304.050027 319.250916 :RTO004: 4 321.198701 0.000000 350518.814634 350840.013335 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213662 :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= 12.4251236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262396 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000349 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000785 :DIS : CHARGE DISTANCE ( 0.0006496 for atom 1 spin 1) 0.0002761 :BIG check (qbig,qrms,qtot) 0.217D-03 0.261D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10684 DISTAN 0.0002305 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004088 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.9915 Expected 0.0381 Next 0.0278 All 1.0078 :INFO : Bounds 0.606D-01 0.200D+00 0.360D+01 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 3.618 RED 0.991 PRED 0.038 NEXT 0.028 :INFO : DMIXM and Projections 0.606D-01 0.278D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.196D-03 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.324D-03 |PRATT|= 0.106D-02 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213412 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.555 0.000 0.000 159.555 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.310 0.000 0.000 121.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.555 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.310000000 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 = 0.55095E+00 :EFG001: EFG = 0.82805 *10**21 V / m**2 V20 TOT/SRF= 0.71711 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41402 0.00000 0.00000 -0.41402 0.00000 0.00000 0.00000 -0.41402 0.00000 0.00000 -0.41402 0.00000 0.00000 0.00000 0.82805 0.00000 0.00000 0.82805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84050 *10**21 V / m**2 V20 TOT/SRF= -1.59392 -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 0.92025 0.00000 0.00000 0.92025 0.00000 0.00000 0.00000 0.92025 0.00000 0.00000 0.92025 0.00000 0.00000 0.00000 -1.84050 0.00000 0.00000 -1.84050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08213 *10**21 V / m**2 V20 TOT/SRF= 0.93715 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54106 0.00000 0.00000 -0.54106 0.00000 0.00000 0.00000 -0.54106 0.00000 0.00000 -0.54106 0.00000 0.00000 0.00000 1.08213 0.00000 0.00000 1.08213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50884 *10**21 V / m**2 V20 TOT/SRF= 3.03875 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75442 0.00000 0.00000 -1.75442 0.00000 0.00000 0.00000 -1.75442 0.00000 0.00000 -1.75442 0.00000 0.00000 0.00000 3.50884 0.00000 0.00000 3.50884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.064 0.000 0.000 742.064 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 885.262 0.000 0.000 885.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654483E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214823E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214823E-02 :DEN : DENSITY INTEGRALS = -19163.447559 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475023 -3.3475023 -3.3433990 -3.3433990 -3.3376359 :EIG00006: -3.3367645 -1.9687643 -1.9685219 -1.9679773 -1.9679773 :EIG00011: -1.9679200 -1.9679200 -1.9677711 -1.9677512 -1.9669496 :EIG00016: -1.9669039 -1.7310730 -1.7144044 -0.7939677 -0.6958569 :EIG00021: -0.5448606 -0.5448606 -0.5184732 -0.5097994 -0.5097994 :EIG00026: -0.4254271 -0.2544976 -0.1729687 0.2469904 0.2824275 :EIG00031: 0.2864747 0.3042532 0.3042532 0.3375535 0.3375535 :EIG00036: 0.3430441 0.3923423 0.4130911 0.4130911 0.4140072 :EIG00041: 0.4140072 0.4899696 0.5276267 0.5291648 0.5557582 :EIG00046: 0.5557582 0.5700844 0.6799308 0.7542170 0.7542170 :EIG00051: 0.7581657 0.7835957 0.8344483 0.8349410 0.8365550 :EIG00056: 0.8484414 0.8484414 0.8574167 0.8574167 0.8592558 :EIG00061: 0.8624915 0.8671623 0.8671623 0.8745271 0.8830842 :EIG00066: 0.8830842 0.9004885 0.9363264 0.9634402 0.9932042 :EIG00071: 1.0109882 1.0595191 1.0800932 1.0869642 1.0869642 :EIG00076: 1.1078447 1.1078447 1.1830926 1.2508687 1.2508687 :EIG00081: 1.2674905 1.3574021 1.4378134 1.4617368 1.4617368 :EIG00086: 1.5264559 1.5313337 1.5703425 1.5762715 1.5762715 :EIG00091: 1.6788924 1.6788924 1.6922598 1.7607734 1.8687903 :EIG00096: 1.9084366 1.9084366 1.9482590 1.9675521 1.9675521 :EIG00101: 1.9687431 1.9910236 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369582 0.421815 2.00000000 :BAN00039: 39 0.378295 0.439532 2.00000000 :BAN00040: 40 0.401620 0.441267 2.00000000 :BAN00041: 41 0.414007 0.458170 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451282 0.527629 2.00000000 :BAN00044: 44 0.460366 0.546775 1.98155465 :BAN00045: 45 0.494349 0.557310 1.93400600 :BAN00046: 46 0.496418 0.557310 1.90545051 :BAN00047: 47 0.514557 0.657685 0.09560768 :BAN00048: 48 0.517813 0.681829 0.08336352 :BAN00049: 49 0.593352 0.754217 0.00000000 :BAN00050: 50 0.593820 0.754217 0.00000000 :BAN00051: 51 0.743741 0.835677 0.00000000 :BAN00052: 52 0.783596 0.836998 0.00000000 :BAN00053: 53 0.822417 0.842363 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874559 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837390 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210367 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498337 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832743583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243335474 Ry :2S 001: 2S -59.166943347 Ry :2PP001: 2P* -50.869215857 Ry :2P 001: 2P -49.951788097 Ry :3S 001: 3S -5.836351946 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.563 0.000 0.000 -582.563 :1S 002: 1S -860.072734893 Ry :2S 002: 2S -108.205099125 Ry :2PP002: 2P* -96.561661824 Ry :2P 002: 2P -93.874376441 Ry :3S 002: 3S -12.961942578 Ry :3PP002: 3P* -9.050901112 Ry :3P 002: 3P -8.681850062 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544984295 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.956 0.000 0.000 -763.956 :1S 004: 1S -2844.675320019 Ry :2S 004: 2S -451.659485456 Ry :2PP004: 2P* -425.873794309 Ry :2P 004: 2P -395.508441217 Ry :3S 004: 3S -95.664279062 Ry :3PP004: 3P* -84.798322544 Ry :3P 004: 3P -78.879833769 Ry :3DD004: 3D* -59.858004616 Ry :3D 004: 3D -58.591844839 Ry :4S 004: 4S -18.370142488 Ry :4PP004: 4P* -14.373333055 Ry :4P 004: 4P -13.115570299 Ry :4DD004: 4D* -6.567152373 Ry :4D 004: 4D -6.349037262 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864953 0.000000 14883.121122 14888.986075 :RTO002: 2 39.252503 0.000000 34991.570606 35030.823109 :RTO003: 3 15.200862 0.000000 304.050021 319.250883 :RTO004: 4 321.198815 0.000000 350518.815002 350840.013817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :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= 12.4251070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213412 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000151 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000720 :DIS : CHARGE DISTANCE ( 0.0006766 for atom 1 spin 1) 0.0002779 :BIG check (qbig,qrms,qtot) 0.226D-03 0.270D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10665 DISTAN 0.0002308 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004161 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0098 Expected 0.0278 Next 0.0270 All 1.0172 :INFO : Bounds 0.596D-01 0.200D+00 0.370D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 1.010 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.596D-01 0.270D-01 :DIRP : |BROYD|= 0.396D-04 |PRATT|= 0.196D-03 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.106D-02 ANGLE= 160.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213423 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.501 0.000 0.000 159.501 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.306 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.501 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.306000000 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 = 0.55095E+00 :EFG001: EFG = 0.82811 *10**21 V / m**2 V20 TOT/SRF= 0.71716 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41405 0.00000 0.00000 -0.41405 0.00000 0.00000 0.00000 -0.41405 0.00000 0.00000 -0.41405 0.00000 0.00000 0.00000 0.82811 0.00000 0.00000 0.82811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84062 *10**21 V / m**2 V20 TOT/SRF= -1.59402 -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 0.92031 0.00000 0.00000 0.92031 0.00000 0.00000 0.00000 0.92031 0.00000 0.00000 0.92031 0.00000 0.00000 0.00000 -1.84062 0.00000 0.00000 -1.84062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08217 *10**21 V / m**2 V20 TOT/SRF= 0.93718 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 1.08217 0.00000 0.00000 1.08217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50893 *10**21 V / m**2 V20 TOT/SRF= 3.03883 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75447 0.00000 0.00000 -1.75447 0.00000 0.00000 0.00000 -1.75447 0.00000 0.00000 -1.75447 0.00000 0.00000 0.00000 3.50893 0.00000 0.00000 3.50893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.050 0.000 0.000 742.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.231 0.000 0.000 885.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654478E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654478E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214834E-02 :DEN : DENSITY INTEGRALS = -19163.447263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475026 -3.3475026 -3.3433993 -3.3433993 -3.3376365 :EIG00006: -3.3367650 -1.9687654 -1.9685230 -1.9679783 -1.9679783 :EIG00011: -1.9679210 -1.9679210 -1.9677722 -1.9677523 -1.9669506 :EIG00016: -1.9669050 -1.7310737 -1.7144051 -0.7939679 -0.6958570 :EIG00021: -0.5448613 -0.5448613 -0.5184738 -0.5098002 -0.5098002 :EIG00026: -0.4254275 -0.2544977 -0.1729691 0.2469902 0.2824273 :EIG00031: 0.2864744 0.3042530 0.3042530 0.3375534 0.3375534 :EIG00036: 0.3430443 0.3923424 0.4130910 0.4130910 0.4140071 :EIG00041: 0.4140071 0.4899693 0.5276269 0.5291644 0.5557582 :EIG00046: 0.5557582 0.5700842 0.6799304 0.7542164 0.7542164 :EIG00051: 0.7581649 0.7835949 0.8344484 0.8349402 0.8365548 :EIG00056: 0.8484405 0.8484405 0.8574159 0.8574159 0.8592548 :EIG00061: 0.8624907 0.8671614 0.8671614 0.8745262 0.8830833 :EIG00066: 0.8830833 0.9004877 0.9363257 0.9634396 0.9932036 :EIG00071: 1.0109874 1.0595190 1.0800928 1.0869639 1.0869639 :EIG00076: 1.1078443 1.1078443 1.1830922 1.2508683 1.2508683 :EIG00081: 1.2674901 1.3574020 1.4378130 1.4617364 1.4617364 :EIG00086: 1.5264557 1.5313330 1.5703423 1.5762715 1.5762715 :EIG00091: 1.6788918 1.6788918 1.6922603 1.7607729 1.8687903 :EIG00096: 1.9084364 1.9084364 1.9482584 1.9675516 1.9675516 :EIG00101: 1.9687428 1.9910231 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369582 0.421815 2.00000000 :BAN00039: 39 0.378295 0.439532 2.00000000 :BAN00040: 40 0.401620 0.441267 2.00000000 :BAN00041: 41 0.414007 0.458170 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451281 0.527630 2.00000000 :BAN00044: 44 0.460365 0.546774 1.98155539 :BAN00045: 45 0.494349 0.557310 1.93400651 :BAN00046: 46 0.496418 0.557310 1.90545268 :BAN00047: 47 0.514557 0.657684 0.09560811 :BAN00048: 48 0.517813 0.681829 0.08336364 :BAN00049: 49 0.593352 0.754216 0.00000000 :BAN00050: 50 0.593819 0.754216 0.00000000 :BAN00051: 51 0.743740 0.835676 0.00000000 :BAN00052: 52 0.783595 0.836997 0.00000000 :BAN00053: 53 0.822416 0.842362 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874482 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837394 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210369 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498287 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832787078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243336897 Ry :2S 001: 2S -59.166945037 Ry :2PP001: 2P* -50.869217536 Ry :2P 001: 2P -49.951789777 Ry :3S 001: 3S -5.836352445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.559 0.000 0.000 -582.559 :1S 002: 1S -860.072736014 Ry :2S 002: 2S -108.205100132 Ry :2PP002: 2P* -96.561662841 Ry :2P 002: 2P -93.874377457 Ry :3S 002: 3S -12.961943678 Ry :3PP002: 3P* -9.050902210 Ry :3P 002: 3P -8.681851161 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544983876 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.926 0.000 0.000 -763.926 :1S 004: 1S -2844.675323528 Ry :2S 004: 2S -451.659488457 Ry :2PP004: 2P* -425.873797419 Ry :2P 004: 2P -395.508444289 Ry :3S 004: 3S -95.664281133 Ry :3PP004: 3P* -84.798324660 Ry :3P 004: 3P -78.879835839 Ry :3DD004: 3D* -59.858006810 Ry :3D 004: 3D -58.591847017 Ry :4S 004: 4S -18.370143698 Ry :4PP004: 4P* -14.373334245 Ry :4P 004: 4P -13.115571454 Ry :4DD004: 4D* -6.567153475 Ry :4D 004: 4D -6.349038353 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864943 0.000000 14883.121140 14888.986083 :RTO002: 2 39.252517 0.000000 34991.570613 35030.823130 :RTO003: 3 15.200859 0.000000 304.050021 319.250880 :RTO004: 4 321.198833 0.000000 350518.815167 350840.013999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213423 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000719 :DIS : CHARGE DISTANCE ( 0.0006840 for atom 1 spin 1) 0.0002801 :BIG check (qbig,qrms,qtot) 0.228D-03 0.273D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10661 DISTAN 0.0002323 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004196 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 1.0073 Expected 0.0270 Next 0.0269 All 1.0083 :INFO : Bounds 0.591D-01 0.200D+00 0.371D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 1.007 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.591D-01 0.269D-01 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.198D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.106D-02 ANGLE= 15.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.491 0.000 0.000 159.491 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.305 0.000 0.000 121.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.491 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.305000000 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 = 0.55095E+00 :EFG001: EFG = 0.82797 *10**21 V / m**2 V20 TOT/SRF= 0.71704 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41398 0.00000 0.00000 -0.41398 0.00000 0.00000 0.00000 -0.41398 0.00000 0.00000 -0.41398 0.00000 0.00000 0.00000 0.82797 0.00000 0.00000 0.82797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84075 *10**21 V / m**2 V20 TOT/SRF= -1.59414 -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 0.92038 0.00000 0.00000 0.92038 0.00000 0.00000 0.00000 0.92038 0.00000 0.00000 0.92038 0.00000 0.00000 0.00000 -1.84075 0.00000 0.00000 -1.84075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08216 *10**21 V / m**2 V20 TOT/SRF= 0.93717 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 1.08216 0.00000 0.00000 1.08216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50895 *10**21 V / m**2 V20 TOT/SRF= 3.03884 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75448 0.00000 0.00000 -1.75448 0.00000 0.00000 0.00000 -1.75448 0.00000 0.00000 -1.75448 0.00000 0.00000 0.00000 3.50895 0.00000 0.00000 3.50895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.043 0.000 0.000 742.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.254 0.000 0.000 885.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214830E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214830E-02 :DEN : DENSITY INTEGRALS = -19163.447530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475020 -3.3475020 -3.3433986 -3.3433986 -3.3376355 :EIG00006: -3.3367640 -1.9687638 -1.9685215 -1.9679768 -1.9679768 :EIG00011: -1.9679195 -1.9679195 -1.9677707 -1.9677508 -1.9669491 :EIG00016: -1.9669034 -1.7310737 -1.7144050 -0.7939676 -0.6958565 :EIG00021: -0.5448611 -0.5448611 -0.5184738 -0.5098000 -0.5098000 :EIG00026: -0.4254273 -0.2544973 -0.1729684 0.2469906 0.2824277 :EIG00031: 0.2864749 0.3042534 0.3042534 0.3375539 0.3375539 :EIG00036: 0.3430444 0.3923427 0.4130915 0.4130915 0.4140076 :EIG00041: 0.4140076 0.4899699 0.5276271 0.5291651 0.5557586 :EIG00046: 0.5557586 0.5700848 0.6799309 0.7542172 0.7542172 :EIG00051: 0.7581654 0.7835952 0.8344484 0.8349404 0.8365550 :EIG00056: 0.8484408 0.8484408 0.8574161 0.8574161 0.8592551 :EIG00061: 0.8624909 0.8671615 0.8671615 0.8745264 0.8830836 :EIG00066: 0.8830836 0.9004880 0.9363260 0.9634398 0.9932039 :EIG00071: 1.0109877 1.0595191 1.0800932 1.0869641 1.0869641 :EIG00076: 1.1078445 1.1078445 1.1830926 1.2508687 1.2508687 :EIG00081: 1.2674905 1.3574021 1.4378135 1.4617367 1.4617367 :EIG00086: 1.5264561 1.5313334 1.5703426 1.5762716 1.5762716 :EIG00091: 1.6788923 1.6788923 1.6922600 1.7607733 1.8687903 :EIG00096: 1.9084365 1.9084365 1.9482588 1.9675521 1.9675521 :EIG00101: 1.9687429 1.9910235 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369582 0.421815 2.00000000 :BAN00039: 39 0.378296 0.439532 2.00000000 :BAN00040: 40 0.401620 0.441268 2.00000000 :BAN00041: 41 0.414008 0.458170 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451282 0.527630 2.00000000 :BAN00044: 44 0.460366 0.546775 1.98155662 :BAN00045: 45 0.494350 0.557310 1.93400953 :BAN00046: 46 0.496418 0.557310 1.90545671 :BAN00047: 47 0.514558 0.657685 0.09561090 :BAN00048: 48 0.517813 0.681829 0.08336624 :BAN00049: 49 0.593353 0.754217 0.00000000 :BAN00050: 50 0.593820 0.754217 0.00000000 :BAN00051: 51 0.743741 0.835676 0.00000000 :BAN00052: 52 0.783595 0.836998 0.00000000 :BAN00053: 53 0.822416 0.842362 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874604 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837393 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210367 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498318 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832725943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243336142 Ry :2S 001: 2S -59.166943601 Ry :2PP001: 2P* -50.869216171 Ry :2P 001: 2P -49.951788406 Ry :3S 001: 3S -5.836351592 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.549 0.000 0.000 -582.549 :1S 002: 1S -860.072734319 Ry :2S 002: 2S -108.205098625 Ry :2PP002: 2P* -96.561661314 Ry :2P 002: 2P -93.874375932 Ry :3S 002: 3S -12.961942119 Ry :3PP002: 3P* -9.050900653 Ry :3P 002: 3P -8.681849603 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982574 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.947 0.000 0.000 -763.947 :1S 004: 1S -2844.675320657 Ry :2S 004: 2S -451.659486107 Ry :2PP004: 2P* -425.873794956 Ry :2P 004: 2P -395.508441866 Ry :3S 004: 3S -95.664279757 Ry :3PP004: 3P* -84.798323237 Ry :3P 004: 3P -78.879834465 Ry :3DD004: 3D* -59.858005304 Ry :3D 004: 3D -58.591845528 Ry :4S 004: 4S -18.370143234 Ry :4PP004: 4P* -14.373333801 Ry :4P 004: 4P -13.115571045 Ry :4DD004: 4D* -6.567153116 Ry :4D 004: 4D -6.349038004 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864950 0.000000 14883.121137 14888.986088 :RTO002: 2 39.252496 0.000000 34991.570606 35030.823102 :RTO003: 3 15.200857 0.000000 304.050020 319.250877 :RTO004: 4 321.198842 0.000000 350518.815007 350840.013849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0006768 for atom 1 spin 1) 0.0002764 :BIG check (qbig,qrms,qtot) 0.226D-03 0.270D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10663 DISTAN 0.0002300 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004152 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.9899 Expected 0.0269 Next 0.0273 All 0.9896 :INFO : Bounds 0.597D-01 0.200D+00 0.366D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 3.781 RED 0.990 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.597D-01 0.273D-01 :DIRP : |BROYD|= 0.532D-05 |PRATT|= 0.201D-03 ANGLE= 142.4 DEGREES :DIRB : |BROYD|= 0.282D-04 |PRATT|= 0.106D-02 ANGLE= 164.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213422 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.494 0.000 0.000 159.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.307 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.307000000 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 = 0.55095E+00 :EFG001: EFG = 0.82798 *10**21 V / m**2 V20 TOT/SRF= 0.71705 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41399 0.00000 0.00000 -0.41399 0.00000 0.00000 0.00000 -0.41399 0.00000 0.00000 -0.41399 0.00000 0.00000 0.00000 0.82798 0.00000 0.00000 0.82798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84071 *10**21 V / m**2 V20 TOT/SRF= -1.59410 -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 0.92036 0.00000 0.00000 0.92036 0.00000 0.00000 0.00000 0.92036 0.00000 0.00000 0.92036 0.00000 0.00000 0.00000 -1.84071 0.00000 0.00000 -1.84071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08216 *10**21 V / m**2 V20 TOT/SRF= 0.93718 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 -0.54108 0.00000 0.00000 -0.54108 0.00000 0.00000 0.00000 1.08216 0.00000 0.00000 1.08216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50896 *10**21 V / m**2 V20 TOT/SRF= 3.03884 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75448 0.00000 0.00000 -1.75448 0.00000 0.00000 0.00000 -1.75448 0.00000 0.00000 -1.75448 0.00000 0.00000 0.00000 3.50896 0.00000 0.00000 3.50896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.044 0.000 0.000 742.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.251 0.000 0.000 885.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214831E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214831E-02 :DEN : DENSITY INTEGRALS = -19163.447510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475021 -3.3475021 -3.3433988 -3.3433988 -3.3376357 :EIG00006: -3.3367642 -1.9687641 -1.9685217 -1.9679770 -1.9679770 :EIG00011: -1.9679197 -1.9679197 -1.9677709 -1.9677510 -1.9669493 :EIG00016: -1.9669037 -1.7310736 -1.7144050 -0.7939676 -0.6958564 :EIG00021: -0.5448611 -0.5448611 -0.5184738 -0.5098000 -0.5098000 :EIG00026: -0.4254273 -0.2544974 -0.1729685 0.2469905 0.2824276 :EIG00031: 0.2864749 0.3042534 0.3042534 0.3375538 0.3375538 :EIG00036: 0.3430444 0.3923426 0.4130914 0.4130914 0.4140076 :EIG00041: 0.4140076 0.4899698 0.5276270 0.5291650 0.5557585 :EIG00046: 0.5557585 0.5700847 0.6799308 0.7542171 0.7542171 :EIG00051: 0.7581654 0.7835952 0.8344484 0.8349404 0.8365550 :EIG00056: 0.8484408 0.8484408 0.8574161 0.8574161 0.8592551 :EIG00061: 0.8624909 0.8671616 0.8671616 0.8745264 0.8830836 :EIG00066: 0.8830836 0.9004880 0.9363260 0.9634398 0.9932039 :EIG00071: 1.0109877 1.0595191 1.0800932 1.0869641 1.0869641 :EIG00076: 1.1078445 1.1078445 1.1830925 1.2508687 1.2508687 :EIG00081: 1.2674904 1.3574021 1.4378134 1.4617367 1.4617367 :EIG00086: 1.5264561 1.5313333 1.5703426 1.5762716 1.5762716 :EIG00091: 1.6788923 1.6788923 1.6922600 1.7607732 1.8687903 :EIG00096: 1.9084365 1.9084365 1.9482587 1.9675520 1.9675520 :EIG00101: 1.9687429 1.9910234 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369582 0.421815 2.00000000 :BAN00039: 39 0.378296 0.439532 2.00000000 :BAN00040: 40 0.401620 0.441268 2.00000000 :BAN00041: 41 0.414008 0.458170 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451282 0.527630 2.00000000 :BAN00044: 44 0.460366 0.546775 1.98155666 :BAN00045: 45 0.494350 0.557310 1.93400956 :BAN00046: 46 0.496418 0.557310 1.90545681 :BAN00047: 47 0.514558 0.657685 0.09561083 :BAN00048: 48 0.517813 0.681829 0.08336614 :BAN00049: 49 0.593353 0.754217 0.00000000 :BAN00050: 50 0.593820 0.754217 0.00000000 :BAN00051: 51 0.743741 0.835676 0.00000000 :BAN00052: 52 0.783595 0.836998 0.00000000 :BAN00053: 53 0.822416 0.842362 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874599 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837396 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210367 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498313 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832734009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243336269 Ry :2S 001: 2S -59.166943829 Ry :2PP001: 2P* -50.869216389 Ry :2P 001: 2P -49.951788624 Ry :3S 001: 3S -5.836351747 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.550 0.000 0.000 -582.550 :1S 002: 1S -860.072734533 Ry :2S 002: 2S -108.205098821 Ry :2PP002: 2P* -96.561661512 Ry :2P 002: 2P -93.874376130 Ry :3S 002: 3S -12.961942342 Ry :3PP002: 3P* -9.050900877 Ry :3P 002: 3P -8.681849828 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982567 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.944 0.000 0.000 -763.944 :1S 004: 1S -2844.675320728 Ry :2S 004: 2S -451.659486153 Ry :2PP004: 2P* -425.873795008 Ry :2P 004: 2P -395.508441915 Ry :3S 004: 3S -95.664279759 Ry :3PP004: 3P* -84.798323240 Ry :3P 004: 3P -78.879834466 Ry :3DD004: 3D* -59.858005312 Ry :3D 004: 3D -58.591845535 Ry :4S 004: 4S -18.370143202 Ry :4PP004: 4P* -14.373333768 Ry :4P 004: 4P -13.115571012 Ry :4DD004: 4D* -6.567153083 Ry :4D 004: 4D -6.349037971 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864950 0.000000 14883.121137 14888.986086 :RTO002: 2 39.252500 0.000000 34991.570604 35030.823104 :RTO003: 3 15.200857 0.000000 304.050020 319.250877 :RTO004: 4 321.198840 0.000000 350518.815021 350840.013861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266156 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :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= 12.4251043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213422 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0006780 for atom 1 spin 1) 0.0002769 :BIG check (qbig,qrms,qtot) 0.226D-03 0.271D-03 0.277D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10663 DISTAN 0.0002303 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004159 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0016 Expected 0.0273 Next 0.0268 All 1.0017 :INFO : Bounds 0.596D-01 0.200D+00 0.374D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 1.002 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.596D-01 0.268D-01 :DIRP : |BROYD|= 0.900D-05 |PRATT|= 0.204D-03 ANGLE= 125.5 DEGREES :DIRB : |BROYD|= 0.418D-04 |PRATT|= 0.106D-02 ANGLE= 151.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.494 0.000 0.000 159.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.307 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.307000000 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 = 0.55095E+00 :EFG001: EFG = 0.82789 *10**21 V / m**2 V20 TOT/SRF= 0.71697 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41394 0.00000 0.00000 -0.41394 0.00000 0.00000 0.00000 -0.41394 0.00000 0.00000 -0.41394 0.00000 0.00000 0.00000 0.82789 0.00000 0.00000 0.82789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.84051 *10**21 V / m**2 V20 TOT/SRF= -1.59393 -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 0.92025 0.00000 0.00000 0.92025 0.00000 0.00000 0.00000 0.92025 0.00000 0.00000 0.92025 0.00000 0.00000 0.00000 -1.84051 0.00000 0.00000 -1.84051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08217 *10**21 V / m**2 V20 TOT/SRF= 0.93719 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54109 0.00000 0.00000 -0.54109 0.00000 0.00000 0.00000 -0.54109 0.00000 0.00000 -0.54109 0.00000 0.00000 0.00000 1.08217 0.00000 0.00000 1.08217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50902 *10**21 V / m**2 V20 TOT/SRF= 3.03890 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75451 0.00000 0.00000 -1.75451 0.00000 0.00000 0.00000 -1.75451 0.00000 0.00000 -1.75451 0.00000 0.00000 0.00000 3.50902 0.00000 0.00000 3.50902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.046 0.000 0.000 742.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.245 0.000 0.000 885.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214832E-02 :DEN : DENSITY INTEGRALS = -19163.447551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05143 -0.29110 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96933 -0.63483 v5,v5c,v5x 0.33450 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475022 -3.3475022 -3.3433989 -3.3433989 -3.3376355 :EIG00006: -3.3367640 -1.9687641 -1.9685217 -1.9679771 -1.9679771 :EIG00011: -1.9679198 -1.9679198 -1.9677709 -1.9677510 -1.9669495 :EIG00016: -1.9669038 -1.7310735 -1.7144049 -0.7939674 -0.6958563 :EIG00021: -0.5448610 -0.5448610 -0.5184737 -0.5097998 -0.5097998 :EIG00026: -0.4254272 -0.2544974 -0.1729686 0.2469906 0.2824276 :EIG00031: 0.2864750 0.3042535 0.3042535 0.3375539 0.3375539 :EIG00036: 0.3430443 0.3923424 0.4130914 0.4130914 0.4140077 :EIG00041: 0.4140077 0.4899700 0.5276269 0.5291651 0.5557585 :EIG00046: 0.5557585 0.5700845 0.6799308 0.7542171 0.7542171 :EIG00051: 0.7581655 0.7835954 0.8344484 0.8349405 0.8365550 :EIG00056: 0.8484409 0.8484409 0.8574162 0.8574162 0.8592553 :EIG00061: 0.8624910 0.8671617 0.8671617 0.8745266 0.8830838 :EIG00066: 0.8830838 0.9004881 0.9363261 0.9634399 0.9932041 :EIG00071: 1.0109878 1.0595192 1.0800932 1.0869641 1.0869641 :EIG00076: 1.1078446 1.1078446 1.1830926 1.2508687 1.2508687 :EIG00081: 1.2674906 1.3574022 1.4378134 1.4617367 1.4617367 :EIG00086: 1.5264561 1.5313334 1.5703427 1.5762717 1.5762717 :EIG00091: 1.6788923 1.6788923 1.6922601 1.7607733 1.8687904 :EIG00096: 1.9084366 1.9084366 1.9482589 1.9675521 1.9675521 :EIG00101: 1.9687430 1.9910235 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369582 0.421816 2.00000000 :BAN00039: 39 0.378296 0.439532 2.00000000 :BAN00040: 40 0.401620 0.441268 2.00000000 :BAN00041: 41 0.414008 0.458170 2.00000000 :BAN00042: 42 0.440502 0.494361 2.00000000 :BAN00043: 43 0.451282 0.527630 2.00000000 :BAN00044: 44 0.460366 0.546775 1.98155657 :BAN00045: 45 0.494349 0.557310 1.93400965 :BAN00046: 46 0.496418 0.557310 1.90545660 :BAN00047: 47 0.514558 0.657685 0.09561087 :BAN00048: 48 0.517813 0.681829 0.08336630 :BAN00049: 49 0.593353 0.754217 0.00000000 :BAN00050: 50 0.593820 0.754217 0.00000000 :BAN00051: 51 0.743741 0.835676 0.00000000 :BAN00052: 52 0.783595 0.836998 0.00000000 :BAN00053: 53 0.822416 0.842362 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2970 1.2697 1.1718 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1203 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.874695 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.837409 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210366 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3641 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498317 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832732428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243336176 Ry :2S 001: 2S -59.166943801 Ry :2PP001: 2P* -50.869216353 Ry :2P 001: 2P -49.951788589 Ry :3S 001: 3S -5.836351778 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.552 0.000 0.000 -582.552 :1S 002: 1S -860.072734441 Ry :2S 002: 2S -108.205098757 Ry :2PP002: 2P* -96.561661441 Ry :2P 002: 2P -93.874376060 Ry :3S 002: 3S -12.961942415 Ry :3PP002: 3P* -9.050900951 Ry :3P 002: 3P -8.681849905 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982191 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.939 0.000 0.000 -763.939 :1S 004: 1S -2844.675319979 Ry :2S 004: 2S -451.659485513 Ry :2PP004: 2P* -425.873794345 Ry :2P 004: 2P -395.508441260 Ry :3S 004: 3S -95.664279323 Ry :3PP004: 3P* -84.798322794 Ry :3P 004: 3P -78.879834030 Ry :3DD004: 3D* -59.858004848 Ry :3D 004: 3D -58.591845075 Ry :4S 004: 4S -18.370142973 Ry :4PP004: 4P* -14.373333544 Ry :4P 004: 4P -13.115570796 Ry :4DD004: 4D* -6.567152879 Ry :4D 004: 4D -6.349037769 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864950 0.000000 14883.121125 14888.986075 :RTO002: 2 39.252504 0.000000 34991.570579 35030.823083 :RTO003: 3 15.200856 0.000000 304.050019 319.250876 :RTO004: 4 321.198839 0.000000 350518.815062 350840.013901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003487 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0006781 for atom 1 spin 1) 0.0002770 :BIG check (qbig,qrms,qtot) 0.226D-03 0.271D-03 0.277D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10663 DISTAN 0.0002307 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004168 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0019 Expected 0.0268 Next 0.1265 All 1.0021 :INFO : Bounds 0.595D-01 0.200D+00 0.790D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 1.002 PRED 0.027 NEXT 0.127 :INFO : DMIXM and Projections 0.595D-01 0.127D+00 :DIRP : |BROYD|= 0.354D-02 |PRATT|= 0.231D-03 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.163D-01 |PRATT|= 0.107D-02 ANGLE= 14.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431572 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213170 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.494 0.000 0.000 159.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.306 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.306000000 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 = 0.55088E+00 :EFG001: EFG = 0.81632 *10**21 V / m**2 V20 TOT/SRF= 0.70695 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40816 0.00000 0.00000 -0.40816 0.00000 0.00000 0.00000 -0.40816 0.00000 0.00000 -0.40816 0.00000 0.00000 0.00000 0.81632 0.00000 0.00000 0.81632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.87071 *10**21 V / m**2 V20 TOT/SRF= -1.62008 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93536 0.00000 0.00000 0.93536 0.00000 0.00000 0.00000 0.93536 0.00000 0.00000 0.93536 0.00000 0.00000 0.00000 -1.87071 0.00000 0.00000 -1.87071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08108 *10**21 V / m**2 V20 TOT/SRF= 0.93625 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 1.08108 0.00000 0.00000 1.08108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90203E-01 :EFG004: EFG = 3.51289 *10**21 V / m**2 V20 TOT/SRF= 3.04226 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75645 0.00000 0.00000 -1.75645 0.00000 0.00000 0.00000 -1.75645 0.00000 0.00000 -1.75645 0.00000 0.00000 0.00000 3.51289 0.00000 0.00000 3.51289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.511 0.000 0.000 741.511 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 886.961 0.000 0.000 886.961 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552958E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654320E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654320E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214523E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214523E-02 :DEN : DENSITY INTEGRALS = -19163.458947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19848 -0.83429 v5,v5c,v5x -1.05147 -0.29117 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63482 v5,v5c,v5x 0.33452 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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474500 -3.3474500 -3.3433463 -3.3433463 -3.3375626 :EIG00006: -3.3366910 -1.9686445 -1.9684021 -1.9678517 -1.9678517 :EIG00011: -1.9677944 -1.9677944 -1.9676505 -1.9676305 -1.9668215 :EIG00016: -1.9667759 -1.7310870 -1.7144188 -0.7939638 -0.6958468 :EIG00021: -0.5448667 -0.5448667 -0.5184880 -0.5098062 -0.5098062 :EIG00026: -0.4254332 -0.2544690 -0.1729129 0.2470089 0.2824663 :EIG00031: 0.2864890 0.3042606 0.3042606 0.3375864 0.3375864 :EIG00036: 0.3430497 0.3923747 0.4131243 0.4131243 0.4140186 :EIG00041: 0.4140186 0.4900181 0.5276416 0.5292204 0.5557913 :EIG00046: 0.5557913 0.5701414 0.6799619 0.7542730 0.7542730 :EIG00051: 0.7581853 0.7836015 0.8344491 0.8349249 0.8365620 :EIG00056: 0.8484292 0.8484292 0.8574023 0.8574023 0.8592421 :EIG00061: 0.8624755 0.8671437 0.8671437 0.8745168 0.8830703 :EIG00066: 0.8830703 0.9004984 0.9363167 0.9634477 0.9932085 :EIG00071: 1.0109951 1.0595213 1.0801189 1.0869723 1.0869723 :EIG00076: 1.1078424 1.1078424 1.1831174 1.2508884 1.2508884 :EIG00081: 1.2674983 1.3574039 1.4378596 1.4617536 1.4617536 :EIG00086: 1.5264865 1.5313524 1.5703595 1.5762722 1.5762722 :EIG00091: 1.6789215 1.6789215 1.6922248 1.7607966 1.8687829 :EIG00096: 1.9084369 1.9084369 1.9482810 1.9675816 1.9675816 :EIG00101: 1.9687448 1.9910372 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421827 2.00000000 :BAN00039: 39 0.378309 0.439572 2.00000000 :BAN00040: 40 0.401629 0.441286 2.00000000 :BAN00041: 41 0.414019 0.458207 2.00000000 :BAN00042: 42 0.440521 0.494410 2.00000000 :BAN00043: 43 0.451328 0.527644 2.00000000 :BAN00044: 44 0.460403 0.546830 1.98152847 :BAN00045: 45 0.494371 0.557342 1.93400188 :BAN00046: 46 0.496460 0.557342 1.90538362 :BAN00047: 47 0.514574 0.657729 0.09565820 :BAN00048: 48 0.517845 0.681862 0.08342783 :BAN00049: 49 0.593408 0.754273 0.00000000 :BAN00050: 50 0.593875 0.754273 0.00000000 :BAN00051: 51 0.743794 0.835665 0.00000000 :BAN00052: 52 0.783602 0.836984 0.00000000 :BAN00053: 53 0.822415 0.842351 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1925 0.0261 2.1185 4.3053 0.0000 1.2969 1.2699 1.1717 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3810 0.3616 0.3957 6.1201 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.881995 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5906 0.3957 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.835318 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210166 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499103 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.500674 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828574701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1254915344 = 26.1686123986 sum_i Sigma_oo(i)*n(i)/2= 81.8865600943 *n/2= 81.9027279645 :EORB -0.702240864298 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243312610 Ry :2S 001: 2S -59.166852115 Ry :2PP001: 2P* -50.869132205 Ry :2P 001: 2P -49.951703795 Ry :3S 001: 3S -5.836285759 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.681 0.000 0.000 -581.681 :1S 002: 1S -860.072607301 Ry :2S 002: 2S -108.204984912 Ry :2PP002: 2P* -96.561546406 Ry :2P 002: 2P -93.874261182 Ry :3S 002: 3S -12.961816183 Ry :3PP002: 3P* -9.050774737 Ry :3P 002: 3P -8.681723454 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544952160 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.462 0.000 0.000 -765.462 :1S 004: 1S -2844.675255383 Ry :2S 004: 2S -451.659438952 Ry :2PP004: 2P* -425.873743886 Ry :2P 004: 2P -395.508392182 Ry :3S 004: 3S -95.664266233 Ry :3PP004: 3P* -84.798308062 Ry :3P 004: 3P -78.879820933 Ry :3DD004: 3D* -59.857987272 Ry :3D 004: 3D -58.591828089 Ry :4S 004: 4S -18.370157909 Ry :4PP004: 4P* -14.373348832 Ry :4P 004: 4P -13.115586900 Ry :4DD004: 4D* -6.567169761 Ry :4D 004: 4D -6.349054863 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865454 0.000000 14883.121723 14888.987177 :RTO002: 2 39.250533 0.000000 34991.570963 35030.821496 :RTO003: 3 15.200826 0.000000 304.049979 319.250804 :RTO004: 4 321.200258 0.000000 350518.807814 350840.008072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431572 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213170 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000787 :DIS : CHARGE DISTANCE ( 0.0001270 for atom 1 spin 1) 0.0000743 :BIG check (qbig,qrms,qtot) 0.423D-04 0.576D-04 0.743D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10741 DISTAN 0.0000716 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000424 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.2311 Expected 0.1265 Next 0.9779 All 0.1173 :INFO : Bounds 0.119D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 0.231 PRED 0.127 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.875D-04 |PRATT|= 0.112D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.214D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.480656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.830 0.000 0.000 159.830 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.499 0.000 0.000 121.499 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.830 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.499 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.499000000 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 = 0.55086E+00 :EFG001: EFG = 0.81663 *10**21 V / m**2 V20 TOT/SRF= 0.70722 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40832 0.00000 0.00000 -0.40832 0.00000 0.00000 0.00000 -0.40832 0.00000 0.00000 -0.40832 0.00000 0.00000 0.00000 0.81663 0.00000 0.00000 0.81663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.87022 *10**21 V / m**2 V20 TOT/SRF= -1.61966 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93511 0.00000 0.00000 0.93511 0.00000 0.00000 0.00000 0.93511 0.00000 0.00000 0.93511 0.00000 0.00000 0.00000 -1.87022 0.00000 0.00000 -1.87022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08100 *10**21 V / m**2 V20 TOT/SRF= 0.93617 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54050 0.00000 0.00000 -0.54050 0.00000 0.00000 0.00000 -0.54050 0.00000 0.00000 -0.54050 0.00000 0.00000 0.00000 1.08100 0.00000 0.00000 1.08100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90213E-01 :EFG004: EFG = 3.51279 *10**21 V / m**2 V20 TOT/SRF= 3.04216 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75639 0.00000 0.00000 -1.75639 0.00000 0.00000 0.00000 -1.75639 0.00000 0.00000 -1.75639 0.00000 0.00000 0.00000 3.51279 0.00000 0.00000 3.51279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.730 0.000 0.000 741.730 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 886.615 0.000 0.000 886.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552839E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654297E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654297E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214514E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214514E-02 :DEN : DENSITY INTEGRALS = -19163.459490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05149 -0.29118 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474574 -3.3474574 -3.3433536 -3.3433536 -3.3375691 :EIG00006: -3.3366975 -1.9686524 -1.9684101 -1.9678593 -1.9678593 :EIG00011: -1.9678020 -1.9678020 -1.9676584 -1.9676385 -1.9668290 :EIG00016: -1.9667834 -1.7310759 -1.7144079 -0.7939520 -0.6958336 :EIG00021: -0.5448554 -0.5448554 -0.5184788 -0.5097952 -0.5097952 :EIG00026: -0.4254243 -0.2544783 -0.1729216 0.2470147 0.2824596 :EIG00031: 0.2865013 0.3042720 0.3042720 0.3375789 0.3375789 :EIG00036: 0.3430462 0.3923643 0.4131148 0.4131148 0.4140290 :EIG00041: 0.4140290 0.4900100 0.5276323 0.5292146 0.5557825 :EIG00046: 0.5557825 0.5701330 0.6799613 0.7542678 0.7542678 :EIG00051: 0.7581883 0.7836068 0.8344425 0.8349377 0.8365601 :EIG00056: 0.8484406 0.8484406 0.8574119 0.8574119 0.8592523 :EIG00061: 0.8624824 0.8671539 0.8671539 0.8745272 0.8830818 :EIG00066: 0.8830818 0.9005076 0.9363238 0.9634559 0.9932125 :EIG00071: 1.0110057 1.0595198 1.0801227 1.0869724 1.0869724 :EIG00076: 1.1078464 1.1078464 1.1831219 1.2508894 1.2508894 :EIG00081: 1.2675011 1.3574024 1.4378563 1.4617542 1.4617542 :EIG00086: 1.5264786 1.5313564 1.5703515 1.5762687 1.5762687 :EIG00091: 1.6789261 1.6789261 1.6922164 1.7607955 1.8687814 :EIG00096: 1.9084337 1.9084337 1.9482841 1.9675823 1.9675823 :EIG00101: 1.9687468 1.9910421 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369606 0.421838 2.00000000 :BAN00039: 39 0.378311 0.439564 2.00000000 :BAN00040: 40 0.401640 0.441277 2.00000000 :BAN00041: 41 0.414029 0.458197 2.00000000 :BAN00042: 42 0.440512 0.494402 2.00000000 :BAN00043: 43 0.451322 0.527635 2.00000000 :BAN00044: 44 0.460400 0.546825 1.98152691 :BAN00045: 45 0.494361 0.557333 1.93400789 :BAN00046: 46 0.496452 0.557333 1.90538026 :BAN00047: 47 0.514567 0.657724 0.09565853 :BAN00048: 48 0.517836 0.681861 0.08342641 :BAN00049: 49 0.593400 0.754268 0.00000000 :BAN00050: 50 0.593867 0.754268 0.00000000 :BAN00051: 51 0.743790 0.835676 0.00000000 :BAN00052: 52 0.783607 0.836996 0.00000000 :BAN00053: 53 0.822422 0.842362 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2720 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.924123 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3955 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817568 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210600 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499092 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493266 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830263283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243298878 Ry :2S 001: 2S -59.166844620 Ry :2PP001: 2P* -50.869123715 Ry :2P 001: 2P -49.951695395 Ry :3S 001: 3S -5.836292215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.800 0.000 0.000 -581.800 :1S 002: 1S -860.072611337 Ry :2S 002: 2S -108.204989694 Ry :2PP002: 2P* -96.561551023 Ry :2P 002: 2P -93.874265821 Ry :3S 002: 3S -12.961823746 Ry :3PP002: 3P* -9.050782323 Ry :3P 002: 3P -8.681731093 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544943197 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.180 0.000 0.000 -765.180 :1S 004: 1S -2844.675254478 Ry :2S 004: 2S -451.659436000 Ry :2PP004: 2P* -425.873741390 Ry :2P 004: 2P -395.508389525 Ry :3S 004: 3S -95.664259283 Ry :3PP004: 3P* -84.798301308 Ry :3P 004: 3P -78.879813982 Ry :3DD004: 3D* -59.857980862 Ry :3D 004: 3D -58.591821608 Ry :4S 004: 4S -18.370147440 Ry :4PP004: 4P* -14.373338302 Ry :4P 004: 4P -13.115576251 Ry :4DD004: 4D* -6.567158971 Ry :4D 004: 4D -6.349044040 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866088 0.000000 14883.121345 14888.987433 :RTO002: 2 39.249285 0.000000 34991.570841 35030.820126 :RTO003: 3 15.200813 0.000000 304.049985 319.250798 :RTO004: 4 321.199553 0.000000 350518.808622 350840.008176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0003369 for atom 2 spin 1) 0.0001920 :BIG check (qbig,qrms,qtot) 0.112D-03 0.168D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10736 DISTAN 0.0001493 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001702 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 3.1956 Expected 0.9779 Next 0.2706 All 3.5966 :INFO : Bounds 0.511D-01 0.200D+00 0.370D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 3.196 PRED 0.978 NEXT 0.271 :INFO : DMIXM and Projections 0.511D-01 0.271D+00 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.115D-03 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.382D-03 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213168 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.930 0.000 0.000 159.930 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 0.000 159.930 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 159.930000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.81752 *10**21 V / m**2 V20 TOT/SRF= 0.70800 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40876 0.00000 0.00000 -0.40876 0.00000 0.00000 0.00000 -0.40876 0.00000 0.00000 -0.40876 0.00000 0.00000 0.00000 0.81752 0.00000 0.00000 0.81752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.86897 *10**21 V / m**2 V20 TOT/SRF= -1.61857 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93448 0.00000 0.00000 0.93448 0.00000 0.00000 0.00000 0.93448 0.00000 0.00000 0.93448 0.00000 0.00000 0.00000 -1.86897 0.00000 0.00000 -1.86897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08082 *10**21 V / m**2 V20 TOT/SRF= 0.93602 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 1.08082 0.00000 0.00000 1.08082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90209E-01 :EFG004: EFG = 3.51229 *10**21 V / m**2 V20 TOT/SRF= 3.04173 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75614 0.00000 0.00000 -1.75614 0.00000 0.00000 0.00000 -1.75614 0.00000 0.00000 -1.75614 0.00000 0.00000 0.00000 3.51229 0.00000 0.00000 3.51229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.655 0.000 0.000 741.655 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 886.736 0.000 0.000 886.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654335E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214495E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214495E-02 :DEN : DENSITY INTEGRALS = -19163.459164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05148 -0.29117 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63482 v5,v5c,v5x 0.33452 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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474511 -3.3474511 -3.3433473 -3.3433473 -3.3375665 :EIG00006: -3.3366949 -1.9686511 -1.9684087 -1.9678583 -1.9678583 :EIG00011: -1.9678010 -1.9678010 -1.9676571 -1.9676371 -1.9668281 :EIG00016: -1.9667825 -1.7310802 -1.7144121 -0.7939574 -0.6958401 :EIG00021: -0.5448600 -0.5448600 -0.5184821 -0.5097997 -0.5097997 :EIG00026: -0.4254278 -0.2544740 -0.1729184 0.2470123 0.2824627 :EIG00031: 0.2864955 0.3042665 0.3042665 0.3375825 0.3375825 :EIG00036: 0.3430492 0.3923718 0.4131193 0.4131193 0.4140239 :EIG00041: 0.4140239 0.4900138 0.5276402 0.5292171 0.5557873 :EIG00046: 0.5557873 0.5701395 0.6799615 0.7542698 0.7542698 :EIG00051: 0.7581869 0.7836045 0.8344476 0.8349326 0.8365613 :EIG00056: 0.8484359 0.8484359 0.8574084 0.8574084 0.8592482 :EIG00061: 0.8624803 0.8671502 0.8671502 0.8745232 0.8830771 :EIG00066: 0.8830771 0.9005034 0.9363212 0.9634525 0.9932107 :EIG00071: 1.0110009 1.0595210 1.0801205 1.0869728 1.0869728 :EIG00076: 1.1078450 1.1078450 1.1831197 1.2508890 1.2508890 :EIG00081: 1.2674998 1.3574036 1.4378573 1.4617541 1.4617541 :EIG00086: 1.5264824 1.5313550 1.5703548 1.5762707 1.5762707 :EIG00091: 1.6789237 1.6789237 1.6922220 1.7607960 1.8687825 :EIG00096: 1.9084355 1.9084355 1.9482824 1.9675817 1.9675817 :EIG00101: 1.9687463 1.9910404 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369609 0.421833 2.00000000 :BAN00039: 39 0.378311 0.439568 2.00000000 :BAN00040: 40 0.401635 0.441282 2.00000000 :BAN00041: 41 0.414024 0.458204 2.00000000 :BAN00042: 42 0.440518 0.494406 2.00000000 :BAN00043: 43 0.451325 0.527643 2.00000000 :BAN00044: 44 0.460401 0.546827 1.98152914 :BAN00045: 45 0.494368 0.557338 1.93400439 :BAN00046: 46 0.496457 0.557338 1.90538623 :BAN00047: 47 0.514572 0.657726 0.09565599 :BAN00048: 48 0.517842 0.681861 0.08342426 :BAN00049: 49 0.593405 0.754270 0.00000000 :BAN00050: 50 0.593872 0.754270 0.00000000 :BAN00051: 51 0.743792 0.835672 0.00000000 :BAN00052: 52 0.783604 0.836992 0.00000000 :BAN00053: 53 0.822419 0.842358 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2720 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1206 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.923159 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3955 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817836 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210581 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499098 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493151 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830207566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243298603 Ry :2S 001: 2S -59.166844149 Ry :2PP001: 2P* -50.869123342 Ry :2P 001: 2P -49.951695014 Ry :3S 001: 3S -5.836287421 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.781 0.000 0.000 -581.781 :1S 002: 1S -860.072611864 Ry :2S 002: 2S -108.204989475 Ry :2PP002: 2P* -96.561550911 Ry :2P 002: 2P -93.874265694 Ry :3S 002: 3S -12.961822755 Ry :3PP002: 3P* -9.050781320 Ry :3P 002: 3P -8.681730077 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544949455 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.282 0.000 0.000 -765.282 :1S 004: 1S -2844.675258458 Ry :2S 004: 2S -451.659440124 Ry :2PP004: 2P* -425.873745486 Ry :2P 004: 2P -395.508393631 Ry :3S 004: 3S -95.664263610 Ry :3PP004: 3P* -84.798305626 Ry :3P 004: 3P -78.879818307 Ry :3DD004: 3D* -59.857985165 Ry :3D 004: 3D -58.591825914 Ry :4S 004: 4S -18.370151793 Ry :4PP004: 4P* -14.373342654 Ry :4P 004: 4P -13.115580602 Ry :4DD004: 4D* -6.567163318 Ry :4D 004: 4D -6.349048387 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866041 0.000000 14883.121434 14888.987474 :RTO002: 2 39.249259 0.000000 34991.570892 35030.820151 :RTO003: 3 15.200816 0.000000 304.049985 319.250801 :RTO004: 4 321.199586 0.000000 350518.808438 350840.008024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213156 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213168 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965302 :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 = 0.0003277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0003277 for atom 2 spin 1) 0.0001835 :BIG check (qbig,qrms,qtot) 0.109D-03 0.160D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10746 DISTAN 0.0001422 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001592 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9440 Expected 0.2706 Next 0.2819 All 0.9366 :INFO : Bounds 0.546D-01 0.200D+00 0.355D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.790 RED 0.944 PRED 0.271 NEXT 0.282 :INFO : DMIXM and Projections 0.546D-01 0.282D+00 :DIRP : |BROYD|= 0.403D-03 |PRATT|= 0.114D-03 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.971D-03 |PRATT|= 0.382D-03 ANGLE= 138.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.874 0.000 0.000 159.874 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 0.000 159.874 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 159.874000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.81518 *10**21 V / m**2 V20 TOT/SRF= 0.70597 -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 -0.40759 0.00000 0.00000 -0.40759 0.00000 0.00000 0.00000 -0.40759 0.00000 0.00000 -0.40759 0.00000 0.00000 0.00000 0.81518 0.00000 0.00000 0.81518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.87212 *10**21 V / m**2 V20 TOT/SRF= -1.62130 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93606 0.00000 0.00000 0.93606 0.00000 0.00000 0.00000 0.93606 0.00000 0.00000 0.93606 0.00000 0.00000 0.00000 -1.87212 0.00000 0.00000 -1.87212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08137 *10**21 V / m**2 V20 TOT/SRF= 0.93650 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54069 0.00000 0.00000 -0.54069 0.00000 0.00000 0.00000 -0.54069 0.00000 0.00000 -0.54069 0.00000 0.00000 0.00000 1.08137 0.00000 0.00000 1.08137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90215E-01 :EFG004: EFG = 3.51368 *10**21 V / m**2 V20 TOT/SRF= 3.04294 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75684 0.00000 0.00000 -1.75684 0.00000 0.00000 0.00000 -1.75684 0.00000 0.00000 -1.75684 0.00000 0.00000 0.00000 3.51368 0.00000 0.00000 3.51368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.747 0.000 0.000 741.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.553 0.000 0.000 886.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214559E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214559E-02 :DEN : DENSITY INTEGRALS = -19163.459748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05150 -0.29119 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474618 -3.3474618 -3.3433580 -3.3433580 -3.3375678 :EIG00006: -3.3366962 -1.9686527 -1.9684103 -1.9678593 -1.9678593 :EIG00011: -1.9678020 -1.9678020 -1.9676586 -1.9676387 -1.9668288 :EIG00016: -1.9667832 -1.7310739 -1.7144060 -0.7939493 -0.6958303 :EIG00021: -0.5448530 -0.5448530 -0.5184777 -0.5097930 -0.5097930 :EIG00026: -0.4254229 -0.2544814 -0.1729238 0.2470155 0.2824577 :EIG00031: 0.2865042 0.3042748 0.3042748 0.3375770 0.3375770 :EIG00036: 0.3430435 0.3923586 0.4131121 0.4131121 0.4140317 :EIG00041: 0.4140317 0.4900091 0.5276262 0.5292143 0.5557800 :EIG00046: 0.5557800 0.5701282 0.6799607 0.7542670 0.7542670 :EIG00051: 0.7581892 0.7836079 0.8344384 0.8349402 0.8365589 :EIG00056: 0.8484430 0.8484430 0.8574133 0.8574133 0.8592543 :EIG00061: 0.8624827 0.8671554 0.8671554 0.8745288 0.8830843 :EIG00066: 0.8830843 0.9005099 0.9363250 0.9634575 0.9932132 :EIG00071: 1.0110083 1.0595189 1.0801239 1.0869716 1.0869716 :EIG00076: 1.1078467 1.1078467 1.1831231 1.2508892 1.2508892 :EIG00081: 1.2675017 1.3574012 1.4378555 1.4617537 1.4617537 :EIG00086: 1.5264761 1.5313563 1.5703493 1.5762672 1.5762672 :EIG00091: 1.6789271 1.6789271 1.6922119 1.7607949 1.8687804 :EIG00096: 1.9084321 1.9084321 1.9482850 1.9675825 1.9675825 :EIG00101: 1.9687464 1.9910427 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369604 0.421840 2.00000000 :BAN00039: 39 0.378311 0.439561 2.00000000 :BAN00040: 40 0.401642 0.441274 2.00000000 :BAN00041: 41 0.414032 0.458193 2.00000000 :BAN00042: 42 0.440509 0.494401 2.00000000 :BAN00043: 43 0.451321 0.527629 2.00000000 :BAN00044: 44 0.460399 0.546825 1.98152423 :BAN00045: 45 0.494357 0.557331 1.93400923 :BAN00046: 46 0.496449 0.557331 1.90537318 :BAN00047: 47 0.514562 0.657723 0.09566215 :BAN00048: 48 0.517833 0.681860 0.08343121 :BAN00049: 49 0.593397 0.754267 0.00000000 :BAN00050: 50 0.593864 0.754267 0.00000000 :BAN00051: 51 0.743789 0.835678 0.00000000 :BAN00052: 52 0.783608 0.836999 0.00000000 :BAN00053: 53 0.822424 0.842365 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2720 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.925757 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3955 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817387 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210590 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499089 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493317 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830297145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243297650 Ry :2S 001: 2S -59.166843254 Ry :2PP001: 2P* -50.869122308 Ry :2P 001: 2P -49.951693992 Ry :3S 001: 3S -5.836294516 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.783 0.000 0.000 -581.783 :1S 002: 1S -860.072609755 Ry :2S 002: 2S -108.204988925 Ry :2PP002: 2P* -96.561550144 Ry :2P 002: 2P -93.874264956 Ry :3S 002: 3S -12.961823607 Ry :3PP002: 3P* -9.050782198 Ry :3P 002: 3P -8.681730977 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940168 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.123 0.000 0.000 -765.123 :1S 004: 1S -2844.675251336 Ry :2S 004: 2S -451.659432938 Ry :2PP004: 2P* -425.873738302 Ry :2P 004: 2P -395.508386446 Ry :3S 004: 3S -95.664256563 Ry :3PP004: 3P* -84.798298570 Ry :3P 004: 3P -78.879811265 Ry :3DD004: 3D* -59.857978088 Ry :3D 004: 3D -58.591818841 Ry :4S 004: 4S -18.370145268 Ry :4PP004: 4P* -14.373336142 Ry :4P 004: 4P -13.115574111 Ry :4DD004: 4D* -6.567156857 Ry :4D 004: 4D -6.349041933 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866121 0.000000 14883.121277 14888.987398 :RTO002: 2 39.249296 0.000000 34991.570784 35030.820080 :RTO003: 3 15.200812 0.000000 304.049986 319.250797 :RTO004: 4 321.199543 0.000000 350518.808839 350840.008381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213047 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000653 :DIS : CHARGE DISTANCE ( 0.0003439 for atom 1 spin 1) 0.0001976 :BIG check (qbig,qrms,qtot) 0.115D-03 0.174D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10718 DISTAN 0.0001576 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001806 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.1211 Expected 0.2819 Next 0.2420 All 1.1321 :INFO : Bounds 0.482D-01 0.200D+00 0.413D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.706 RED 1.121 PRED 0.282 NEXT 0.242 :INFO : DMIXM and Projections 0.482D-01 0.242D+00 :DIRP : |BROYD|= 0.328D-03 |PRATT|= 0.109D-03 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.468D-03 |PRATT|= 0.381D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264786 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.964 0.000 0.000 159.964 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 0.000 159.964 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 159.964000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.81318 *10**21 V / m**2 V20 TOT/SRF= 0.70423 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40659 0.00000 0.00000 -0.40659 0.00000 0.00000 0.00000 -0.40659 0.00000 0.00000 -0.40659 0.00000 0.00000 0.00000 0.81318 0.00000 0.00000 0.81318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.87486 *10**21 V / m**2 V20 TOT/SRF= -1.62367 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93743 0.00000 0.00000 0.93743 0.00000 0.00000 0.00000 0.93743 0.00000 0.00000 0.93743 0.00000 0.00000 0.00000 -1.87486 0.00000 0.00000 -1.87486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08203 *10**21 V / m**2 V20 TOT/SRF= 0.93706 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 -0.54101 0.00000 0.00000 -0.54101 0.00000 0.00000 0.00000 1.08203 0.00000 0.00000 1.08203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.51512 *10**21 V / m**2 V20 TOT/SRF= 3.04418 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75756 0.00000 0.00000 -1.75756 0.00000 0.00000 0.00000 -1.75756 0.00000 0.00000 -1.75756 0.00000 0.00000 0.00000 3.51512 0.00000 0.00000 3.51512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.620 0.000 0.000 741.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.615 0.000 0.000 886.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654156E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654156E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214645E-02 :DEN : DENSITY INTEGRALS = -19163.459446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05150 -0.29119 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474641 -3.3474641 -3.3433603 -3.3433603 -3.3375633 :EIG00006: -3.3366917 -1.9686504 -1.9684081 -1.9678567 -1.9678567 :EIG00011: -1.9677994 -1.9677994 -1.9676562 -1.9676363 -1.9668262 :EIG00016: -1.9667805 -1.7310782 -1.7144104 -0.7939529 -0.6958336 :EIG00021: -0.5448570 -0.5448570 -0.5184820 -0.5097970 -0.5097970 :EIG00026: -0.4254265 -0.2544806 -0.1729227 0.2470128 0.2824583 :EIG00031: 0.2865005 0.3042718 0.3042718 0.3375784 0.3375784 :EIG00036: 0.3430420 0.3923567 0.4131135 0.4131135 0.4140291 :EIG00041: 0.4140291 0.4900118 0.5276236 0.5292162 0.5557814 :EIG00046: 0.5557814 0.5701260 0.6799595 0.7542679 0.7542679 :EIG00051: 0.7581877 0.7836054 0.8344366 0.8349358 0.8365580 :EIG00056: 0.8484389 0.8484389 0.8574089 0.8574089 0.8592504 :EIG00061: 0.8624785 0.8671509 0.8671509 0.8745241 0.8830804 :EIG00066: 0.8830804 0.9005068 0.9363219 0.9634541 0.9932111 :EIG00071: 1.0110049 1.0595183 1.0801226 1.0869699 1.0869699 :EIG00076: 1.1078444 1.1078444 1.1831213 1.2508875 1.2508875 :EIG00081: 1.2675003 1.3574003 1.4378554 1.4617522 1.4617522 :EIG00086: 1.5264765 1.5313528 1.5703507 1.5762672 1.5762672 :EIG00091: 1.6789250 1.6789250 1.6922116 1.7607938 1.8687799 :EIG00096: 1.9084314 1.9084314 1.9482835 1.9675815 1.9675815 :EIG00101: 1.9687444 1.9910400 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369603 0.421837 2.00000000 :BAN00039: 39 0.378309 0.439563 2.00000000 :BAN00040: 40 0.401639 0.441276 2.00000000 :BAN00041: 41 0.414029 0.458193 2.00000000 :BAN00042: 42 0.440510 0.494404 2.00000000 :BAN00043: 43 0.451322 0.527626 2.00000000 :BAN00044: 44 0.460399 0.546826 1.98152209 :BAN00045: 45 0.494356 0.557332 1.93400706 :BAN00046: 46 0.496450 0.557332 1.90536706 :BAN00047: 47 0.514561 0.657723 0.09566617 :BAN00048: 48 0.517834 0.681859 0.08343762 :BAN00049: 49 0.593397 0.754268 0.00000000 :BAN00050: 50 0.593864 0.754268 0.00000000 :BAN00051: 51 0.743790 0.835674 0.00000000 :BAN00052: 52 0.783605 0.836995 0.00000000 :BAN00053: 53 0.822420 0.842360 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1706 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.927870 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3955 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817356 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210531 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.493193 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999987 :SUM : SUM OF EIGENVALUES = -81.830348685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243303501 Ry :2S 001: 2S -59.166847001 Ry :2PP001: 2P* -50.869126385 Ry :2P 001: 2P -49.951698036 Ry :3S 001: 3S -5.836294780 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.686 0.000 0.000 -581.686 :1S 002: 1S -860.072606710 Ry :2S 002: 2S -108.204986442 Ry :2PP002: 2P* -96.561547602 Ry :2P 002: 2P -93.874262423 Ry :3S 002: 3S -12.961821001 Ry :3PP002: 3P* -9.050779602 Ry :3P 002: 3P -8.681728375 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544941086 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.159 0.000 0.000 -765.159 :1S 004: 1S -2844.675251944 Ry :2S 004: 2S -451.659434048 Ry :2PP004: 2P* -425.873739280 Ry :2P 004: 2P -395.508387469 Ry :3S 004: 3S -95.664259009 Ry :3PP004: 3P* -84.798300949 Ry :3P 004: 3P -78.879813716 Ry :3DD004: 3D* -59.857980340 Ry :3D 004: 3D -58.591821119 Ry :4S 004: 4S -18.370149280 Ry :4PP004: 4P* -14.373340182 Ry :4P 004: 4P -13.115578207 Ry :4DD004: 4D* -6.567161015 Ry :4D 004: 4D -6.349046105 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866110 0.000000 14883.121377 14888.987487 :RTO002: 2 39.249259 0.000000 34991.570760 35030.820019 :RTO003: 3 15.200805 0.000000 304.049982 319.250787 :RTO004: 4 321.199605 0.000000 350518.808987 350840.008592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264786 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000711 :DIS : CHARGE DISTANCE ( 0.0003503 for atom 2 spin 1) 0.0001985 :BIG check (qbig,qrms,qtot) 0.117D-03 0.173D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10688 DISTAN 0.0001655 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001854 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0386 Expected 0.2420 Next 0.1659 All 1.0287 :INFO : Bounds 0.469D-01 0.200D+00 0.603D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 1.039 PRED 0.242 NEXT 0.166 :INFO : DMIXM and Projections 0.469D-01 0.166D+00 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.109D-03 ANGLE= 87.3 DEGREES :DIRB : |BROYD|= 0.634D-03 |PRATT|= 0.380D-03 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.934 0.000 0.000 159.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.456 0.000 0.000 121.456 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.456 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.456000000 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 = 0.55083E+00 :EFG001: EFG = 0.81429 *10**21 V / m**2 V20 TOT/SRF= 0.70519 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40714 0.00000 0.00000 -0.40714 0.00000 0.00000 0.00000 -0.40714 0.00000 0.00000 -0.40714 0.00000 0.00000 0.00000 0.81429 0.00000 0.00000 0.81429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87070 *10**21 V / m**2 V20 TOT/SRF= -1.62007 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93535 0.00000 0.00000 0.93535 0.00000 0.00000 0.00000 0.93535 0.00000 0.00000 0.93535 0.00000 0.00000 0.00000 -1.87070 0.00000 0.00000 -1.87070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08154 *10**21 V / m**2 V20 TOT/SRF= 0.93664 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54077 0.00000 0.00000 -0.54077 0.00000 0.00000 0.00000 -0.54077 0.00000 0.00000 -0.54077 0.00000 0.00000 0.00000 1.08154 0.00000 0.00000 1.08154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90235E-01 :EFG004: EFG = 3.51360 *10**21 V / m**2 V20 TOT/SRF= 3.04287 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75680 0.00000 0.00000 -1.75680 0.00000 0.00000 0.00000 -1.75680 0.00000 0.00000 -1.75680 0.00000 0.00000 0.00000 3.51360 0.00000 0.00000 3.51360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.233 0.000 0.000 742.233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.026 0.000 0.000 886.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552022E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214559E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214559E-02 :DEN : DENSITY INTEGRALS = -19163.461479 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05154 -0.29122 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474709 -3.3474709 -3.3433670 -3.3433670 -3.3375674 :EIG00006: -3.3366958 -1.9686690 -1.9684266 -1.9678754 -1.9678754 :EIG00011: -1.9678181 -1.9678181 -1.9676749 -1.9676549 -1.9668449 :EIG00016: -1.9667992 -1.7310516 -1.7143841 -0.7939302 -0.6958105 :EIG00021: -0.5448302 -0.5448302 -0.5184598 -0.5097706 -0.5097706 :EIG00026: -0.4254071 -0.2545007 -0.1729414 0.2470243 0.2824459 :EIG00031: 0.2865242 0.3042933 0.3042933 0.3375654 0.3375654 :EIG00036: 0.3430359 0.3923398 0.4130956 0.4130956 0.4140481 :EIG00041: 0.4140481 0.4900015 0.5276109 0.5292097 0.5557678 :EIG00046: 0.5557678 0.5701151 0.6799590 0.7542605 0.7542605 :EIG00051: 0.7581978 0.7836196 0.8344265 0.8349656 0.8365550 :EIG00056: 0.8484664 0.8484664 0.8574329 0.8574329 0.8592757 :EIG00061: 0.8624968 0.8671762 0.8671762 0.8745494 0.8831082 :EIG00066: 0.8831082 0.9005291 0.9363399 0.9634737 0.9932215 :EIG00071: 1.0110299 1.0595171 1.0801307 1.0869711 1.0869711 :EIG00076: 1.1078539 1.1078539 1.1831314 1.2508905 1.2508905 :EIG00081: 1.2675075 1.3573982 1.4378489 1.4617547 1.4617547 :EIG00086: 1.5264620 1.5313635 1.5703342 1.5762614 1.5762614 :EIG00091: 1.6789352 1.6789352 1.6921949 1.7607940 1.8687777 :EIG00096: 1.9084264 1.9084264 1.9482924 1.9675837 1.9675837 :EIG00101: 1.9687499 1.9910522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421857 2.00000000 :BAN00039: 39 0.378313 0.439551 2.00000000 :BAN00040: 40 0.401659 0.441261 2.00000000 :BAN00041: 41 0.414048 0.458179 2.00000000 :BAN00042: 42 0.440495 0.494393 2.00000000 :BAN00043: 43 0.451314 0.527614 2.00000000 :BAN00044: 44 0.460394 0.546820 1.98151825 :BAN00045: 45 0.494343 0.557318 1.93401706 :BAN00046: 46 0.496439 0.557318 1.90536018 :BAN00047: 47 0.514549 0.657717 0.09566649 :BAN00048: 48 0.517823 0.681857 0.08343802 :BAN00049: 49 0.593387 0.754261 0.00000000 :BAN00050: 50 0.593854 0.754261 0.00000000 :BAN00051: 51 0.743785 0.835699 0.00000000 :BAN00052: 52 0.783620 0.837023 0.00000000 :BAN00053: 53 0.822440 0.842388 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.928266 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817043 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210683 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493755 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830449805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251624 Ry :2S 001: 2S -59.166811675 Ry :2PP001: 2P* -50.869088381 Ry :2P 001: 2P -49.951660279 Ry :3S 001: 3S -5.836298838 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.040 0.000 0.000 -582.040 :1S 002: 1S -860.072618562 Ry :2S 002: 2S -108.204999318 Ry :2PP002: 2P* -96.561560208 Ry :2P 002: 2P -93.874275065 Ry :3S 002: 3S -12.961839433 Ry :3PP002: 3P* -9.050798081 Ry :3P 002: 3P -8.681746964 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544935886 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.701 0.000 0.000 -764.701 :1S 004: 1S -2844.675242628 Ry :2S 004: 2S -451.659421387 Ry :2PP004: 2P* -425.873727379 Ry :2P 004: 2P -395.508375301 Ry :3S 004: 3S -95.664239477 Ry :3PP004: 3P* -84.798281756 Ry :3P 004: 3P -78.879794178 Ry :3DD004: 3D* -59.857961752 Ry :3D 004: 3D -58.591802407 Ry :4S 004: 4S -18.370123301 Ry :4PP004: 4P* -14.373314092 Ry :4P 004: 4P -13.115551897 Ry :4DD004: 4D* -6.567134458 Ry :4D 004: 4D -6.349019490 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866270 0.000000 14883.120345 14888.986615 :RTO002: 2 39.249621 0.000000 34991.570465 35030.820085 :RTO003: 3 15.200852 0.000000 304.050005 319.250857 :RTO004: 4 321.199197 0.000000 350518.810401 350840.009597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261250 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213044 :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= 12.4250671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0004240 for atom 1 spin 1) 0.0001973 :BIG check (qbig,qrms,qtot) 0.141D-03 0.187D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10704 DISTAN 0.0001664 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001911 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 1.0183 Expected 0.1659 Next 0.1480 All 1.0290 :INFO : Bounds 0.456D-01 0.200D+00 0.676D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 1.018 PRED 0.166 NEXT 0.148 :INFO : DMIXM and Projections 0.456D-01 0.148D+00 :DIRP : |BROYD|= 0.523D-04 |PRATT|= 0.104D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.380D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213142 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.193 0.000 0.000 160.193 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.193 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.193000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55082E+00 :EFG001: EFG = 0.81455 *10**21 V / m**2 V20 TOT/SRF= 0.70542 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40728 0.00000 0.00000 -0.40728 0.00000 0.00000 0.00000 -0.40728 0.00000 0.00000 -0.40728 0.00000 0.00000 0.00000 0.81455 0.00000 0.00000 0.81455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86949 *10**21 V / m**2 V20 TOT/SRF= -1.61902 -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 0.93474 0.00000 0.00000 0.93474 0.00000 0.00000 0.00000 0.93474 0.00000 0.00000 0.93474 0.00000 0.00000 0.00000 -1.86949 0.00000 0.00000 -1.86949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08146 *10**21 V / m**2 V20 TOT/SRF= 0.93658 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 1.08146 0.00000 0.00000 1.08146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90238E-01 :EFG004: EFG = 3.51332 *10**21 V / m**2 V20 TOT/SRF= 3.04262 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75666 0.00000 0.00000 -1.75666 0.00000 0.00000 0.00000 -1.75666 0.00000 0.00000 -1.75666 0.00000 0.00000 0.00000 3.51332 0.00000 0.00000 3.51332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.304 0.000 0.000 742.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.948 0.000 0.000 885.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654176E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214551E-02 :DEN : DENSITY INTEGRALS = -19163.461531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05154 -0.29122 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474720 -3.3474720 -3.3433681 -3.3433681 -3.3375678 :EIG00006: -3.3366961 -1.9686715 -1.9684291 -1.9678779 -1.9678779 :EIG00011: -1.9678206 -1.9678206 -1.9676773 -1.9676574 -1.9668475 :EIG00016: -1.9668018 -1.7310486 -1.7143811 -0.7939274 -0.6958075 :EIG00021: -0.5448271 -0.5448271 -0.5184572 -0.5097675 -0.5097675 :EIG00026: -0.4254048 -0.2545032 -0.1729440 0.2470257 0.2824443 :EIG00031: 0.2865271 0.3042960 0.3042960 0.3375637 0.3375637 :EIG00036: 0.3430352 0.3923376 0.4130934 0.4130934 0.4140506 :EIG00041: 0.4140506 0.4900002 0.5276094 0.5292087 0.5557662 :EIG00046: 0.5557662 0.5701135 0.6799587 0.7542593 0.7542593 :EIG00051: 0.7581987 0.7836208 0.8344254 0.8349687 0.8365546 :EIG00056: 0.8484691 0.8484691 0.8574352 0.8574352 0.8592781 :EIG00061: 0.8624986 0.8671787 0.8671787 0.8745519 0.8831109 :EIG00066: 0.8831109 0.9005316 0.9363417 0.9634758 0.9932223 :EIG00071: 1.0110327 1.0595171 1.0801315 1.0869712 1.0869712 :EIG00076: 1.1078550 1.1078550 1.1831325 1.2508907 1.2508907 :EIG00081: 1.2675083 1.3573980 1.4378478 1.4617549 1.4617549 :EIG00086: 1.5264599 1.5313645 1.5703321 1.5762607 1.5762607 :EIG00091: 1.6789362 1.6789362 1.6921935 1.7607937 1.8687775 :EIG00096: 1.9084257 1.9084257 1.9482932 1.9675838 1.9675838 :EIG00101: 1.9687506 1.9910535 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421859 2.00000000 :BAN00039: 39 0.378313 0.439550 2.00000000 :BAN00040: 40 0.401661 0.441259 2.00000000 :BAN00041: 41 0.414051 0.458177 2.00000000 :BAN00042: 42 0.440494 0.494392 2.00000000 :BAN00043: 43 0.451313 0.527612 2.00000000 :BAN00044: 44 0.460393 0.546819 1.98151782 :BAN00045: 45 0.494341 0.557317 1.93401800 :BAN00046: 46 0.496437 0.557317 1.90535952 :BAN00047: 47 0.514548 0.657716 0.09566655 :BAN00048: 48 0.517821 0.681856 0.08343810 :BAN00049: 49 0.593385 0.754259 0.00000000 :BAN00050: 50 0.593852 0.754259 0.00000000 :BAN00051: 51 0.743784 0.835702 0.00000000 :BAN00052: 52 0.783621 0.837026 0.00000000 :BAN00053: 53 0.822442 0.842391 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.928449 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817021 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210706 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.493834 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830471738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243242624 Ry :2S 001: 2S -59.166806364 Ry :2PP001: 2P* -50.869082524 Ry :2P 001: 2P -49.951654472 Ry :3S 001: 3S -5.836299493 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.089 0.000 0.000 -582.089 :1S 002: 1S -860.072619315 Ry :2S 002: 2S -108.205000243 Ry :2PP002: 2P* -96.561561073 Ry :2P 002: 2P -93.874275939 Ry :3S 002: 3S -12.961841879 Ry :3PP002: 3P* -9.050800543 Ry :3P 002: 3P -8.681749458 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544935431 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.641 0.000 0.000 -764.641 :1S 004: 1S -2844.675246225 Ry :2S 004: 2S -451.659423887 Ry :2PP004: 2P* -425.873730124 Ry :2P 004: 2P -395.508377960 Ry :3S 004: 3S -95.664239775 Ry :3PP004: 3P* -84.798282163 Ry :3P 004: 3P -78.879794472 Ry :3DD004: 3D* -59.857962351 Ry :3D 004: 3D -58.591802966 Ry :4S 004: 4S -18.370121363 Ry :4PP004: 4P* -14.373312101 Ry :4P 004: 4P -13.115549815 Ry :4DD004: 4D* -6.567132243 Ry :4D 004: 4D -6.349017248 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866285 0.000000 14883.120158 14888.986443 :RTO002: 2 39.249677 0.000000 34991.570387 35030.820064 :RTO003: 3 15.200857 0.000000 304.050009 319.250866 :RTO004: 4 321.199171 0.000000 350518.810884 350840.010055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261297 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213035 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213142 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003030 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0004332 for atom 1 spin 1) 0.0001957 :BIG check (qbig,qrms,qtot) 0.144D-03 0.187D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10705 DISTAN 0.0001648 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001893 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.9904 Expected 0.1480 Next 0.1130 All 0.9901 :INFO : Bounds 0.460D-01 0.200D+00 0.885D+00 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 3.475 RED 0.990 PRED 0.148 NEXT 0.113 :INFO : DMIXM and Projections 0.460D-01 0.113D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.102D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.379D-03 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264635 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.215 0.000 0.000 160.215 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.307 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.215 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.307000000 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 = 0.55084E+00 :EFG001: EFG = 0.81533 *10**21 V / m**2 V20 TOT/SRF= 0.70610 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40767 0.00000 0.00000 -0.40767 0.00000 0.00000 0.00000 -0.40767 0.00000 0.00000 -0.40767 0.00000 0.00000 0.00000 0.81533 0.00000 0.00000 0.81533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86435 *10**21 V / m**2 V20 TOT/SRF= -1.61458 -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 0.93218 0.00000 0.00000 0.93218 0.00000 0.00000 0.00000 0.93218 0.00000 0.00000 0.93218 0.00000 0.00000 0.00000 -1.86435 0.00000 0.00000 -1.86435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08108 *10**21 V / m**2 V20 TOT/SRF= 0.93624 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 1.08108 0.00000 0.00000 1.08108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.51263 *10**21 V / m**2 V20 TOT/SRF= 3.04203 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75631 0.00000 0.00000 -1.75631 0.00000 0.00000 0.00000 -1.75631 0.00000 0.00000 -1.75631 0.00000 0.00000 0.00000 3.51263 0.00000 0.00000 3.51263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.045 0.000 0.000 742.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.231 0.000 0.000 886.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214554E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214554E-02 :DEN : DENSITY INTEGRALS = -19163.459542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05153 -0.29120 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474700 -3.3474700 -3.3433662 -3.3433662 -3.3375619 :EIG00006: -3.3366902 -1.9686556 -1.9684132 -1.9678624 -1.9678624 :EIG00011: -1.9678051 -1.9678051 -1.9676615 -1.9676415 -1.9668322 :EIG00016: -1.9667865 -1.7310600 -1.7143926 -0.7939321 -0.6958104 :EIG00021: -0.5448373 -0.5448373 -0.5184665 -0.5097780 -0.5097780 :EIG00026: -0.4254115 -0.2544943 -0.1729361 0.2470250 0.2824504 :EIG00031: 0.2865235 0.3042917 0.3042917 0.3375692 0.3375692 :EIG00036: 0.3430390 0.3923435 0.4131008 0.4131008 0.4140476 :EIG00041: 0.4140476 0.4900053 0.5276132 0.5292121 0.5557718 :EIG00046: 0.5557718 0.5701164 0.6799595 0.7542621 0.7542621 :EIG00051: 0.7581940 0.7836117 0.8344302 0.8349526 0.8365561 :EIG00056: 0.8484524 0.8484524 0.8574203 0.8574203 0.8592623 :EIG00061: 0.8624869 0.8671626 0.8671626 0.8745369 0.8830936 :EIG00066: 0.8830936 0.9005230 0.9363302 0.9634685 0.9932144 :EIG00071: 1.0110231 1.0595186 1.0801287 1.0869711 1.0869711 :EIG00076: 1.1078513 1.1078513 1.1831303 1.2508899 1.2508899 :EIG00081: 1.2675064 1.3573990 1.4378498 1.4617549 1.4617549 :EIG00086: 1.5264642 1.5313612 1.5703368 1.5762627 1.5762627 :EIG00091: 1.6789336 1.6789336 1.6922036 1.7607925 1.8687789 :EIG00096: 1.9084268 1.9084268 1.9482897 1.9675844 1.9675844 :EIG00101: 1.9687495 1.9910495 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369599 0.421857 2.00000000 :BAN00039: 39 0.378314 0.439555 2.00000000 :BAN00040: 40 0.401658 0.441266 2.00000000 :BAN00041: 41 0.414048 0.458182 2.00000000 :BAN00042: 42 0.440500 0.494397 2.00000000 :BAN00043: 43 0.451316 0.527616 2.00000000 :BAN00044: 44 0.460397 0.546822 1.98151752 :BAN00045: 45 0.494346 0.557322 1.93401264 :BAN00046: 46 0.496442 0.557322 1.90535823 :BAN00047: 47 0.514551 0.657718 0.09567023 :BAN00048: 48 0.517825 0.681858 0.08344137 :BAN00049: 49 0.593390 0.754262 0.00000000 :BAN00050: 50 0.593857 0.754262 0.00000000 :BAN00051: 51 0.743786 0.835687 0.00000000 :BAN00052: 52 0.783612 0.837010 0.00000000 :BAN00053: 53 0.822430 0.842375 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1706 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.929998 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817003 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210707 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494092 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830169127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243229186 Ry :2S 001: 2S -59.166800968 Ry :2PP001: 2P* -50.869076104 Ry :2P 001: 2P -49.951648143 Ry :3S 001: 3S -5.836296733 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.988 0.000 0.000 -581.988 :1S 002: 1S -860.072594817 Ry :2S 002: 2S -108.204977077 Ry :2PP002: 2P* -96.561537584 Ry :2P 002: 2P -93.874252494 Ry :3S 002: 3S -12.961825632 Ry :3PP002: 3P* -9.050784406 Ry :3P 002: 3P -8.681733476 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934752 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.906 0.000 0.000 -764.906 :1S 004: 1S -2844.675300580 Ry :2S 004: 2S -451.659472546 Ry :2PP004: 2P* -425.873780045 Ry :2P 004: 2P -395.508427436 Ry :3S 004: 3S -95.664276970 Ry :3PP004: 3P* -84.798319933 Ry :3P 004: 3P -78.879831635 Ry :3DD004: 3D* -59.858001127 Ry :3D 004: 3D -58.591841530 Ry :4S 004: 4S -18.370145289 Ry :4PP004: 4P* -14.373335611 Ry :4P 004: 4P -13.115572682 Ry :4DD004: 4D* -6.567153988 Ry :4D 004: 4D -6.349038788 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866236 0.000000 14883.119828 14888.986064 :RTO002: 2 39.249510 0.000000 34991.570030 35030.819539 :RTO003: 3 15.200835 0.000000 304.050008 319.250843 :RTO004: 4 321.199727 0.000000 350518.813457 350840.013184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261161 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264635 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965392 :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 = 0.0003100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000269 :DIS : CHARGE DISTANCE ( 0.0004114 for atom 1 spin 1) 0.0001939 :BIG check (qbig,qrms,qtot) 0.137D-03 0.183D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10702 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001866 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9851 Expected 0.1130 Next 0.1148 All 0.9860 :INFO : Bounds 0.467D-01 0.200D+00 0.871D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.409 RED 0.985 PRED 0.113 NEXT 0.115 :INFO : DMIXM and Projections 0.467D-01 0.115D+00 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.999D-04 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.333D-04 |PRATT|= 0.378D-03 ANGLE= 128.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264640 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213204 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.057 0.000 0.000 160.057 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.057 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55084E+00 :EFG001: EFG = 0.81540 *10**21 V / m**2 V20 TOT/SRF= 0.70615 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40770 0.00000 0.00000 -0.40770 0.00000 0.00000 0.00000 -0.40770 0.00000 0.00000 -0.40770 0.00000 0.00000 0.00000 0.81540 0.00000 0.00000 0.81540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86409 *10**21 V / m**2 V20 TOT/SRF= -1.61435 -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 0.93205 0.00000 0.00000 0.93205 0.00000 0.00000 0.00000 0.93205 0.00000 0.00000 0.93205 0.00000 0.00000 0.00000 -1.86409 0.00000 0.00000 -1.86409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08106 *10**21 V / m**2 V20 TOT/SRF= 0.93623 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 1.08106 0.00000 0.00000 1.08106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.51261 *10**21 V / m**2 V20 TOT/SRF= 3.04201 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75631 0.00000 0.00000 -1.75631 0.00000 0.00000 0.00000 -1.75631 0.00000 0.00000 -1.75631 0.00000 0.00000 0.00000 3.51261 0.00000 0.00000 3.51261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.041 0.000 0.000 742.041 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 886.276 0.000 0.000 886.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214551E-02 :DEN : DENSITY INTEGRALS = -19163.459547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83429 v5,v5c,v5x -1.05153 -0.29120 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474698 -3.3474698 -3.3433660 -3.3433660 -3.3375614 :EIG00006: -3.3366897 -1.9686548 -1.9684124 -1.9678617 -1.9678617 :EIG00011: -1.9678044 -1.9678044 -1.9676607 -1.9676408 -1.9668315 :EIG00016: -1.9667858 -1.7310604 -1.7143929 -0.7939330 -0.6958116 :EIG00021: -0.5448377 -0.5448377 -0.5184668 -0.5097783 -0.5097783 :EIG00026: -0.4254120 -0.2544937 -0.1729354 0.2470245 0.2824509 :EIG00031: 0.2865226 0.3042908 0.3042908 0.3375696 0.3375696 :EIG00036: 0.3430390 0.3923439 0.4131013 0.4131013 0.4140466 :EIG00041: 0.4140466 0.4900058 0.5276134 0.5292125 0.5557722 :EIG00046: 0.5557722 0.5701168 0.6799596 0.7542625 0.7542625 :EIG00051: 0.7581940 0.7836116 0.8344305 0.8349521 0.8365563 :EIG00056: 0.8484521 0.8484521 0.8574200 0.8574200 0.8592620 :EIG00061: 0.8624868 0.8671623 0.8671623 0.8745365 0.8830932 :EIG00066: 0.8830932 0.9005228 0.9363300 0.9634682 0.9932142 :EIG00071: 1.0110227 1.0595187 1.0801285 1.0869712 1.0869712 :EIG00076: 1.1078512 1.1078512 1.1831301 1.2508899 1.2508899 :EIG00081: 1.2675062 1.3573991 1.4378500 1.4617550 1.4617550 :EIG00086: 1.5264646 1.5313611 1.5703373 1.5762629 1.5762629 :EIG00091: 1.6789334 1.6789334 1.6922041 1.7607926 1.8687790 :EIG00096: 1.9084270 1.9084270 1.9482897 1.9675844 1.9675844 :EIG00101: 1.9687495 1.9910493 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369599 0.421856 2.00000000 :BAN00039: 39 0.378314 0.439555 2.00000000 :BAN00040: 40 0.401657 0.441266 2.00000000 :BAN00041: 41 0.414047 0.458182 2.00000000 :BAN00042: 42 0.440500 0.494398 2.00000000 :BAN00043: 43 0.451317 0.527616 2.00000000 :BAN00044: 44 0.460397 0.546823 1.98151748 :BAN00045: 45 0.494346 0.557323 1.93401240 :BAN00046: 46 0.496442 0.557323 1.90535811 :BAN00047: 47 0.514551 0.657718 0.09567038 :BAN00048: 48 0.517825 0.681858 0.08344163 :BAN00049: 49 0.593390 0.754263 0.00000000 :BAN00050: 50 0.593857 0.754263 0.00000000 :BAN00051: 51 0.743786 0.835687 0.00000000 :BAN00052: 52 0.783612 0.837010 0.00000000 :BAN00053: 53 0.822430 0.842375 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1706 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.930092 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817006 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210700 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494123 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830160693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243228661 Ry :2S 001: 2S -59.166800542 Ry :2PP001: 2P* -50.869075663 Ry :2P 001: 2P -49.951647703 Ry :3S 001: 3S -5.836296412 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.988 0.000 0.000 -581.988 :1S 002: 1S -860.072594504 Ry :2S 002: 2S -108.204976658 Ry :2PP002: 2P* -96.561537189 Ry :2P 002: 2P -93.874252095 Ry :3S 002: 3S -12.961824914 Ry :3PP002: 3P* -9.050783688 Ry :3P 002: 3P -8.681732754 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.946 0.000 0.000 -764.946 :1S 004: 1S -2844.675300726 Ry :2S 004: 2S -451.659472740 Ry :2PP004: 2P* -425.873780228 Ry :2P 004: 2P -395.508427623 Ry :3S 004: 3S -95.664277240 Ry :3PP004: 3P* -84.798320199 Ry :3P 004: 3P -78.879831905 Ry :3DD004: 3D* -59.858001387 Ry :3D 004: 3D -58.591841792 Ry :4S 004: 4S -18.370145607 Ry :4PP004: 4P* -14.373335931 Ry :4P 004: 4P -13.115573004 Ry :4DD004: 4D* -6.567154314 Ry :4D 004: 4D -6.349039115 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866235 0.000000 14883.119815 14888.986050 :RTO002: 2 39.249498 0.000000 34991.570025 35030.819523 :RTO003: 3 15.200839 0.000000 304.050009 319.250847 :RTO004: 4 321.199720 0.000000 350518.813480 350840.013200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212936 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264640 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213204 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0004113 for atom 1 spin 1) 0.0001934 :BIG check (qbig,qrms,qtot) 0.137D-03 0.183D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10702 DISTAN 0.0001627 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001872 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0029 Expected 0.1148 Next 0.1129 All 1.0028 :INFO : Bounds 0.465D-01 0.200D+00 0.886D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 3.346 RED 1.003 PRED 0.115 NEXT 0.113 :INFO : DMIXM and Projections 0.465D-01 0.113D+00 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.981D-04 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.506D-04 |PRATT|= 0.378D-03 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.053 0.000 0.000 160.053 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 0.000 160.053 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 160.053000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.81534 *10**21 V / m**2 V20 TOT/SRF= 0.70610 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40767 0.00000 0.00000 -0.40767 0.00000 0.00000 0.00000 -0.40767 0.00000 0.00000 -0.40767 0.00000 0.00000 0.00000 0.81534 0.00000 0.00000 0.81534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86449 *10**21 V / m**2 V20 TOT/SRF= -1.61470 -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 0.93224 0.00000 0.00000 0.93224 0.00000 0.00000 0.00000 0.93224 0.00000 0.00000 0.93224 0.00000 0.00000 0.00000 -1.86449 0.00000 0.00000 -1.86449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08105 *10**21 V / m**2 V20 TOT/SRF= 0.93622 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 1.08105 0.00000 0.00000 1.08105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.51257 *10**21 V / m**2 V20 TOT/SRF= 3.04197 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75628 0.00000 0.00000 -1.75628 0.00000 0.00000 0.00000 -1.75628 0.00000 0.00000 -1.75628 0.00000 0.00000 0.00000 3.51257 0.00000 0.00000 3.51257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.035 0.000 0.000 742.035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.205 0.000 0.000 886.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654250E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214552E-02 :DEN : DENSITY INTEGRALS = -19163.459508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83429 v5,v5c,v5x -1.05153 -0.29120 -0.76033 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63482 v5,v5c,v5x 0.33452 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474695 -3.3474695 -3.3433656 -3.3433656 -3.3375618 :EIG00006: -3.3366902 -1.9686553 -1.9684129 -1.9678621 -1.9678621 :EIG00011: -1.9678048 -1.9678048 -1.9676612 -1.9676413 -1.9668318 :EIG00016: -1.9667862 -1.7310602 -1.7143928 -0.7939316 -0.6958096 :EIG00021: -0.5448374 -0.5448374 -0.5184667 -0.5097782 -0.5097782 :EIG00026: -0.4254114 -0.2544942 -0.1729360 0.2470254 0.2824505 :EIG00031: 0.2865241 0.3042922 0.3042922 0.3375694 0.3375694 :EIG00036: 0.3430393 0.3923440 0.4131009 0.4131009 0.4140483 :EIG00041: 0.4140483 0.4900054 0.5276138 0.5292122 0.5557720 :EIG00046: 0.5557720 0.5701170 0.6799596 0.7542622 0.7542622 :EIG00051: 0.7581938 0.7836114 0.8344304 0.8349523 0.8365561 :EIG00056: 0.8484520 0.8484520 0.8574199 0.8574199 0.8592618 :EIG00061: 0.8624866 0.8671622 0.8671622 0.8745365 0.8830931 :EIG00066: 0.8830931 0.9005228 0.9363299 0.9634684 0.9932142 :EIG00071: 1.0110229 1.0595186 1.0801288 1.0869712 1.0869712 :EIG00076: 1.1078514 1.1078514 1.1831305 1.2508900 1.2508900 :EIG00081: 1.2675065 1.3573990 1.4378498 1.4617549 1.4617549 :EIG00086: 1.5264643 1.5313613 1.5703367 1.5762627 1.5762627 :EIG00091: 1.6789338 1.6789338 1.6922036 1.7607924 1.8687790 :EIG00096: 1.9084267 1.9084267 1.9482896 1.9675845 1.9675845 :EIG00101: 1.9687495 1.9910496 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421857 2.00000000 :BAN00039: 39 0.378315 0.439555 2.00000000 :BAN00040: 40 0.401659 0.441266 2.00000000 :BAN00041: 41 0.414048 0.458182 2.00000000 :BAN00042: 42 0.440500 0.494398 2.00000000 :BAN00043: 43 0.451316 0.527616 2.00000000 :BAN00044: 44 0.460397 0.546823 1.98151767 :BAN00045: 45 0.494346 0.557323 1.93401248 :BAN00046: 46 0.496442 0.557323 1.90535867 :BAN00047: 47 0.514551 0.657718 0.09567006 :BAN00048: 48 0.517825 0.681858 0.08344111 :BAN00049: 49 0.593390 0.754262 0.00000000 :BAN00050: 50 0.593857 0.754262 0.00000000 :BAN00051: 51 0.743786 0.835687 0.00000000 :BAN00052: 52 0.783611 0.837010 0.00000000 :BAN00053: 53 0.822430 0.842375 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2968 1.2721 1.1706 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3615 0.3959 6.1207 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.929837 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.817011 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210713 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494066 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830145811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243229095 Ry :2S 001: 2S -59.166800740 Ry :2PP001: 2P* -50.869075896 Ry :2P 001: 2P -49.951647933 Ry :3S 001: 3S -5.836296309 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.982 0.000 0.000 -581.982 :1S 002: 1S -860.072593846 Ry :2S 002: 2S -108.204976271 Ry :2PP002: 2P* -96.561536744 Ry :2P 002: 2P -93.874251658 Ry :3S 002: 3S -12.961825313 Ry :3PP002: 3P* -9.050784090 Ry :3P 002: 3P -8.681733169 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544933210 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.884 0.000 0.000 -764.884 :1S 004: 1S -2844.675302151 Ry :2S 004: 2S -451.659473949 Ry :2PP004: 2P* -425.873781485 Ry :2P 004: 2P -395.508428863 Ry :3S 004: 3S -95.664278037 Ry :3PP004: 3P* -84.798321017 Ry :3P 004: 3P -78.879832702 Ry :3DD004: 3D* -59.858002240 Ry :3D 004: 3D -58.591842637 Ry :4S 004: 4S -18.370145960 Ry :4PP004: 4P* -14.373336269 Ry :4P 004: 4P -13.115573319 Ry :4DD004: 4D* -6.567154587 Ry :4D 004: 4D -6.349039381 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866234 0.000000 14883.119841 14888.986075 :RTO002: 2 39.249507 0.000000 34991.570031 35030.819538 :RTO003: 3 15.200831 0.000000 304.050008 319.250839 :RTO004: 4 321.199757 0.000000 350518.813458 350840.013215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212886 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000300 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0004105 for atom 1 spin 1) 0.0001944 :BIG check (qbig,qrms,qtot) 0.137D-03 0.182D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10703 DISTAN 0.0001616 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001865 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.9951 Expected 0.1129 Next 0.3877 All 0.9963 :INFO : Bounds 0.467D-01 0.200D+00 0.258D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 0.995 PRED 0.113 NEXT 0.388 :INFO : DMIXM and Projections 0.467D-01 0.388D+00 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.103D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.676D-02 |PRATT|= 0.379D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263771 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213243 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.053 0.000 0.000 160.053 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 0.000 160.053 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 160.053000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.82891 *10**21 V / m**2 V20 TOT/SRF= 0.71786 -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 -0.41446 0.00000 0.00000 -0.41446 0.00000 0.00000 0.00000 -0.41446 0.00000 0.00000 -0.41446 0.00000 0.00000 0.00000 0.82891 0.00000 0.00000 0.82891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.84710 *10**21 V / m**2 V20 TOT/SRF= -1.59963 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92355 0.00000 0.00000 0.92355 0.00000 0.00000 0.00000 0.92355 0.00000 0.00000 0.92355 0.00000 0.00000 0.00000 -1.84710 0.00000 0.00000 -1.84710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90200E-01 :EFG004: EFG = 3.50547 *10**21 V / m**2 V20 TOT/SRF= 3.03583 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75273 0.00000 0.00000 -1.75273 0.00000 0.00000 0.00000 -1.75273 0.00000 0.00000 -1.75273 0.00000 0.00000 0.00000 3.50547 0.00000 0.00000 3.50547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.545 0.000 0.000 741.545 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 886.588 0.000 0.000 886.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559572E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214338E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214338E-02 :DEN : DENSITY INTEGRALS = -19163.454455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19847 -0.83430 v5,v5c,v5x -1.05142 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474151 -3.3474151 -3.3433115 -3.3433115 -3.3375610 :EIG00006: -3.3366894 -1.9686693 -1.9684269 -1.9678796 -1.9678796 :EIG00011: -1.9678223 -1.9678223 -1.9676758 -1.9676559 -1.9668508 :EIG00016: -1.9668051 -1.7310922 -1.7144240 -0.7939687 -0.6958531 :EIG00021: -0.5448741 -0.5448741 -0.5184887 -0.5098137 -0.5098137 :EIG00026: -0.4254351 -0.2544630 -0.1729199 0.2470091 0.2824695 :EIG00031: 0.2864821 0.3042538 0.3042538 0.3375948 0.3375948 :EIG00036: 0.3430711 0.3924125 0.4131333 0.4131333 0.4140136 :EIG00041: 0.4140136 0.4900260 0.5276892 0.5292203 0.5558073 :EIG00046: 0.5558073 0.5701738 0.6799582 0.7542683 0.7542683 :EIG00051: 0.7581772 0.7835900 0.8344790 0.8349133 0.8365657 :EIG00056: 0.8484146 0.8484146 0.8573930 0.8573930 0.8592288 :EIG00061: 0.8624727 0.8671344 0.8671344 0.8745066 0.8830551 :EIG00066: 0.8830551 0.9004862 0.9363100 0.9634404 0.9931996 :EIG00071: 1.0109827 1.0595291 1.0801082 1.0869758 1.0869758 :EIG00076: 1.1078426 1.1078426 1.1831106 1.2508858 1.2508858 :EIG00081: 1.2674958 1.3574102 1.4378509 1.4617533 1.4617533 :EIG00086: 1.5264922 1.5313497 1.5703601 1.5762806 1.5762806 :EIG00091: 1.6789124 1.6789124 1.6922589 1.7607933 1.8687903 :EIG00096: 1.9084431 1.9084431 1.9482718 1.9675759 1.9675759 :EIG00101: 1.9687475 1.9910369 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421823 2.00000000 :BAN00039: 39 0.378318 0.439587 2.00000000 :BAN00040: 40 0.401625 0.441308 2.00000000 :BAN00041: 41 0.414014 0.458236 2.00000000 :BAN00042: 42 0.440546 0.494418 2.00000000 :BAN00043: 43 0.451334 0.527692 2.00000000 :BAN00044: 44 0.460402 0.546827 1.98154701 :BAN00045: 45 0.494408 0.557358 1.93398464 :BAN00046: 46 0.496479 0.557358 1.90543750 :BAN00047: 47 0.514604 0.657732 0.09563219 :BAN00048: 48 0.517867 0.681861 0.08339866 :BAN00049: 49 0.593429 0.754268 0.00000000 :BAN00050: 50 0.593896 0.754268 0.00000000 :BAN00051: 51 0.743788 0.835656 0.00000000 :BAN00052: 52 0.783590 0.836972 0.00000000 :BAN00053: 53 0.822404 0.842339 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04046 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1928 0.0261 2.1184 4.3053 0.0000 1.2968 1.2718 1.1705 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3959 6.1205 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.914728 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.819787 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210724 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499125 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.492515 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830198226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1358994897 = 26.1697019022 sum_i Sigma_oo(i)*n(i)/2= 81.8933863328 *n/2= 81.9181620395 :EORB -0.702979690332 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243234793 Ry :2S 001: 2S -59.166813642 Ry :2PP001: 2P* -50.869088742 Ry :2P 001: 2P -49.951660782 Ry :3S 001: 3S -5.836263152 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.029 0.000 0.000 -582.029 :1S 002: 1S -860.072623839 Ry :2S 002: 2S -108.204997491 Ry :2PP002: 2P* -96.561559029 Ry :2P 002: 2P -93.874273799 Ry :3S 002: 3S -12.961843731 Ry :3PP002: 3P* -9.050802372 Ry :3P 002: 3P -8.681751406 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544968814 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.197 0.000 0.000 -765.197 :1S 004: 1S -2844.675357282 Ry :2S 004: 2S -451.659525711 Ry :2PP004: 2P* -425.873834030 Ry :2P 004: 2P -395.508481136 Ry :3S 004: 3S -95.664322407 Ry :3PP004: 3P* -84.798365759 Ry :3P 004: 3P -78.879877049 Ry :3DD004: 3D* -59.858047652 Ry :3D 004: 3D -58.591887910 Ry :4S 004: 4S -18.370181778 Ry :4PP004: 4P* -14.373371903 Ry :4P 004: 4P -13.115608624 Ry :4DD004: 4D* -6.567189427 Ry :4D 004: 4D -6.349074122 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865721 0.000000 14883.120654 14888.986375 :RTO002: 2 39.249689 0.000000 34991.570519 35030.820208 :RTO003: 3 15.200821 0.000000 304.050002 319.250823 :RTO004: 4 321.200003 0.000000 350518.812786 350840.012788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263771 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213243 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0001509 for atom 2 spin 1) 0.0000895 :BIG check (qbig,qrms,qtot) 0.503D-04 0.723D-04 0.895D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10816 DISTAN 0.0001046 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000611 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.5129 Expected 0.3877 Next 0.9881 All 0.3582 :INFO : Bounds 0.934D-01 0.200D+00 0.101D+00 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 3.344 RED 0.513 PRED 0.388 NEXT 0.988 :INFO : DMIXM and Projections 0.934D-01 0.988D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.127D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.271D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.482914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.516 0.000 0.000 159.516 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 0.000 159.516 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 159.516000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.83110 *10**21 V / m**2 V20 TOT/SRF= 0.71975 -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 -0.41555 0.00000 0.00000 -0.41555 0.00000 0.00000 0.00000 -0.41555 0.00000 0.00000 -0.41555 0.00000 0.00000 0.00000 0.83110 0.00000 0.00000 0.83110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84813 *10**21 V / m**2 V20 TOT/SRF= -1.60053 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92407 0.00000 0.00000 0.92407 0.00000 0.00000 0.00000 0.92407 0.00000 0.00000 0.92407 0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 -1.84813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90203E-01 :EFG004: EFG = 3.50575 *10**21 V / m**2 V20 TOT/SRF= 3.03607 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75287 0.00000 0.00000 -1.75287 0.00000 0.00000 0.00000 -1.75287 0.00000 0.00000 -1.75287 0.00000 0.00000 0.00000 3.50575 0.00000 0.00000 3.50575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.642 0.000 0.000 741.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.290 0.000 0.000 886.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654626E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :DEN : DENSITY INTEGRALS = -19163.453894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05142 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474142 -3.3474142 -3.3433105 -3.3433105 -3.3375667 :EIG00006: -3.3366951 -1.9686866 -1.9684443 -1.9678965 -1.9678965 :EIG00011: -1.9678392 -1.9678392 -1.9676932 -1.9676733 -1.9668675 :EIG00016: -1.9668218 -1.7310879 -1.7144197 -0.7939654 -0.6958498 :EIG00021: -0.5448703 -0.5448703 -0.5184849 -0.5098101 -0.5098101 :EIG00026: -0.4254321 -0.2544699 -0.1729288 0.2470096 0.2824644 :EIG00031: 0.2864844 0.3042569 0.3042569 0.3375908 0.3375908 :EIG00036: 0.3430710 0.3924133 0.4131279 0.4131279 0.4140165 :EIG00041: 0.4140165 0.4900223 0.5276907 0.5292163 0.5558042 :EIG00046: 0.5558042 0.5701755 0.6799553 0.7542630 0.7542630 :EIG00051: 0.7581768 0.7835913 0.8344775 0.8349192 0.8365634 :EIG00056: 0.8484197 0.8484197 0.8573974 0.8573974 0.8592335 :EIG00061: 0.8624757 0.8671395 0.8671395 0.8745111 0.8830606 :EIG00066: 0.8830606 0.9004880 0.9363136 0.9634424 0.9932007 :EIG00071: 1.0109854 1.0595284 1.0801077 1.0869753 1.0869753 :EIG00076: 1.1078436 1.1078436 1.1831101 1.2508842 1.2508842 :EIG00081: 1.2674956 1.3574093 1.4378466 1.4617518 1.4617518 :EIG00086: 1.5264888 1.5313482 1.5703556 1.5762798 1.5762798 :EIG00091: 1.6789114 1.6789114 1.6922560 1.7607917 1.8687893 :EIG00096: 1.9084415 1.9084415 1.9482711 1.9675736 1.9675736 :EIG00101: 1.9687469 1.9910388 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369618 0.421826 2.00000000 :BAN00039: 39 0.378318 0.439584 2.00000000 :BAN00040: 40 0.401628 0.441306 2.00000000 :BAN00041: 41 0.414017 0.458235 2.00000000 :BAN00042: 42 0.440544 0.494415 2.00000000 :BAN00043: 43 0.451330 0.527693 2.00000000 :BAN00044: 44 0.460398 0.546823 1.98154900 :BAN00045: 45 0.494408 0.557354 1.93398401 :BAN00046: 46 0.496477 0.557354 1.90544408 :BAN00047: 47 0.514604 0.657729 0.09562876 :BAN00048: 48 0.517865 0.681858 0.08339415 :BAN00049: 49 0.593428 0.754263 0.00000000 :BAN00050: 50 0.593895 0.754263 0.00000000 :BAN00051: 51 0.743784 0.835660 0.00000000 :BAN00052: 52 0.783591 0.836977 0.00000000 :BAN00053: 53 0.822407 0.842344 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04046 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1932 0.0261 2.1184 4.3053 0.0000 1.2977 1.2688 1.1691 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.719221 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846202 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208777 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498978 :PCS004: PARTIAL 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486955 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832142380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243239029 Ry :2S 001: 2S -59.166817577 Ry :2PP001: 2P* -50.869092767 Ry :2P 001: 2P -49.951664797 Ry :3S 001: 3S -5.836264532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.106 0.000 0.000 -582.106 :1S 002: 1S -860.072643305 Ry :2S 002: 2S -108.205016052 Ry :2PP002: 2P* -96.561577714 Ry :2P 002: 2P -93.874292468 Ry :3S 002: 3S -12.961861146 Ry :3PP002: 3P* -9.050819745 Ry :3P 002: 3P -8.681768742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544967298 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.931 0.000 0.000 -764.931 :1S 004: 1S -2844.675353243 Ry :2S 004: 2S -451.659520839 Ry :2PP004: 2P* -425.873829329 Ry :2P 004: 2P -395.508476374 Ry :3S 004: 3S -95.664316275 Ry :3PP004: 3P* -84.798359685 Ry :3P 004: 3P -78.879870926 Ry :3DD004: 3D* -59.858041673 Ry :3D 004: 3D -58.591881912 Ry :4S 004: 4S -18.370175440 Ry :4PP004: 4P* -14.373365599 Ry :4P 004: 4P -13.115602352 Ry :4DD004: 4D* -6.567183262 Ry :4D 004: 4D -6.349067971 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865081 0.000000 14883.120655 14888.985737 :RTO002: 2 39.249632 0.000000 34991.570547 35030.820178 :RTO003: 3 15.200808 0.000000 304.050005 319.250813 :RTO004: 4 321.198726 0.000000 350518.813265 350840.011990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000362 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0005376 for atom 1 spin 1) 0.0002189 :BIG check (qbig,qrms,qtot) 0.179D-03 0.210D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10792 DISTAN 0.0001823 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002553 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 3.1997 Expected 0.9881 Next 0.2215 All 3.7737 :INFO : Bounds 0.467D-01 0.200D+00 0.451D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.379 RED 3.200 PRED 0.988 NEXT 0.222 :INFO : DMIXM and Projections 0.467D-01 0.222D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.111D-03 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.450D-03 |PRATT|= 0.512D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263743 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.536 0.000 0.000 159.536 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 0.000 159.536 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 159.536000000 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 -------- --------- :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 = 0.55093E+00 :EFG001: EFG = 0.82743 *10**21 V / m**2 V20 TOT/SRF= 0.71657 -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 -0.41371 0.00000 0.00000 -0.41371 0.00000 0.00000 0.00000 -0.41371 0.00000 0.00000 -0.41371 0.00000 0.00000 0.00000 0.82743 0.00000 0.00000 0.82743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.85005 *10**21 V / m**2 V20 TOT/SRF= -1.60219 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92503 0.00000 0.00000 0.92503 0.00000 0.00000 0.00000 0.92503 0.00000 0.00000 0.92503 0.00000 0.00000 0.00000 -1.85005 0.00000 0.00000 -1.85005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.07941 *10**21 V / m**2 V20 TOT/SRF= 0.93479 -0.09372 V22 TOT/SRF= 0.00000 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 1.07941 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 = 0.90193E-01 :EFG004: EFG = 3.50681 *10**21 V / m**2 V20 TOT/SRF= 3.03698 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 3.50681 0.00000 0.00000 3.50681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.369 0.000 0.000 741.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.643 0.000 0.000 886.643 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214445E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214445E-02 :DEN : DENSITY INTEGRALS = -19163.453403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83429 v5,v5c,v5x -1.05141 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474156 -3.3474156 -3.3433120 -3.3433120 -3.3375552 :EIG00006: -3.3366836 -1.9686715 -1.9684291 -1.9678814 -1.9678814 :EIG00011: -1.9678241 -1.9678241 -1.9676780 -1.9676581 -1.9668523 :EIG00016: -1.9668067 -1.7310992 -1.7144309 -0.7939747 -0.6958590 :EIG00021: -0.5448810 -0.5448810 -0.5184948 -0.5098206 -0.5098206 :EIG00026: -0.4254406 -0.2544614 -0.1729192 0.2470049 0.2824709 :EIG00031: 0.2864756 0.3042484 0.3042484 0.3375976 0.3375976 :EIG00036: 0.3430707 0.3924143 0.4131362 0.4131362 0.4140091 :EIG00041: 0.4140091 0.4900309 0.5276892 0.5292232 0.5558109 :EIG00046: 0.5558109 0.5701744 0.6799561 0.7542688 0.7542688 :EIG00051: 0.7581743 0.7835856 0.8344785 0.8349059 0.8365646 :EIG00056: 0.8484075 0.8484075 0.8573861 0.8573861 0.8592221 :EIG00061: 0.8624667 0.8671274 0.8671274 0.8744994 0.8830482 :EIG00066: 0.8830482 0.9004800 0.9363054 0.9634348 0.9931963 :EIG00071: 1.0109762 1.0595291 1.0801054 1.0869740 1.0869740 :EIG00076: 1.1078393 1.1078393 1.1831073 1.2508832 1.2508832 :EIG00081: 1.2674935 1.3574094 1.4378503 1.4617510 1.4617510 :EIG00086: 1.5264940 1.5313443 1.5703625 1.5762816 1.5762816 :EIG00091: 1.6789083 1.6789083 1.6922612 1.7607919 1.8687901 :EIG00096: 1.9084430 1.9084430 1.9482689 1.9675739 1.9675739 :EIG00101: 1.9687447 1.9910332 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421818 2.00000000 :BAN00039: 39 0.378316 0.439590 2.00000000 :BAN00040: 40 0.401620 0.441313 2.00000000 :BAN00041: 41 0.414009 0.458238 2.00000000 :BAN00042: 42 0.440550 0.494423 2.00000000 :BAN00043: 43 0.451335 0.527692 2.00000000 :BAN00044: 44 0.460401 0.546829 1.98154525 :BAN00045: 45 0.494409 0.557361 1.93397923 :BAN00046: 46 0.496482 0.557361 1.90543270 :BAN00047: 47 0.514604 0.657732 0.09563675 :BAN00048: 48 0.517869 0.681859 0.08340607 :BAN00049: 49 0.593431 0.754269 0.00000000 :BAN00050: 50 0.593898 0.754269 0.00000000 :BAN00051: 51 0.743788 0.835649 0.00000000 :BAN00052: 52 0.783586 0.836964 0.00000000 :BAN00053: 53 0.822399 0.842332 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04046 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044495 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1932 0.0261 2.1184 4.3053 0.0000 1.2977 1.2689 1.1691 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.723452 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3956 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846151 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208696 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 0.3839 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486963 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831939050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243248834 Ry :2S 001: 2S -59.166823246 Ry :2PP001: 2P* -50.869099077 Ry :2P 001: 2P -49.951671047 Ry :3S 001: 3S -5.836262104 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.922 0.000 0.000 -581.922 :1S 002: 1S -860.072627638 Ry :2S 002: 2S -108.205001082 Ry :2PP002: 2P* -96.561562686 Ry :2P 002: 2P -93.874277448 Ry :3S 002: 3S -12.961845741 Ry :3PP002: 3P* -9.050804364 Ry :3P 002: 3P -8.681753359 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544971145 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.222 0.000 0.000 -765.222 :1S 004: 1S -2844.675362471 Ry :2S 004: 2S -451.659530983 Ry :2PP004: 2P* -425.873839262 Ry :2P 004: 2P -395.508486380 Ry :3S 004: 3S -95.664328270 Ry :3PP004: 3P* -84.798371591 Ry :3P 004: 3P -78.879882918 Ry :3DD004: 3D* -59.858053419 Ry :3D 004: 3D -58.591893689 Ry :4S 004: 4S -18.370188640 Ry :4PP004: 4P* -14.373378784 Ry :4P 004: 4P -13.115615541 Ry :4DD004: 4D* -6.567196381 Ry :4D 004: 4D -6.349081085 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865055 0.000000 14883.120875 14888.985930 :RTO002: 2 39.249397 0.000000 34991.570540 35030.819936 :RTO003: 3 15.200795 0.000000 304.049998 319.250793 :RTO004: 4 321.198990 0.000000 350518.813137 350840.012126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260778 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212952 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263743 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0005175 for atom 1 spin 1) 0.0002191 :BIG check (qbig,qrms,qtot) 0.172D-03 0.208D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10780 DISTAN 0.0001776 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002447 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9662 Expected 0.2215 Next 0.2065 All 0.9592 :INFO : Bounds 0.487D-01 0.200D+00 0.484D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.409 RED 0.966 PRED 0.222 NEXT 0.207 :INFO : DMIXM and Projections 0.487D-01 0.207D+00 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.114D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.512D-03 ANGLE= 133.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263487 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213245 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.447 0.000 0.000 159.447 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 0.000 159.447 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 159.447000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.84093 *10**21 V / m**2 V20 TOT/SRF= 0.72826 -0.03477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42046 0.00000 0.00000 -0.42046 0.00000 0.00000 0.00000 -0.42046 0.00000 0.00000 -0.42046 0.00000 0.00000 0.00000 0.84093 0.00000 0.00000 0.84093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84716 *10**21 V / m**2 V20 TOT/SRF= -1.59969 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92358 0.00000 0.00000 0.92358 0.00000 0.00000 0.00000 0.92358 0.00000 0.00000 0.92358 0.00000 0.00000 0.00000 -1.84716 0.00000 0.00000 -1.84716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07876 *10**21 V / m**2 V20 TOT/SRF= 0.93423 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90216E-01 :EFG004: EFG = 3.50449 *10**21 V / m**2 V20 TOT/SRF= 3.03498 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75225 0.00000 0.00000 -1.75225 0.00000 0.00000 0.00000 -1.75225 0.00000 0.00000 -1.75225 0.00000 0.00000 0.00000 3.50449 0.00000 0.00000 3.50449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.020 0.000 0.000 742.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.780 0.000 0.000 885.780 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214371E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214371E-02 :DEN : DENSITY INTEGRALS = -19163.454675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05141 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474075 -3.3474075 -3.3433038 -3.3433038 -3.3375990 :EIG00006: -3.3367275 -1.9687061 -1.9684637 -1.9679154 -1.9679154 :EIG00011: -1.9678581 -1.9678581 -1.9677127 -1.9676927 -1.9668862 :EIG00016: -1.9668405 -1.7310720 -1.7144040 -0.7939506 -0.6958342 :EIG00021: -0.5448554 -0.5448554 -0.5184708 -0.5097955 -0.5097955 :EIG00026: -0.4254193 -0.2544810 -0.1729412 0.2470183 0.2824547 :EIG00031: 0.2864986 0.3042706 0.3042706 0.3375785 0.3375785 :EIG00036: 0.3430743 0.3924185 0.4131146 0.4131146 0.4140285 :EIG00041: 0.4140285 0.4900016 0.5276987 0.5292005 0.5557908 :EIG00046: 0.5557908 0.5701849 0.6799554 0.7542527 0.7542527 :EIG00051: 0.7581788 0.7835992 0.8344779 0.8349381 0.8365615 :EIG00056: 0.8484370 0.8484370 0.8574136 0.8574136 0.8592496 :EIG00061: 0.8624884 0.8671568 0.8671568 0.8745283 0.8830782 :EIG00066: 0.8830782 0.9004993 0.9363245 0.9634534 0.9932063 :EIG00071: 1.0109983 1.0595260 1.0801117 1.0869785 1.0869785 :EIG00076: 1.1078498 1.1078498 1.1831144 1.2508866 1.2508866 :EIG00081: 1.2674974 1.3574099 1.4378429 1.4617538 1.4617538 :EIG00086: 1.5264831 1.5313542 1.5703456 1.5762767 1.5762767 :EIG00091: 1.6789167 1.6789167 1.6922465 1.7607918 1.8687869 :EIG00096: 1.9084389 1.9084389 1.9482736 1.9675739 1.9675739 :EIG00101: 1.9687500 1.9910483 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369615 0.421839 2.00000000 :BAN00039: 39 0.378325 0.439571 2.00000000 :BAN00040: 40 0.401641 0.441292 2.00000000 :BAN00041: 41 0.414028 0.458233 2.00000000 :BAN00042: 42 0.440534 0.494394 2.00000000 :BAN00043: 43 0.451320 0.527701 2.00000000 :BAN00044: 44 0.460395 0.546810 1.98156032 :BAN00045: 45 0.494407 0.557342 1.93399487 :BAN00046: 46 0.496468 0.557342 1.90547568 :BAN00047: 47 0.514607 0.657723 0.09560854 :BAN00048: 48 0.517858 0.681858 0.08336059 :BAN00049: 49 0.593424 0.754253 0.00000000 :BAN00050: 50 0.593891 0.754253 0.00000000 :BAN00051: 51 0.743775 0.835676 0.00000000 :BAN00052: 52 0.783599 0.836995 0.00000000 :BAN00053: 53 0.822418 0.842361 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3053 0.0000 1.2978 1.2687 1.1690 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.706682 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846107 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208895 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486910 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832400394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243243148 Ry :2S 001: 2S -59.166820004 Ry :2PP001: 2P* -50.869095311 Ry :2P 001: 2P -49.951667334 Ry :3S 001: 3S -5.836270327 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.356 0.000 0.000 -582.356 :1S 002: 1S -860.072664703 Ry :2S 002: 2S -108.205036673 Ry :2PP002: 2P* -96.561598437 Ry :2P 002: 2P -93.874313176 Ry :3S 002: 3S -12.961880627 Ry :3PP002: 3P* -9.050839171 Ry :3P 002: 3P -8.681788134 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954485 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.502 0.000 0.000 -764.502 :1S 004: 1S -2844.675334771 Ry :2S 004: 2S -451.659501907 Ry :2PP004: 2P* -425.873810512 Ry :2P 004: 2P -395.508457517 Ry :3S 004: 3S -95.664296441 Ry :3PP004: 3P* -84.798339890 Ry :3P 004: 3P -78.879851101 Ry :3DD004: 3D* -59.858021953 Ry :3D 004: 3D -58.591862179 Ry :4S 004: 4S -18.370155845 Ry :4PP004: 4P* -14.373346076 Ry :4P 004: 4P -13.115582906 Ry :4DD004: 4D* -6.567164042 Ry :4D 004: 4D -6.349048783 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865126 0.000000 14883.120583 14888.985709 :RTO002: 2 39.249899 0.000000 34991.570649 35030.820547 :RTO003: 3 15.200810 0.000000 304.050010 319.250820 :RTO004: 4 321.198365 0.000000 350518.812958 350840.011324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261238 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263487 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213245 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0005756 for atom 1 spin 1) 0.0002291 :BIG check (qbig,qrms,qtot) 0.192D-03 0.220D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10807 DISTAN 0.0001922 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002813 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 1.1165 Expected 0.2065 Next 0.1956 All 1.1461 :INFO : Bounds 0.425D-01 0.200D+00 0.511D+00 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 3.452 RED 1.116 PRED 0.207 NEXT 0.196 :INFO : DMIXM and Projections 0.425D-01 0.196D+00 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.109D-03 ANGLE= 127.0 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.513D-03 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431984 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213234 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.664 0.000 0.000 159.664 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.278 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.664 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.278000000 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 = 0.55091E+00 :EFG001: EFG = 0.84207 *10**21 V / m**2 V20 TOT/SRF= 0.72926 -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 -0.42104 0.00000 0.00000 -0.42104 0.00000 0.00000 0.00000 -0.42104 0.00000 0.00000 -0.42104 0.00000 0.00000 0.00000 0.84207 0.00000 0.00000 0.84207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84471 *10**21 V / m**2 V20 TOT/SRF= -1.59757 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92235 0.00000 0.00000 0.92235 0.00000 0.00000 0.00000 0.92235 0.00000 0.00000 0.92235 0.00000 0.00000 0.00000 -1.84471 0.00000 0.00000 -1.84471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07825 *10**21 V / m**2 V20 TOT/SRF= 0.93379 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90212E-01 :EFG004: EFG = 3.50368 *10**21 V / m**2 V20 TOT/SRF= 3.03428 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75184 0.00000 0.00000 -1.75184 0.00000 0.00000 0.00000 -1.75184 0.00000 0.00000 -1.75184 0.00000 0.00000 0.00000 3.50368 0.00000 0.00000 3.50368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.926 0.000 0.000 741.926 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.050 0.000 0.000 886.050 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654714E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214310E-02 :DEN : DENSITY INTEGRALS = -19163.454633 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05140 -0.29108 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474013 -3.3474013 -3.3432975 -3.3432975 -3.3375973 :EIG00006: -3.3367258 -1.9686924 -1.9684500 -1.9679021 -1.9679021 :EIG00011: -1.9678448 -1.9678448 -1.9676990 -1.9676791 -1.9668731 :EIG00016: -1.9668274 -1.7310776 -1.7144095 -0.7939550 -0.6958389 :EIG00021: -0.5448607 -0.5448607 -0.5184751 -0.5098006 -0.5098006 :EIG00026: -0.4254230 -0.2544735 -0.1729331 0.2470178 0.2824601 :EIG00031: 0.2864948 0.3042663 0.3042663 0.3375829 0.3375829 :EIG00036: 0.3430778 0.3924261 0.4131207 0.4131207 0.4140245 :EIG00041: 0.4140245 0.4900046 0.5277057 0.5292033 0.5557953 :EIG00046: 0.5557953 0.5701917 0.6799579 0.7542569 0.7542569 :EIG00051: 0.7581776 0.7835962 0.8344835 0.8349305 0.8365637 :EIG00056: 0.8484298 0.8484298 0.8574078 0.8574078 0.8592430 :EIG00061: 0.8624845 0.8671503 0.8671503 0.8745223 0.8830706 :EIG00066: 0.8830706 0.9004955 0.9363197 0.9634502 0.9932036 :EIG00071: 1.0109936 1.0595271 1.0801109 1.0869797 1.0869797 :EIG00076: 1.1078484 1.1078484 1.1831137 1.2508878 1.2508878 :EIG00081: 1.2674964 1.3574116 1.4378467 1.4617552 1.4617552 :EIG00086: 1.5264882 1.5313547 1.5703502 1.5762785 1.5762785 :EIG00091: 1.6789164 1.6789164 1.6922520 1.7607931 1.8687878 :EIG00096: 1.9084409 1.9084409 1.9482728 1.9675754 1.9675754 :EIG00101: 1.9687504 1.9910469 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369619 0.421836 2.00000000 :BAN00039: 39 0.378326 0.439575 2.00000000 :BAN00040: 40 0.401637 0.441296 2.00000000 :BAN00041: 41 0.414024 0.458238 2.00000000 :BAN00042: 42 0.440538 0.494397 2.00000000 :BAN00043: 43 0.451324 0.527708 2.00000000 :BAN00044: 44 0.460399 0.546813 1.98155993 :BAN00045: 45 0.494413 0.557346 1.93398916 :BAN00046: 46 0.496473 0.557346 1.90547300 :BAN00047: 47 0.514612 0.657727 0.09560348 :BAN00048: 48 0.517863 0.681861 0.08335468 :BAN00049: 49 0.593430 0.754257 0.00000000 :BAN00050: 50 0.593896 0.754257 0.00000000 :BAN00051: 51 0.743778 0.835670 0.00000000 :BAN00052: 52 0.783596 0.836987 0.00000000 :BAN00053: 53 0.822414 0.842354 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3053 0.0000 1.2978 1.2687 1.1690 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.705464 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603110.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846156 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421284 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208886 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 0.3839 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.487086 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832063095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243237619 Ry :2S 001: 2S -59.166814989 Ry :2PP001: 2P* -50.869090212 Ry :2P 001: 2P -49.951662245 Ry :3S 001: 3S -5.836265611 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.316 0.000 0.000 -582.316 :1S 002: 1S -860.072649072 Ry :2S 002: 2S -108.205021503 Ry :2PP002: 2P* -96.561583182 Ry :2P 002: 2P -93.874297932 Ry :3S 002: 3S -12.961866949 Ry :3PP002: 3P* -9.050825530 Ry :3P 002: 3P -8.681774535 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544957807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.746 0.000 0.000 -764.746 :1S 004: 1S -2844.675348768 Ry :2S 004: 2S -451.659515261 Ry :2PP004: 2P* -425.873824020 Ry :2P 004: 2P -395.508470972 Ry :3S 004: 3S -95.664308188 Ry :3PP004: 3P* -84.798351721 Ry :3P 004: 3P -78.879862837 Ry :3DD004: 3D* -59.858033936 Ry :3D 004: 3D -58.591874130 Ry :4S 004: 4S -18.370164963 Ry :4PP004: 4P* -14.373355091 Ry :4P 004: 4P -13.115591772 Ry :4DD004: 4D* -6.567172624 Ry :4D 004: 4D -6.349057315 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865118 0.000000 14883.120551 14888.985669 :RTO002: 2 39.249702 0.000000 34991.570599 35030.820301 :RTO003: 3 15.200808 0.000000 304.050008 319.250816 :RTO004: 4 321.198572 0.000000 350518.813047 350840.011618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212839 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431984 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213234 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965527 :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 = 0.0002374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000747 :DIS : CHARGE DISTANCE ( 0.0005809 for atom 1 spin 1) 0.0002337 :BIG check (qbig,qrms,qtot) 0.194D-03 0.224D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10829 DISTAN 0.0002028 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002849 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 1.0341 Expected 0.1956 Next 0.1184 All 1.0149 :INFO : Bounds 0.419D-01 0.200D+00 0.844D+00 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 3.486 RED 1.034 PRED 0.196 NEXT 0.118 :INFO : DMIXM and Projections 0.419D-01 0.118D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.115D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.513D-03 ANGLE= 79.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213354 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.610 0.000 0.000 159.610 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.304 0.000 0.000 121.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.610 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.304000000 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 = 0.55090E+00 :EFG001: EFG = 0.84316 *10**21 V / m**2 V20 TOT/SRF= 0.73020 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42158 0.00000 0.00000 -0.42158 0.00000 0.00000 0.00000 -0.42158 0.00000 0.00000 -0.42158 0.00000 0.00000 0.00000 0.84316 0.00000 0.00000 0.84316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85366 *10**21 V / m**2 V20 TOT/SRF= -1.60531 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92683 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 0.92683 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 -1.85366 0.00000 0.00000 -1.85366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08041 *10**21 V / m**2 V20 TOT/SRF= 0.93566 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 1.08041 0.00000 0.00000 1.08041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90219E-01 :EFG004: EFG = 3.50699 *10**21 V / m**2 V20 TOT/SRF= 3.03714 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75349 0.00000 0.00000 -1.75349 0.00000 0.00000 0.00000 -1.75349 0.00000 0.00000 -1.75349 0.00000 0.00000 0.00000 3.50699 0.00000 0.00000 3.50699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.097 0.000 0.000 742.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.007 0.000 0.000 885.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558012E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558012E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654334E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214635E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214635E-02 :DEN : DENSITY INTEGRALS = -19163.452798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05142 -0.29109 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474178 -3.3474178 -3.3433141 -3.3433141 -3.3376145 :EIG00006: -3.3367429 -1.9687448 -1.9685024 -1.9679524 -1.9679524 :EIG00011: -1.9678951 -1.9678951 -1.9677512 -1.9677313 -1.9669226 :EIG00016: -1.9668769 -1.7310645 -1.7143968 -0.7939410 -0.6958221 :EIG00021: -0.5448485 -0.5448485 -0.5184650 -0.5097890 -0.5097890 :EIG00026: -0.4254131 -0.2544989 -0.1729632 0.2470190 0.2824406 :EIG00031: 0.2865063 0.3042804 0.3042804 0.3375668 0.3375668 :EIG00036: 0.3430699 0.3924094 0.4130994 0.4130994 0.4140382 :EIG00041: 0.4140382 0.4899894 0.5276898 0.5291883 0.5557789 :EIG00046: 0.5557789 0.5701768 0.6799472 0.7542377 0.7542377 :EIG00051: 0.7581758 0.7836001 0.8344674 0.8349496 0.8365545 :EIG00056: 0.8484465 0.8484465 0.8574204 0.8574204 0.8592577 :EIG00061: 0.8624913 0.8671651 0.8671651 0.8745354 0.8830886 :EIG00066: 0.8830886 0.9005023 0.9363302 0.9634562 0.9932073 :EIG00071: 1.0110035 1.0595226 1.0801108 1.0869752 1.0869752 :EIG00076: 1.1078507 1.1078507 1.1831131 1.2508815 1.2508815 :EIG00081: 1.2674965 1.3574058 1.4378316 1.4617485 1.4617485 :EIG00086: 1.5264718 1.5313479 1.5703340 1.5762731 1.5762731 :EIG00091: 1.6789138 1.6789138 1.6922360 1.7607858 1.8687837 :EIG00096: 1.9084331 1.9084331 1.9482708 1.9675680 1.9675680 :EIG00101: 1.9687468 1.9910503 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369606 0.421848 2.00000000 :BAN00039: 39 0.378325 0.439560 2.00000000 :BAN00040: 40 0.401650 0.441282 2.00000000 :BAN00041: 41 0.414038 0.458223 2.00000000 :BAN00042: 42 0.440525 0.494382 2.00000000 :BAN00043: 43 0.451309 0.527692 2.00000000 :BAN00044: 44 0.460386 0.546799 1.98156154 :BAN00045: 45 0.494398 0.557330 1.93399547 :BAN00046: 46 0.496457 0.557330 1.90548045 :BAN00047: 47 0.514597 0.657711 0.09560626 :BAN00048: 48 0.517848 0.681849 0.08335627 :BAN00049: 49 0.593414 0.754238 0.00000000 :BAN00050: 50 0.593880 0.754238 0.00000000 :BAN00051: 51 0.743761 0.835684 0.00000000 :BAN00052: 52 0.783600 0.837005 0.00000000 :BAN00053: 53 0.822422 0.842370 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3053 0.0000 1.2978 1.2687 1.1690 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.704531 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846021 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421259 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208916 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486204 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833403778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243269584 Ry :2S 001: 2S -59.166843766 Ry :2PP001: 2P* -50.869119630 Ry :2P 001: 2P -49.951691593 Ry :3S 001: 3S -5.836282998 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.405 0.000 0.000 -582.405 :1S 002: 1S -860.072705195 Ry :2S 002: 2S -108.205076284 Ry :2PP002: 2P* -96.561638164 Ry :2P 002: 2P -93.874352888 Ry :3S 002: 3S -12.961918746 Ry :3PP002: 3P* -9.050877216 Ry :3P 002: 3P -8.681826109 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544939998 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.795 0.000 0.000 -763.795 :1S 004: 1S -2844.675326934 Ry :2S 004: 2S -451.659492220 Ry :2PP004: 2P* -425.873801183 Ry :2P 004: 2P -395.508448058 Ry :3S 004: 3S -95.664284388 Ry :3PP004: 3P* -84.798327943 Ry :3P 004: 3P -78.879839074 Ry :3DD004: 3D* -59.858010165 Ry :3D 004: 3D -58.591850358 Ry :4S 004: 4S -18.370144142 Ry :4PP004: 4P* -14.373334458 Ry :4P 004: 4P -13.115571383 Ry :4DD004: 4D* -6.567152764 Ry :4D 004: 4D -6.349037541 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865069 0.000000 14883.120743 14888.985812 :RTO002: 2 39.250467 0.000000 34991.570661 35030.821128 :RTO003: 3 15.200787 0.000000 304.050010 319.250797 :RTO004: 4 321.198074 0.000000 350518.814337 350840.012411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212593 :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= 12.4250795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213354 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001077 :DIS : CHARGE DISTANCE ( 0.0005158 for atom 1 spin 1) 0.0002050 :BIG check (qbig,qrms,qtot) 0.172D-03 0.193D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10715 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002822 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.9002 Expected 0.1184 Next 0.0951 All 0.9814 :INFO : Bounds 0.426D-01 0.200D+00 0.105D+01 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 0.900 PRED 0.118 NEXT 0.095 :INFO : DMIXM and Projections 0.426D-01 0.951D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.952D-04 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.513D-03 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213405 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.692 0.000 0.000 159.692 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.212 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.692 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.692000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.212000000 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 = 0.55091E+00 :EFG001: EFG = 0.84696 *10**21 V / m**2 V20 TOT/SRF= 0.73349 -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 -0.42348 0.00000 0.00000 -0.42348 0.00000 0.00000 0.00000 -0.42348 0.00000 0.00000 -0.42348 0.00000 0.00000 0.00000 0.84696 0.00000 0.00000 0.84696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85238 *10**21 V / m**2 V20 TOT/SRF= -1.60421 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92619 0.00000 0.00000 0.92619 0.00000 0.00000 0.00000 0.92619 0.00000 0.00000 0.92619 0.00000 0.00000 0.00000 -1.85238 0.00000 0.00000 -1.85238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08060 *10**21 V / m**2 V20 TOT/SRF= 0.93583 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 1.08060 0.00000 0.00000 1.08060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90214E-01 :EFG004: EFG = 3.50700 *10**21 V / m**2 V20 TOT/SRF= 3.03716 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 3.50700 0.00000 0.00000 3.50700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.968 0.000 0.000 741.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4018871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654284E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214715E-02 :DEN : DENSITY INTEGRALS = -19163.451134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05141 -0.29107 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474123 -3.3474123 -3.3433086 -3.3433086 -3.3376191 :EIG00006: -3.3367476 -1.9687412 -1.9684988 -1.9679484 -1.9679484 :EIG00011: -1.9678911 -1.9678911 -1.9677476 -1.9677277 -1.9669185 :EIG00016: -1.9668728 -1.7310715 -1.7144038 -0.7939449 -0.6958253 :EIG00021: -0.5448551 -0.5448551 -0.5184707 -0.5097958 -0.5097958 :EIG00026: -0.4254176 -0.2544959 -0.1729619 0.2470176 0.2824421 :EIG00031: 0.2865022 0.3042767 0.3042767 0.3375678 0.3375678 :EIG00036: 0.3430735 0.3924179 0.4131015 0.4131015 0.4140352 :EIG00041: 0.4140352 0.4899883 0.5276976 0.5291866 0.5557805 :EIG00046: 0.5557805 0.5701847 0.6799459 0.7542362 0.7542362 :EIG00051: 0.7581710 0.7835934 0.8344714 0.8349402 0.8365539 :EIG00056: 0.8484366 0.8484366 0.8574112 0.8574112 0.8592482 :EIG00061: 0.8624838 0.8671555 0.8671555 0.8745262 0.8830784 :EIG00066: 0.8830784 0.9004960 0.9363230 0.9634509 0.9932011 :EIG00071: 1.0109969 1.0595223 1.0801078 1.0869748 1.0869748 :EIG00076: 1.1078478 1.1078478 1.1831103 1.2508795 1.2508795 :EIG00081: 1.2674933 1.3574063 1.4378312 1.4617475 1.4617475 :EIG00086: 1.5264741 1.5313434 1.5703352 1.5762739 1.5762739 :EIG00091: 1.6789104 1.6789104 1.6922406 1.7607838 1.8687832 :EIG00096: 1.9084325 1.9084325 1.9482669 1.9675667 1.9675667 :EIG00101: 1.9687448 1.9910481 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421844 2.00000000 :BAN00039: 39 0.378325 0.439561 2.00000000 :BAN00040: 40 0.401647 0.441285 2.00000000 :BAN00041: 41 0.414035 0.458228 2.00000000 :BAN00042: 42 0.440528 0.494381 2.00000000 :BAN00043: 43 0.451309 0.527700 2.00000000 :BAN00044: 44 0.460386 0.546797 1.98156536 :BAN00045: 45 0.494403 0.557332 1.93399217 :BAN00046: 46 0.496459 0.557332 1.90549080 :BAN00047: 47 0.514602 0.657711 0.09560258 :BAN00048: 48 0.517850 0.681849 0.08334909 :BAN00049: 49 0.593418 0.754236 0.00000000 :BAN00050: 50 0.593885 0.754236 0.00000000 :BAN00051: 51 0.743759 0.835675 0.00000000 :BAN00052: 52 0.783593 0.836996 0.00000000 :BAN00053: 53 0.822415 0.842361 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1932 0.0261 2.1184 4.3053 0.0000 1.2978 1.2686 1.1690 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.701465 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826945 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846036 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421254 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208900 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498950 :PCS004: PARTIAL 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486130 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833387123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243266799 Ry :2S 001: 2S -59.166844395 Ry :2PP001: 2P* -50.869119887 Ry :2P 001: 2P -49.951691880 Ry :3S 001: 3S -5.836281373 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.374 0.000 0.000 -582.374 :1S 002: 1S -860.072695010 Ry :2S 002: 2S -108.205067152 Ry :2PP002: 2P* -96.561628782 Ry :2P 002: 2P -93.874343540 Ry :3S 002: 3S -12.961914546 Ry :3PP002: 3P* -9.050873080 Ry :3P 002: 3P -8.681822072 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544942459 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.845 0.000 0.000 -763.845 :1S 004: 1S -2844.675361672 Ry :2S 004: 2S -451.659522720 Ry :2PP004: 2P* -425.873832604 Ry :2P 004: 2P -395.508479153 Ry :3S 004: 3S -95.664306796 Ry :3PP004: 3P* -84.798350754 Ry :3P 004: 3P -78.879861470 Ry :3DD004: 3D* -59.858033671 Ry :3D 004: 3D -58.591873716 Ry :4S 004: 4S -18.370158065 Ry :4PP004: 4P* -14.373348135 Ry :4P 004: 4P -13.115584669 Ry :4DD004: 4D* -6.567165387 Ry :4D 004: 4D -6.349050041 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865013 0.000000 14883.120602 14888.985614 :RTO002: 2 39.250455 0.000000 34991.570424 35030.820878 :RTO003: 3 15.200778 0.000000 304.050011 319.250789 :RTO004: 4 321.198339 0.000000 350518.816302 350840.014641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261842 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213405 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000726 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001027 :DIS : CHARGE DISTANCE ( 0.0004822 for atom 1 spin 1) 0.0001938 :BIG check (qbig,qrms,qtot) 0.161D-03 0.181D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10685 DISTAN 0.0001590 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002893 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 1.0030 Expected 0.0951 Next 0.0813 All 1.0238 :INFO : Bounds 0.417D-01 0.200D+00 0.123D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 1.003 PRED 0.095 NEXT 0.081 :INFO : DMIXM and Projections 0.417D-01 0.813D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.931D-04 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.514D-03 ANGLE= 132.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263126 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.594 0.000 0.000 159.594 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.221 0.000 0.000 121.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.594 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.594000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.221000000 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 = 0.55091E+00 :EFG001: EFG = 0.85012 *10**21 V / m**2 V20 TOT/SRF= 0.73623 -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 -0.42506 0.00000 0.00000 -0.42506 0.00000 0.00000 0.00000 -0.42506 0.00000 0.00000 -0.42506 0.00000 0.00000 0.00000 0.85012 0.00000 0.00000 0.85012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85100 *10**21 V / m**2 V20 TOT/SRF= -1.60301 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92550 0.00000 0.00000 0.92550 0.00000 0.00000 0.00000 0.92550 0.00000 0.00000 0.92550 0.00000 0.00000 0.00000 -1.85100 0.00000 0.00000 -1.85100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08056 *10**21 V / m**2 V20 TOT/SRF= 0.93579 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 1.08056 0.00000 0.00000 1.08056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90214E-01 :EFG004: EFG = 3.50651 *10**21 V / m**2 V20 TOT/SRF= 3.03673 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75326 0.00000 0.00000 -1.75326 0.00000 0.00000 0.00000 -1.75326 0.00000 0.00000 -1.75326 0.00000 0.00000 0.00000 3.50651 0.00000 0.00000 3.50651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.036 0.000 0.000 742.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.160 0.000 0.000 885.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214733E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214733E-02 :DEN : DENSITY INTEGRALS = -19163.450918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05140 -0.29106 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474085 -3.3474085 -3.3433048 -3.3433048 -3.3376255 :EIG00006: -3.3367540 -1.9687356 -1.9684932 -1.9679427 -1.9679427 :EIG00011: -1.9678854 -1.9678854 -1.9677420 -1.9677221 -1.9669128 :EIG00016: -1.9668671 -1.7310723 -1.7144046 -0.7939474 -0.6958289 :EIG00021: -0.5448560 -0.5448560 -0.5184713 -0.5097966 -0.5097966 :EIG00026: -0.4254190 -0.2544947 -0.1729607 0.2470168 0.2824424 :EIG00031: 0.2864995 0.3042742 0.3042742 0.3375668 0.3375668 :EIG00036: 0.3430749 0.3924220 0.4131014 0.4131014 0.4140321 :EIG00041: 0.4140321 0.4899850 0.5277023 0.5291842 0.5557794 :EIG00046: 0.5557794 0.5701894 0.6799459 0.7542355 0.7542355 :EIG00051: 0.7581697 0.7835918 0.8344738 0.8349382 0.8365538 :EIG00056: 0.8484346 0.8484346 0.8574094 0.8574094 0.8592464 :EIG00061: 0.8624825 0.8671537 0.8671537 0.8745244 0.8830762 :EIG00066: 0.8830762 0.9004953 0.9363209 0.9634502 0.9931988 :EIG00071: 1.0109960 1.0595214 1.0801069 1.0869751 1.0869751 :EIG00076: 1.1078471 1.1078471 1.1831096 1.2508791 1.2508791 :EIG00081: 1.2674914 1.3574070 1.4378318 1.4617478 1.4617478 :EIG00086: 1.5264751 1.5313429 1.5703353 1.5762737 1.5762737 :EIG00091: 1.6789094 1.6789094 1.6922414 1.7607834 1.8687825 :EIG00096: 1.9084321 1.9084321 1.9482659 1.9675666 1.9675666 :EIG00101: 1.9687444 1.9910479 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369609 0.421842 2.00000000 :BAN00039: 39 0.378325 0.439560 2.00000000 :BAN00040: 40 0.401645 0.441284 2.00000000 :BAN00041: 41 0.414032 0.458230 2.00000000 :BAN00042: 42 0.440528 0.494377 2.00000000 :BAN00043: 43 0.451308 0.527705 2.00000000 :BAN00044: 44 0.460387 0.546795 1.98156871 :BAN00045: 45 0.494406 0.557331 1.93399361 :BAN00046: 46 0.496459 0.557331 1.90549985 :BAN00047: 47 0.514605 0.657711 0.09559746 :BAN00048: 48 0.517850 0.681849 0.08334036 :BAN00049: 49 0.593420 0.754236 0.00000000 :BAN00050: 50 0.593886 0.754236 0.00000000 :BAN00051: 51 0.743758 0.835674 0.00000000 :BAN00052: 52 0.783592 0.836994 0.00000000 :BAN00053: 53 0.822413 0.842359 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1932 0.0261 2.1184 4.3053 0.0000 1.2978 1.2686 1.1690 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.698282 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.845961 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421263 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208887 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486207 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833316085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243257690 Ry :2S 001: 2S -59.166839395 Ry :2PP001: 2P* -50.869114309 Ry :2P 001: 2P -49.951686354 Ry :3S 001: 3S -5.836280937 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.440 0.000 0.000 -582.440 :1S 002: 1S -860.072683899 Ry :2S 002: 2S -108.205057114 Ry :2PP002: 2P* -96.561618519 Ry :2P 002: 2P -93.874333308 Ry :3S 002: 3S -12.961908497 Ry :3PP002: 3P* -9.050867089 Ry :3P 002: 3P -8.681816167 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544951039 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.931 0.000 0.000 -763.931 :1S 004: 1S -2844.675375868 Ry :2S 004: 2S -451.659534852 Ry :2PP004: 2P* -425.873845189 Ry :2P 004: 2P -395.508491579 Ry :3S 004: 3S -95.664314918 Ry :3PP004: 3P* -84.798359075 Ry :3P 004: 3P -78.879869584 Ry :3DD004: 3D* -59.858042339 Ry :3D 004: 3D -58.591882312 Ry :4S 004: 4S -18.370161940 Ry :4PP004: 4P* -14.373351891 Ry :4P 004: 4P -13.115588235 Ry :4DD004: 4D* -6.567168640 Ry :4D 004: 4D -6.349053236 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865016 0.000000 14883.120406 14888.985422 :RTO002: 2 39.250402 0.000000 34991.570257 35030.820659 :RTO003: 3 15.200795 0.000000 304.050018 319.250813 :RTO004: 4 321.198366 0.000000 350518.817177 350840.015543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212630 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263126 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000614 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001084 :DIS : CHARGE DISTANCE ( 0.0004850 for atom 1 spin 1) 0.0001940 :BIG check (qbig,qrms,qtot) 0.162D-03 0.182D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0001610 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002977 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 1.0206 Expected 0.0813 Next 0.0704 All 1.0282 :INFO : Bounds 0.405D-01 0.200D+00 0.142D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 3.712 RED 1.021 PRED 0.081 NEXT 0.070 :INFO : DMIXM and Projections 0.405D-01 0.704D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.938D-04 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.420D-03 |PRATT|= 0.514D-03 ANGLE= 150.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965828 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.596 0.000 0.000 159.596 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.229 0.000 0.000 121.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.596 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.229 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.229000000 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 = 0.55091E+00 :EFG001: EFG = 0.85543 *10**21 V / m**2 V20 TOT/SRF= 0.74082 -0.03474 V22 TOT/SRF= 0.00000 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 0.85543 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 = 0.34431E+00 :EFG002: EFG = -1.85083 *10**21 V / m**2 V20 TOT/SRF= -1.60286 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92541 0.00000 0.00000 0.92541 0.00000 0.00000 0.00000 0.92541 0.00000 0.00000 0.92541 0.00000 0.00000 0.00000 -1.85083 0.00000 0.00000 -1.85083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08061 *10**21 V / m**2 V20 TOT/SRF= 0.93583 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 -0.54030 0.00000 0.00000 -0.54030 0.00000 0.00000 0.00000 1.08061 0.00000 0.00000 1.08061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90218E-01 :EFG004: EFG = 3.50587 *10**21 V / m**2 V20 TOT/SRF= 3.03617 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75294 0.00000 0.00000 -1.75294 0.00000 0.00000 0.00000 -1.75294 0.00000 0.00000 -1.75294 0.00000 0.00000 0.00000 3.50587 0.00000 0.00000 3.50587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.296 0.000 0.000 742.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.204 0.000 0.000 885.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654216E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214750E-02 :DEN : DENSITY INTEGRALS = -19163.451691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05140 -0.29106 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474037 -3.3474037 -3.3432999 -3.3432999 -3.3376421 :EIG00006: -3.3367706 -1.9687318 -1.9684894 -1.9679387 -1.9679387 :EIG00011: -1.9678814 -1.9678814 -1.9677382 -1.9677183 -1.9669087 :EIG00016: -1.9668630 -1.7310680 -1.7144002 -0.7939485 -0.6958323 :EIG00021: -0.5448523 -0.5448523 -0.5184675 -0.5097926 -0.5097926 :EIG00026: -0.4254176 -0.2544966 -0.1729617 0.2470166 0.2824400 :EIG00031: 0.2864978 0.3042728 0.3042728 0.3375617 0.3375617 :EIG00036: 0.3430757 0.3924257 0.4130972 0.4130972 0.4140290 :EIG00041: 0.4140290 0.4899750 0.5277083 0.5291773 0.5557738 :EIG00046: 0.5557738 0.5701953 0.6799461 0.7542329 0.7542329 :EIG00051: 0.7581698 0.7835939 0.8344758 0.8349429 0.8365532 :EIG00056: 0.8484395 0.8484395 0.8574141 0.8574141 0.8592515 :EIG00061: 0.8624864 0.8671587 0.8671587 0.8745292 0.8830811 :EIG00066: 0.8830811 0.9004987 0.9363231 0.9634528 0.9931991 :EIG00071: 1.0109994 1.0595190 1.0801073 1.0869758 1.0869758 :EIG00076: 1.1078479 1.1078479 1.1831097 1.2508792 1.2508792 :EIG00081: 1.2674894 1.3574078 1.4378323 1.4617487 1.4617487 :EIG00086: 1.5264748 1.5313443 1.5703334 1.5762721 1.5762721 :EIG00091: 1.6789097 1.6789097 1.6922375 1.7607834 1.8687805 :EIG00096: 1.9084309 1.9084309 1.9482661 1.9675666 1.9675666 :EIG00101: 1.9687446 1.9910497 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421839 2.00000000 :BAN00039: 39 0.378325 0.439555 2.00000000 :BAN00040: 40 0.401642 0.441277 2.00000000 :BAN00041: 41 0.414029 0.458230 2.00000000 :BAN00042: 42 0.440523 0.494367 2.00000000 :BAN00043: 43 0.451304 0.527711 2.00000000 :BAN00044: 44 0.460386 0.546789 1.98157537 :BAN00045: 45 0.494407 0.557325 1.93400058 :BAN00046: 46 0.496455 0.557325 1.90551758 :BAN00047: 47 0.514608 0.657710 0.09558541 :BAN00048: 48 0.517848 0.681849 0.08332106 :BAN00049: 49 0.593419 0.754233 0.00000000 :BAN00050: 50 0.593885 0.754233 0.00000000 :BAN00051: 51 0.743756 0.835678 0.00000000 :BAN00052: 52 0.783594 0.836998 0.00000000 :BAN00053: 53 0.822416 0.842364 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3053 0.0000 1.2979 1.2685 1.1689 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.691384 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.845809 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208873 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486246 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833313544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243249926 Ry :2S 001: 2S -59.166834644 Ry :2PP001: 2P* -50.869109073 Ry :2P 001: 2P -49.951681163 Ry :3S 001: 3S -5.836282907 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.612 0.000 0.000 -582.612 :1S 002: 1S -860.072675454 Ry :2S 002: 2S -108.205049800 Ry :2PP002: 2P* -96.561610995 Ry :2P 002: 2P -93.874325812 Ry :3S 002: 3S -12.961904229 Ry :3PP002: 3P* -9.050862868 Ry :3P 002: 3P -8.681812010 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544963129 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.969 0.000 0.000 -763.969 :1S 004: 1S -2844.675371275 Ry :2S 004: 2S -451.659529941 Ry :2PP004: 2P* -425.873840342 Ry :2P 004: 2P -395.508486709 Ry :3S 004: 3S -95.664309535 Ry :3PP004: 3P* -84.798353715 Ry :3P 004: 3P -78.879864204 Ry :3DD004: 3D* -59.858037014 Ry :3D 004: 3D -58.591876980 Ry :4S 004: 4S -18.370156431 Ry :4PP004: 4P* -14.373346397 Ry :4P 004: 4P -13.115582753 Ry :4DD004: 4D* -6.567163206 Ry :4D 004: 4D -6.349047808 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865058 0.000000 14883.120248 14888.985306 :RTO002: 2 39.250358 0.000000 34991.570170 35030.820529 :RTO003: 3 15.200829 0.000000 304.050027 319.250856 :RTO004: 4 321.198150 0.000000 350518.817180 350840.015330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261720 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965828 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001244 :DIS : CHARGE DISTANCE ( 0.0005091 for atom 1 spin 1) 0.0002015 :BIG check (qbig,qrms,qtot) 0.170D-03 0.192D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10666 DISTAN 0.0001656 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003140 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 1.0419 Expected 0.0704 Next 0.0651 All 1.0541 :INFO : Bounds 0.384D-01 0.200D+00 0.154D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 1.042 PRED 0.070 NEXT 0.065 :INFO : DMIXM and Projections 0.384D-01 0.651D-01 :DIRP : |BROYD|= 0.698D-04 |PRATT|= 0.938D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.515D-03 ANGLE= 155.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213323 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477682 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.684 0.000 0.000 159.684 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.235 0.000 0.000 121.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.684 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.235 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.235000000 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 = 0.55090E+00 :EFG001: EFG = 0.85844 *10**21 V / m**2 V20 TOT/SRF= 0.74343 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42922 0.00000 0.00000 -0.42922 0.00000 0.00000 0.00000 -0.42922 0.00000 0.00000 -0.42922 0.00000 0.00000 0.00000 0.85844 0.00000 0.00000 0.85844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85101 *10**21 V / m**2 V20 TOT/SRF= -1.60303 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92551 0.00000 0.00000 0.92551 0.00000 0.00000 0.00000 0.92551 0.00000 0.00000 0.92551 0.00000 0.00000 0.00000 -1.85101 0.00000 0.00000 -1.85101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08064 *10**21 V / m**2 V20 TOT/SRF= 0.93587 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54032 0.00000 0.00000 -0.54032 0.00000 0.00000 0.00000 -0.54032 0.00000 0.00000 -0.54032 0.00000 0.00000 0.00000 1.08064 0.00000 0.00000 1.08064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90218E-01 :EFG004: EFG = 3.50568 *10**21 V / m**2 V20 TOT/SRF= 3.03601 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75284 0.00000 0.00000 -1.75284 0.00000 0.00000 0.00000 -1.75284 0.00000 0.00000 -1.75284 0.00000 0.00000 0.00000 3.50568 0.00000 0.00000 3.50568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.379 0.000 0.000 742.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.216 0.000 0.000 885.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654198E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654198E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214763E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214763E-02 :DEN : DENSITY INTEGRALS = -19163.452089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05140 -0.29106 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473992 -3.3473992 -3.3432955 -3.3432955 -3.3376512 :EIG00006: -3.3367797 -1.9687292 -1.9684869 -1.9679360 -1.9679360 :EIG00011: -1.9678787 -1.9678787 -1.9677357 -1.9677157 -1.9669059 :EIG00016: -1.9668603 -1.7310670 -1.7143992 -0.7939480 -0.6958320 :EIG00021: -0.5448514 -0.5448514 -0.5184666 -0.5097917 -0.5097917 :EIG00026: -0.4254170 -0.2544967 -0.1729613 0.2470175 0.2824391 :EIG00031: 0.2864982 0.3042732 0.3042732 0.3375598 0.3375598 :EIG00036: 0.3430774 0.3924296 0.4130958 0.4130958 0.4140290 :EIG00041: 0.4140290 0.4899698 0.5277135 0.5291737 0.5557716 :EIG00046: 0.5557716 0.5702006 0.6799467 0.7542320 0.7542320 :EIG00051: 0.7581692 0.7835943 0.8344779 0.8349440 0.8365530 :EIG00056: 0.8484407 0.8484407 0.8574153 0.8574153 0.8592527 :EIG00061: 0.8624873 0.8671599 0.8671599 0.8745305 0.8830823 :EIG00066: 0.8830823 0.9004996 0.9363233 0.9634535 0.9931988 :EIG00071: 1.0110003 1.0595178 1.0801076 1.0869764 1.0869764 :EIG00076: 1.1078481 1.1078481 1.1831098 1.2508796 1.2508796 :EIG00081: 1.2674885 1.3574085 1.4378329 1.4617491 1.4617491 :EIG00086: 1.5264754 1.5313447 1.5703328 1.5762715 1.5762715 :EIG00091: 1.6789102 1.6789102 1.6922360 1.7607834 1.8687795 :EIG00096: 1.9084304 1.9084304 1.9482658 1.9675668 1.9675668 :EIG00101: 1.9687447 1.9910506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369608 0.421840 2.00000000 :BAN00039: 39 0.378326 0.439552 2.00000000 :BAN00040: 40 0.401642 0.441275 2.00000000 :BAN00041: 41 0.414029 0.458231 2.00000000 :BAN00042: 42 0.440521 0.494362 2.00000000 :BAN00043: 43 0.451303 0.527716 2.00000000 :BAN00044: 44 0.460386 0.546786 1.98158068 :BAN00045: 45 0.494409 0.557323 1.93400607 :BAN00046: 46 0.496454 0.557323 1.90553207 :BAN00047: 47 0.514612 0.657710 0.09557965 :BAN00048: 48 0.517848 0.681850 0.08331063 :BAN00049: 49 0.593420 0.754232 0.00000000 :BAN00050: 50 0.593886 0.754232 0.00000000 :BAN00051: 51 0.743755 0.835679 0.00000000 :BAN00052: 52 0.783594 0.837000 0.00000000 :BAN00053: 53 0.822417 0.842365 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3053 0.0000 1.2979 1.2685 1.1689 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1209 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.687071 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5400 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5903 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.845783 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208871 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486228 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999997 :SUM : SUM OF EIGENVALUES = -81.833250650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243247511 Ry :2S 001: 2S -59.166832409 Ry :2PP001: 2P* -50.869106777 Ry :2P 001: 2P -49.951678873 Ry :3S 001: 3S -5.836282809 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.666 0.000 0.000 -582.666 :1S 002: 1S -860.072671524 Ry :2S 002: 2S -108.205046314 Ry :2PP002: 2P* -96.561607440 Ry :2P 002: 2P -93.874322266 Ry :3S 002: 3S -12.961901438 Ry :3PP002: 3P* -9.050860091 Ry :3P 002: 3P -8.681809249 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544962972 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.977 0.000 0.000 -763.977 :1S 004: 1S -2844.675368669 Ry :2S 004: 2S -451.659527530 Ry :2PP004: 2P* -425.873837885 Ry :2P 004: 2P -395.508484268 Ry :3S 004: 3S -95.664307574 Ry :3PP004: 3P* -84.798351732 Ry :3P 004: 3P -78.879862245 Ry :3DD004: 3D* -59.858034990 Ry :3D 004: 3D -58.591874964 Ry :4S 004: 4S -18.370154977 Ry :4PP004: 4P* -14.373344957 Ry :4P 004: 4P -13.115581336 Ry :4DD004: 4D* -6.567161824 Ry :4D 004: 4D -6.349046433 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865076 0.000000 14883.120223 14888.985299 :RTO002: 2 39.250314 0.000000 34991.570172 35030.820486 :RTO003: 3 15.200830 0.000000 304.050027 319.250857 :RTO004: 4 321.198113 0.000000 350518.816998 350840.015111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212810 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213323 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000390 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001269 :DIS : CHARGE DISTANCE ( 0.0005220 for atom 1 spin 1) 0.0002072 :BIG check (qbig,qrms,qtot) 0.174D-03 0.197D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10663 DISTAN 0.0001691 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003238 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.0262 Expected 0.0651 Next 0.1948 All 1.0308 :INFO : Bounds 0.373D-01 0.200D+00 0.513D+00 0.373D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 1.026 PRED 0.065 NEXT 0.195 :INFO : DMIXM and Projections 0.373D-01 0.195D+00 :DIRP : |BROYD|= 0.216D-02 |PRATT|= 0.102D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.761D-02 |PRATT|= 0.516D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477682 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.713 0.000 0.000 159.713 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.239 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.713 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.239000000 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 = 0.55101E+00 :EFG001: EFG = 0.76027 *10**21 V / m**2 V20 TOT/SRF= 0.65842 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38014 0.00000 0.00000 -0.38014 0.00000 0.00000 0.00000 -0.38014 0.00000 0.00000 -0.38014 0.00000 0.00000 0.00000 0.76027 0.00000 0.00000 0.76027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.85875 *10**21 V / m**2 V20 TOT/SRF= -1.60972 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92937 0.00000 0.00000 0.92937 0.00000 0.00000 0.00000 0.92937 0.00000 0.00000 0.92937 0.00000 0.00000 0.00000 -1.85875 0.00000 0.00000 -1.85875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.51415 *10**21 V / m**2 V20 TOT/SRF= 3.04335 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75708 0.00000 0.00000 -1.75708 0.00000 0.00000 0.00000 -1.75708 0.00000 0.00000 -1.75708 0.00000 0.00000 0.00000 3.51415 0.00000 0.00000 3.51415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.791 0.000 0.000 739.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.889 0.000 0.000 885.889 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555280E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555280E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654547E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214505E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214505E-02 :DEN : DENSITY INTEGRALS = -19163.441612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19846 -0.83429 v5,v5c,v5x -1.05149 -0.29113 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475399 -3.3475399 -3.3434367 -3.3434367 -3.3373658 :EIG00006: -3.3364942 -1.9687702 -1.9685278 -1.9679800 -1.9679800 :EIG00011: -1.9679227 -1.9679227 -1.9677767 -1.9677568 -1.9669506 :EIG00016: -1.9669049 -1.7311189 -1.7144509 -0.7939980 -0.6958831 :EIG00021: -0.5449011 -0.5449011 -0.5185124 -0.5098410 -0.5098410 :EIG00026: -0.4254581 -0.2544763 -0.1729481 0.2469694 0.2824757 :EIG00031: 0.2864507 0.3042276 0.3042276 0.3376274 0.3376274 :EIG00036: 0.3430180 0.3923098 0.4131510 0.4131510 0.4139949 :EIG00041: 0.4139949 0.4901361 0.5275506 0.5292927 0.5558489 :EIG00046: 0.5558489 0.5700367 0.6799292 0.7542721 0.7542721 :EIG00051: 0.7581823 0.7835777 0.8344148 0.8348886 0.8365620 :EIG00056: 0.8483877 0.8483877 0.8573656 0.8573656 0.8592026 :EIG00061: 0.8624489 0.8671078 0.8671078 0.8744757 0.8830301 :EIG00066: 0.8830301 0.9004576 0.9363050 0.9634157 0.9932022 :EIG00071: 1.0109564 1.0595500 1.0800907 1.0869542 1.0869542 :EIG00076: 1.1078302 1.1078302 1.1830974 1.2508638 1.2508638 :EIG00081: 1.2675061 1.3573899 1.4378259 1.4617320 1.4617320 :EIG00086: 1.5264707 1.5313221 1.5703694 1.5762921 1.5762921 :EIG00091: 1.6788852 1.6788852 1.6922861 1.7607853 1.8688070 :EIG00096: 1.9084494 1.9084494 1.9482711 1.9675583 1.9675583 :EIG00101: 1.9687376 1.9910064 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421789 2.00000000 :BAN00039: 39 0.378275 0.439629 2.00000000 :BAN00040: 40 0.401598 0.441363 2.00000000 :BAN00041: 41 0.413995 0.458195 2.00000000 :BAN00042: 42 0.440574 0.494531 2.00000000 :BAN00043: 43 0.451352 0.527553 2.00000000 :BAN00044: 44 0.460378 0.546881 1.98144475 :BAN00045: 45 0.494345 0.557397 1.93390239 :BAN00046: 46 0.496487 0.557397 1.90516529 :BAN00047: 47 0.514518 0.657719 0.09580266 :BAN00048: 48 0.517861 0.681827 0.08367163 :BAN00049: 49 0.593394 0.754272 0.00000000 :BAN00050: 50 0.593862 0.754272 0.00000000 :BAN00051: 51 0.743791 0.835632 0.00000000 :BAN00052: 52 0.783578 0.836947 0.00000000 :BAN00053: 53 0.822387 0.842313 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04047 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4236 6.1931 0.0261 2.1183 4.3053 0.0000 1.2970 1.2699 1.1698 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3957 6.1208 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.822236 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5401 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5904 0.3955 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.846310 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208619 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 1.6796 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.486387 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834936031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.144742292 = 26.1705508413 sum_i Sigma_oo(i)*n(i)/2= 81.898736872 *n/2= 81.8805739545 :EORB -0.696154475176 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243375786 Ry :2S 001: 2S -59.166934239 Ry :2PP001: 2P* -50.869213585 Ry :2P 001: 2P -49.951785206 Ry :3S 001: 3S -5.836287652 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.883 0.000 0.000 -580.883 :1S 002: 1S -860.072757627 Ry :2S 002: 2S -108.205120463 Ry :2PP002: 2P* -96.561683703 Ry :2P 002: 2P -93.874398248 Ry :3S 002: 3S -12.961947971 Ry :3PP002: 3P* -9.050906190 Ry :3P 002: 3P -8.681854750 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545010112 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.556 0.000 0.000 -764.556 :1S 004: 1S -2844.675395920 Ry :2S 004: 2S -451.659560406 Ry :2PP004: 2P* -425.873869567 Ry :2P 004: 2P -395.508516371 Ry :3S 004: 3S -95.664350221 Ry :3PP004: 3P* -84.798393893 Ry :3P 004: 3P -78.879904891 Ry :3DD004: 3D* -59.858076346 Ry :3D 004: 3D -58.591916492 Ry :4S 004: 4S -18.370206430 Ry :4PP004: 4P* -14.373396587 Ry :4P 004: 4P -13.115633289 Ry :4DD004: 4D* -6.567214208 Ry :4D 004: 4D -6.349098907 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864520 0.000000 14883.122223 14888.986743 :RTO002: 2 39.250987 0.000000 34991.570505 35030.821492 :RTO003: 3 15.200838 0.000000 304.050018 319.250857 :RTO004: 4 321.199016 0.000000 350518.817978 350840.016994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000269 :DIS : CHARGE DISTANCE ( 0.0001342 for atom 1 spin 1) 0.0000507 :BIG check (qbig,qrms,qtot) 0.447D-04 0.500D-04 0.507D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10725 DISTAN 0.0001292 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000425 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.5483 Expected 0.1948 Next 0.9979 All 0.1823 :INFO : Bounds 0.746D-01 0.200D+00 0.100D+00 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 0.548 PRED 0.195 NEXT 0.998 :INFO : DMIXM and Projections 0.746D-01 0.998D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.132D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.187D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213340 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.908 0.000 0.000 158.908 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.333 0.000 0.000 121.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.908 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.333000000 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 = 0.55102E+00 :EFG001: EFG = 0.76044 *10**21 V / m**2 V20 TOT/SRF= 0.65856 -0.03493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38022 0.00000 0.00000 -0.38022 0.00000 0.00000 0.00000 -0.38022 0.00000 0.00000 -0.38022 0.00000 0.00000 0.00000 0.76044 0.00000 0.00000 0.76044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86033 *10**21 V / m**2 V20 TOT/SRF= -1.61109 -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 0.93016 0.00000 0.00000 0.93016 0.00000 0.00000 0.00000 0.93016 0.00000 0.00000 0.93016 0.00000 0.00000 0.00000 -1.86033 0.00000 0.00000 -1.86033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08082 *10**21 V / m**2 V20 TOT/SRF= 0.93601 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 -0.54041 0.00000 0.00000 -0.54041 0.00000 0.00000 0.00000 1.08082 0.00000 0.00000 1.08082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90165E-01 :EFG004: EFG = 3.51311 *10**21 V / m**2 V20 TOT/SRF= 3.04244 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75655 0.00000 0.00000 -1.75655 0.00000 0.00000 0.00000 -1.75655 0.00000 0.00000 -1.75655 0.00000 0.00000 0.00000 3.51311 0.00000 0.00000 3.51311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.940 0.000 0.000 739.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.975 0.000 0.000 885.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654509E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654509E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :DEN : DENSITY INTEGRALS = -19163.441652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19846 -0.83429 v5,v5c,v5x -1.05148 -0.29113 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475298 -3.3475298 -3.3434266 -3.3434266 -3.3373527 :EIG00006: -3.3364810 -1.9687654 -1.9685231 -1.9679747 -1.9679747 :EIG00011: -1.9679174 -1.9679174 -1.9677720 -1.9677521 -1.9669451 :EIG00016: -1.9668995 -1.7311248 -1.7144567 -0.7940031 -0.6958885 :EIG00021: -0.5449070 -0.5449070 -0.5185170 -0.5098469 -0.5098469 :EIG00026: -0.4254623 -0.2544737 -0.1729456 0.2469672 0.2824799 :EIG00031: 0.2864455 0.3042227 0.3042227 0.3376334 0.3376334 :EIG00036: 0.3430210 0.3923183 0.4131564 0.4131564 0.4139912 :EIG00041: 0.4139912 0.4901464 0.5275597 0.5293009 0.5558573 :EIG00046: 0.5558573 0.5700460 0.6799297 0.7542767 0.7542767 :EIG00051: 0.7581810 0.7835740 0.8344189 0.8348818 0.8365620 :EIG00056: 0.8483809 0.8483809 0.8573597 0.8573597 0.8591961 :EIG00061: 0.8624444 0.8671017 0.8671017 0.8744699 0.8830232 :EIG00066: 0.8830232 0.9004526 0.9363010 0.9634118 0.9931998 :EIG00071: 1.0109511 1.0595509 1.0800897 1.0869536 1.0869536 :EIG00076: 1.1078277 1.1078277 1.1830961 1.2508629 1.2508629 :EIG00081: 1.2675048 1.3573902 1.4378279 1.4617312 1.4617312 :EIG00086: 1.5264745 1.5313199 1.5703719 1.5762939 1.5762939 :EIG00091: 1.6788831 1.6788831 1.6922889 1.7607857 1.8688073 :EIG00096: 1.9084501 1.9084501 1.9482697 1.9675580 1.9675580 :EIG00101: 1.9687360 1.9910047 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369598 0.421785 2.00000000 :BAN00039: 39 0.378276 0.439638 2.00000000 :BAN00040: 40 0.401594 0.441371 2.00000000 :BAN00041: 41 0.413991 0.458204 2.00000000 :BAN00042: 42 0.440583 0.494541 2.00000000 :BAN00043: 43 0.451359 0.527562 2.00000000 :BAN00044: 44 0.460380 0.546888 1.98144468 :BAN00045: 45 0.494354 0.557405 1.93389874 :BAN00046: 46 0.496496 0.557405 1.90516699 :BAN00047: 47 0.514525 0.657724 0.09580838 :BAN00048: 48 0.517870 0.681829 0.08368121 :BAN00049: 49 0.593403 0.754277 0.00000000 :BAN00050: 50 0.593871 0.754277 0.00000000 :BAN00051: 51 0.743795 0.835627 0.00000000 :BAN00052: 52 0.783574 0.836940 0.00000000 :BAN00053: 53 0.822382 0.842306 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2980 1.2734 1.1717 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.028922 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.800755 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211069 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.502534 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830677117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243360703 Ry :2S 001: 2S -59.166921346 Ry :2PP001: 2P* -50.869200403 Ry :2P 001: 2P -49.951772049 Ry :3S 001: 3S -5.836276413 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.998 0.000 0.000 -580.998 :1S 002: 1S -860.072748014 Ry :2S 002: 2S -108.205111733 Ry :2PP002: 2P* -96.561674780 Ry :2P 002: 2P -93.874389351 Ry :3S 002: 3S -12.961942623 Ry :3PP002: 3P* -9.050900884 Ry :3P 002: 3P -8.681849513 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545015136 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.627 0.000 0.000 -764.627 :1S 004: 1S -2844.675405239 Ry :2S 004: 2S -451.659569431 Ry :2PP004: 2P* -425.873878655 Ry :2P 004: 2P -395.508525437 Ry :3S 004: 3S -95.664358652 Ry :3PP004: 3P* -84.798402355 Ry :3P 004: 3P -78.879913318 Ry :3DD004: 3D* -59.858084860 Ry :3D 004: 3D -58.591924994 Ry :4S 004: 4S -18.370213931 Ry :4PP004: 4P* -14.373404043 Ry :4P 004: 4P -13.115640683 Ry :4DD004: 4D* -6.567221474 Ry :4D 004: 4D -6.349106152 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865556 0.000000 14883.122161 14888.987717 :RTO002: 2 39.253659 0.000000 34991.570432 35030.824091 :RTO003: 3 15.200866 0.000000 304.050018 319.250884 :RTO004: 4 321.200714 0.000000 350518.818044 350840.018758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267152 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213628 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213340 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000772 :DIS : CHARGE DISTANCE ( 0.0011712 for atom 1 spin 1) 0.0004310 :BIG check (qbig,qrms,qtot) 0.390D-03 0.445D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10717 DISTAN 0.0002364 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004639 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 7.8280 Expected 0.9979 Next 0.1202 All 7.8012 :INFO : Bounds 0.373D-01 0.200D+00 0.832D+00 0.373D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 7.828 PRED 0.998 NEXT 0.120 :INFO : DMIXM and Projections 0.373D-01 0.120D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.122D-03 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.829D-03 |PRATT|= 0.735D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213332 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.942 0.000 0.000 158.942 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 0.000 158.942 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 158.942000000 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 -------- --------- :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 = 0.55101E+00 :EFG001: EFG = 0.77040 *10**21 V / m**2 V20 TOT/SRF= 0.66719 -0.03491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38520 0.00000 0.00000 -0.38520 0.00000 0.00000 0.00000 -0.38520 0.00000 0.00000 -0.38520 0.00000 0.00000 0.00000 0.77040 0.00000 0.00000 0.77040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85791 *10**21 V / m**2 V20 TOT/SRF= -1.60899 -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 0.92895 0.00000 0.00000 0.92895 0.00000 0.00000 0.00000 0.92895 0.00000 0.00000 0.92895 0.00000 0.00000 0.00000 -1.85791 0.00000 0.00000 -1.85791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08066 *10**21 V / m**2 V20 TOT/SRF= 0.93588 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54033 0.00000 0.00000 -0.54033 0.00000 0.00000 0.00000 -0.54033 0.00000 0.00000 -0.54033 0.00000 0.00000 0.00000 1.08066 0.00000 0.00000 1.08066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90172E-01 :EFG004: EFG = 3.51247 *10**21 V / m**2 V20 TOT/SRF= 3.04189 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75624 0.00000 0.00000 -1.75624 0.00000 0.00000 0.00000 -1.75624 0.00000 0.00000 -1.75624 0.00000 0.00000 0.00000 3.51247 0.00000 0.00000 3.51247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.124 0.000 0.000 740.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.939 0.000 0.000 885.939 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555577E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555577E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654523E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654523E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214522E-02 :DEN : DENSITY INTEGRALS = -19163.442991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19846 -0.83429 v5,v5c,v5x -1.05147 -0.29112 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63482 v5,v5c,v5x 0.33451 0.96934 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475165 -3.3475165 -3.3434132 -3.3434132 -3.3373849 :EIG00006: -3.3365132 -1.9687589 -1.9685165 -1.9679683 -1.9679683 :EIG00011: -1.9679110 -1.9679110 -1.9677655 -1.9677455 -1.9669388 :EIG00016: -1.9668932 -1.7311178 -1.7144497 -0.7939962 -0.6958813 :EIG00021: -0.5449001 -0.5449001 -0.5185110 -0.5098400 -0.5098400 :EIG00026: -0.4254567 -0.2544749 -0.1729456 0.2469736 0.2824761 :EIG00031: 0.2864525 0.3042291 0.3042291 0.3376257 0.3376257 :EIG00036: 0.3430271 0.3923294 0.4131504 0.4131504 0.4139961 :EIG00041: 0.4139961 0.4901270 0.5275753 0.5292871 0.5558478 :EIG00046: 0.5558478 0.5700616 0.6799324 0.7542727 0.7542727 :EIG00051: 0.7581806 0.7835771 0.8344256 0.8348891 0.8365618 :EIG00056: 0.8483881 0.8483881 0.8573664 0.8573664 0.8592030 :EIG00061: 0.8624498 0.8671086 0.8671086 0.8744771 0.8830302 :EIG00066: 0.8830302 0.9004588 0.9363039 0.9634171 0.9932003 :EIG00071: 1.0109574 1.0595477 1.0800921 1.0869566 1.0869566 :EIG00076: 1.1078306 1.1078306 1.1830983 1.2508656 1.2508656 :EIG00081: 1.2675038 1.3573926 1.4378290 1.4617340 1.4617340 :EIG00086: 1.5264748 1.5313238 1.5703681 1.5762915 1.5762915 :EIG00091: 1.6788871 1.6788871 1.6922838 1.7607861 1.8688047 :EIG00096: 1.9084484 1.9084484 1.9482701 1.9675598 1.9675598 :EIG00101: 1.9687378 1.9910101 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421792 2.00000000 :BAN00039: 39 0.378282 0.439629 2.00000000 :BAN00040: 40 0.401600 0.441360 2.00000000 :BAN00041: 41 0.413996 0.458206 2.00000000 :BAN00042: 42 0.440576 0.494521 2.00000000 :BAN00043: 43 0.451353 0.527578 2.00000000 :BAN00044: 44 0.460381 0.546877 1.98145987 :BAN00045: 45 0.494359 0.557396 1.93391239 :BAN00046: 46 0.496491 0.557396 1.90520796 :BAN00047: 47 0.514534 0.657723 0.09578459 :BAN00048: 48 0.517867 0.681832 0.08364165 :BAN00049: 49 0.593405 0.754273 0.00000000 :BAN00050: 50 0.593872 0.754273 0.00000000 :BAN00051: 51 0.743791 0.835633 0.00000000 :BAN00052: 52 0.783577 0.836947 0.00000000 :BAN00053: 53 0.822387 0.842313 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2981 1.2732 1.1716 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.014537 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.800691 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211098 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 5.0453 0.3840 0.1630 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.502679 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830449201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243347575 Ry :2S 001: 2S -59.166910456 Ry :2PP001: 2P* -50.869189017 Ry :2P 001: 2P -49.951760713 Ry :3S 001: 3S -5.836277513 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.121 0.000 0.000 -581.121 :1S 002: 1S -860.072738784 Ry :2S 002: 2S -108.205103466 Ry :2PP002: 2P* -96.561666365 Ry :2P 002: 2P -93.874380956 Ry :3S 002: 3S -12.961935863 Ry :3PP002: 3P* -9.050894160 Ry :3P 002: 3P -8.681842828 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008028 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.602 0.000 0.000 -764.602 :1S 004: 1S -2844.675400540 Ry :2S 004: 2S -451.659564307 Ry :2PP004: 2P* -425.873873626 Ry :2P 004: 2P -395.508520375 Ry :3S 004: 3S -95.664352696 Ry :3PP004: 3P* -84.798396440 Ry :3P 004: 3P -78.879907359 Ry :3DD004: 3D* -59.858079018 Ry :3D 004: 3D -58.591919137 Ry :4S 004: 4S -18.370207060 Ry :4PP004: 4P* -14.373397153 Ry :4P 004: 4P -13.115633760 Ry :4DD004: 4D* -6.567214504 Ry :4D 004: 4D -6.349099173 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865639 0.000000 14883.121924 14888.987563 :RTO002: 2 39.253543 0.000000 34991.570426 35030.823970 :RTO003: 3 15.200864 0.000000 304.050019 319.250882 :RTO004: 4 321.200614 0.000000 350518.817843 350840.018457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213562 :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= 12.4251908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213332 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000664 :DIS : CHARGE DISTANCE ( 0.0011240 for atom 1 spin 1) 0.0004082 :BIG check (qbig,qrms,qtot) 0.375D-03 0.425D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10724 DISTAN 0.0002211 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004351 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9365 Expected 0.1202 Next 0.0913 All 0.9379 :INFO : Bounds 0.398D-01 0.200D+00 0.110D+01 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 0.937 PRED 0.120 NEXT 0.091 :INFO : DMIXM and Projections 0.398D-01 0.913D-01 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.123D-03 ANGLE= 95.5 DEGREES :DIRB : |BROYD|= 0.748D-03 |PRATT|= 0.736D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213326 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.003 0.000 0.000 159.003 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.337 0.000 0.000 121.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.003 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.003000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.337000000 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 = 0.55102E+00 :EFG001: EFG = 0.77193 *10**21 V / m**2 V20 TOT/SRF= 0.66851 -0.03495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38596 0.00000 0.00000 -0.38596 0.00000 0.00000 0.00000 -0.38596 0.00000 0.00000 -0.38596 0.00000 0.00000 0.00000 0.77193 0.00000 0.00000 0.77193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86536 *10**21 V / m**2 V20 TOT/SRF= -1.61545 -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 0.93268 0.00000 0.00000 0.93268 0.00000 0.00000 0.00000 0.93268 0.00000 0.00000 0.93268 0.00000 0.00000 0.00000 -1.86536 0.00000 0.00000 -1.86536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08035 *10**21 V / m**2 V20 TOT/SRF= 0.93561 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 1.08035 0.00000 0.00000 1.08035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90162E-01 :EFG004: EFG = 3.50897 *10**21 V / m**2 V20 TOT/SRF= 3.03886 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75449 0.00000 0.00000 -1.75449 0.00000 0.00000 0.00000 -1.75449 0.00000 0.00000 -1.75449 0.00000 0.00000 0.00000 3.50897 0.00000 0.00000 3.50897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.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 886.051 0.000 0.000 886.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554725E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554725E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214613E-02 :DEN : DENSITY INTEGRALS = -19163.442755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19845 -0.83429 v5,v5c,v5x -1.05146 -0.29113 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475083 -3.3475083 -3.3434050 -3.3434050 -3.3373730 :EIG00006: -3.3365013 -1.9687531 -1.9685107 -1.9679606 -1.9679606 :EIG00011: -1.9679033 -1.9679033 -1.9677598 -1.9677399 -1.9669302 :EIG00016: -1.9668846 -1.7311285 -1.7144604 -0.7940066 -0.6958930 :EIG00021: -0.5449116 -0.5449116 -0.5185185 -0.5098515 -0.5098515 :EIG00026: -0.4254645 -0.2544727 -0.1729436 0.2469674 0.2824808 :EIG00031: 0.2864411 0.3042188 0.3042188 0.3376320 0.3376320 :EIG00036: 0.3430288 0.3923378 0.4131561 0.4131561 0.4139870 :EIG00041: 0.4139870 0.4901386 0.5275833 0.5292963 0.5558572 :EIG00046: 0.5558572 0.5700696 0.6799323 0.7542767 0.7542767 :EIG00051: 0.7581760 0.7835707 0.8344280 0.8348773 0.8365606 :EIG00056: 0.8483764 0.8483764 0.8573568 0.8573568 0.8591920 :EIG00061: 0.8624424 0.8670987 0.8670987 0.8744678 0.8830184 :EIG00066: 0.8830184 0.9004488 0.9362966 0.9634095 0.9931964 :EIG00071: 1.0109470 1.0595472 1.0800905 1.0869546 1.0869546 :EIG00076: 1.1078255 1.1078255 1.1830949 1.2508629 1.2508629 :EIG00081: 1.2675001 1.3573920 1.4378323 1.4617310 1.4617310 :EIG00086: 1.5264796 1.5313194 1.5703725 1.5762936 1.5762936 :EIG00091: 1.6788819 1.6788819 1.6922854 1.7607858 1.8688045 :EIG00096: 1.9084491 1.9084491 1.9482667 1.9675577 1.9675577 :EIG00101: 1.9687336 1.9910053 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369603 0.421782 2.00000000 :BAN00039: 39 0.378279 0.439638 2.00000000 :BAN00040: 40 0.401590 0.441371 2.00000000 :BAN00041: 41 0.413987 0.458215 2.00000000 :BAN00042: 42 0.440585 0.494533 2.00000000 :BAN00043: 43 0.451360 0.527586 2.00000000 :BAN00044: 44 0.460382 0.546885 1.98145667 :BAN00045: 45 0.494368 0.557405 1.93390386 :BAN00046: 46 0.496501 0.557405 1.90519932 :BAN00047: 47 0.514540 0.657728 0.09578902 :BAN00048: 48 0.517876 0.681832 0.08365113 :BAN00049: 49 0.593412 0.754277 0.00000000 :BAN00050: 50 0.593880 0.754277 0.00000000 :BAN00051: 51 0.743794 0.835623 0.00000000 :BAN00052: 52 0.783571 0.836936 0.00000000 :BAN00053: 53 0.822378 0.842302 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2981 1.2732 1.1716 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.015744 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.800501 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211115 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499166 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.502010 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830340782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243344392 Ry :2S 001: 2S -59.166910273 Ry :2PP001: 2P* -50.869188630 Ry :2P 001: 2P -49.951760340 Ry :3S 001: 3S -5.836268566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.570 0.000 0.000 -581.570 :1S 002: 1S -860.072720670 Ry :2S 002: 2S -108.205087431 Ry :2PP002: 2P* -96.561649856 Ry :2P 002: 2P -93.874364509 Ry :3S 002: 3S -12.961928229 Ry :3PP002: 3P* -9.050886616 Ry :3P 002: 3P -8.681835450 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545019294 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.684 0.000 0.000 -764.684 :1S 004: 1S -2844.675405020 Ry :2S 004: 2S -451.659570075 Ry :2PP004: 2P* -425.873879106 Ry :2P 004: 2P -395.508525956 Ry :3S 004: 3S -95.664361051 Ry :3PP004: 3P* -84.798404669 Ry :3P 004: 3P -78.879915716 Ry :3DD004: 3D* -59.858087021 Ry :3D 004: 3D -58.591927187 Ry :4S 004: 4S -18.370217717 Ry :4PP004: 4P* -14.373407836 Ry :4P 004: 4P -13.115644507 Ry :4DD004: 4D* -6.567225309 Ry :4D 004: 4D -6.349109994 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865541 0.000000 14883.122157 14888.987698 :RTO002: 2 39.253515 0.000000 34991.570333 35030.823848 :RTO003: 3 15.200868 0.000000 304.050018 319.250886 :RTO004: 4 321.200750 0.000000 350518.816948 350840.017698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213326 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000273 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0011547 for atom 1 spin 1) 0.0004284 :BIG check (qbig,qrms,qtot) 0.385D-03 0.439D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10702 DISTAN 0.0002315 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004409 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 1.0305 Expected 0.0913 Next 0.0538 All 1.0142 :INFO : Bounds 0.392D-01 0.200D+00 0.186D+01 0.392D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 1.030 PRED 0.091 NEXT 0.054 :INFO : DMIXM and Projections 0.392D-01 0.538D-01 :DIRP : |BROYD|= 0.666D-03 |PRATT|= 0.129D-03 ANGLE= 114.3 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.736D-03 ANGLE= 139.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.194 0.000 0.000 159.194 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 0.000 159.194 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 159.194000000 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 -------- --------- :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 = 0.55104E+00 :EFG001: EFG = 0.76586 *10**21 V / m**2 V20 TOT/SRF= 0.66325 -0.03502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38293 0.00000 0.00000 -0.38293 0.00000 0.00000 0.00000 -0.38293 0.00000 0.00000 -0.38293 0.00000 0.00000 0.00000 0.76586 0.00000 0.00000 0.76586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87625 *10**21 V / m**2 V20 TOT/SRF= -1.62488 -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 0.93813 0.00000 0.00000 0.93813 0.00000 0.00000 0.00000 0.93813 0.00000 0.00000 0.93813 0.00000 0.00000 0.00000 -1.87625 0.00000 0.00000 -1.87625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07957 *10**21 V / m**2 V20 TOT/SRF= 0.93493 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90146E-01 :EFG004: EFG = 3.50363 *10**21 V / m**2 V20 TOT/SRF= 3.03423 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75181 0.00000 0.00000 -1.75181 0.00000 0.00000 0.00000 -1.75181 0.00000 0.00000 -1.75181 0.00000 0.00000 0.00000 3.50363 0.00000 0.00000 3.50363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.603 0.000 0.000 741.603 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 886.332 0.000 0.000 886.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654223E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654223E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214676E-02 :DEN : DENSITY INTEGRALS = -19163.441572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05146 -0.29115 -0.76031 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475231 -3.3475231 -3.3434198 -3.3434198 -3.3373465 :EIG00006: -3.3364748 -1.9687431 -1.9685008 -1.9679482 -1.9679482 :EIG00011: -1.9678909 -1.9678909 -1.9677502 -1.9677303 -1.9669166 :EIG00016: -1.9668710 -1.7311451 -1.7144768 -0.7940231 -0.6959118 :EIG00021: -0.5449292 -0.5449292 -0.5185303 -0.5098690 -0.5098690 :EIG00026: -0.4254766 -0.2544679 -0.1729385 0.2469552 0.2824883 :EIG00031: 0.2864236 0.3042023 0.3042023 0.3376410 0.3376410 :EIG00036: 0.3430218 0.3923279 0.4131643 0.4131643 0.4139719 :EIG00041: 0.4139719 0.4901585 0.5275677 0.5293120 0.5558681 :EIG00046: 0.5558681 0.5700531 0.6799317 0.7542821 0.7542821 :EIG00051: 0.7581706 0.7835627 0.8344206 0.8348591 0.8365602 :EIG00056: 0.8483584 0.8483584 0.8573423 0.8573423 0.8591755 :EIG00061: 0.8624316 0.8670835 0.8670835 0.8744533 0.8830003 :EIG00066: 0.8830003 0.9004342 0.9362859 0.9633981 0.9931930 :EIG00071: 1.0109316 1.0595472 1.0800885 1.0869502 1.0869502 :EIG00076: 1.1078180 1.1078180 1.1830901 1.2508588 1.2508588 :EIG00081: 1.2674971 1.3573893 1.4378372 1.4617261 1.4617261 :EIG00086: 1.5264832 1.5313143 1.5703818 1.5762963 1.5762963 :EIG00091: 1.6788743 1.6788743 1.6922891 1.7607856 1.8688064 :EIG00096: 1.9084515 1.9084515 1.9482636 1.9675547 1.9675547 :EIG00101: 1.9687283 1.9909945 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369602 0.421765 2.00000000 :BAN00039: 39 0.378269 0.439648 2.00000000 :BAN00040: 40 0.401574 0.441383 2.00000000 :BAN00041: 41 0.413972 0.458214 2.00000000 :BAN00042: 42 0.440593 0.494553 2.00000000 :BAN00043: 43 0.451367 0.527570 2.00000000 :BAN00044: 44 0.460382 0.546899 1.98144207 :BAN00045: 45 0.494363 0.557416 1.93389493 :BAN00046: 46 0.496506 0.557416 1.90515797 :BAN00047: 47 0.514534 0.657730 0.09581476 :BAN00048: 48 0.517879 0.681831 0.08369028 :BAN00049: 49 0.593409 0.754282 0.00000000 :BAN00050: 50 0.593877 0.754282 0.00000000 :BAN00051: 51 0.743799 0.835607 0.00000000 :BAN00052: 52 0.783563 0.836918 0.00000000 :BAN00053: 53 0.822365 0.842286 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2980 1.2734 1.1717 2.4494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.028567 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799772 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211160 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499185 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.501248 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830497303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243368705 Ry :2S 001: 2S -59.166936995 Ry :2PP001: 2P* -50.869215478 Ry :2P 001: 2P -49.951787169 Ry :3S 001: 3S -5.836271185 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.147 0.000 0.000 -582.147 :1S 002: 1S -860.072696750 Ry :2S 002: 2S -108.205065532 Ry :2PP002: 2P* -96.561627456 Ry :2P 002: 2P -93.874342175 Ry :3S 002: 3S -12.961916045 Ry :3PP002: 3P* -9.050874541 Ry :3P 002: 3P -8.681823575 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545038186 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.916 0.000 0.000 -764.916 :1S 004: 1S -2844.675407316 Ry :2S 004: 2S -451.659575381 Ry :2PP004: 2P* -425.873883754 Ry :2P 004: 2P -395.508530837 Ry :3S 004: 3S -95.664372018 Ry :3PP004: 3P* -84.798415360 Ry :3P 004: 3P -78.879926683 Ry :3DD004: 3D* -59.858097231 Ry :3D 004: 3D -58.591937496 Ry :4S 004: 4S -18.370233590 Ry :4PP004: 4P* -14.373423781 Ry :4P 004: 4P -13.115660609 Ry :4DD004: 4D* -6.567241586 Ry :4D 004: 4D -6.349126314 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865404 0.000000 14883.122768 14888.988172 :RTO002: 2 39.253441 0.000000 34991.570251 35030.823692 :RTO003: 3 15.200878 0.000000 304.050017 319.250895 :RTO004: 4 321.200932 0.000000 350518.815245 350840.016177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213847 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000432 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001025 :DIS : CHARGE DISTANCE ( 0.0012752 for atom 1 spin 1) 0.0004712 :BIG check (qbig,qrms,qtot) 0.425D-03 0.481D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10692 DISTAN 0.0002611 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004808 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 1.1092 Expected 0.0538 Next 0.0380 All 1.0917 :INFO : Bounds 0.359D-01 0.200D+00 0.263D+01 0.359D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.109 PRED 0.054 NEXT 0.038 :INFO : DMIXM and Projections 0.359D-01 0.380D-01 :DIRP : |BROYD|= 0.430D-03 |PRATT|= 0.134D-03 ANGLE= 130.1 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.736D-03 ANGLE= 155.6 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213310 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.456 0.000 0.000 159.456 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 0.000 159.456 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 159.456000000 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 -------- --------- :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 = 0.55105E+00 :EFG001: EFG = 0.75759 *10**21 V / m**2 V20 TOT/SRF= 0.65610 -0.03508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37880 0.00000 0.00000 -0.37880 0.00000 0.00000 0.00000 -0.37880 0.00000 0.00000 -0.37880 0.00000 0.00000 0.00000 0.75759 0.00000 0.00000 0.75759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.88432 *10**21 V / m**2 V20 TOT/SRF= -1.63187 -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 0.94216 0.00000 0.00000 0.94216 0.00000 0.00000 0.00000 0.94216 0.00000 0.00000 0.94216 0.00000 0.00000 0.00000 -1.88432 0.00000 0.00000 -1.88432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07950 *10**21 V / m**2 V20 TOT/SRF= 0.93487 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90138E-01 :EFG004: EFG = 3.50159 *10**21 V / m**2 V20 TOT/SRF= 3.03246 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75079 0.00000 0.00000 -1.75079 0.00000 0.00000 0.00000 -1.75079 0.00000 0.00000 -1.75079 0.00000 0.00000 0.00000 3.50159 0.00000 0.00000 3.50159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.927 0.000 0.000 741.927 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.263 0.000 0.000 886.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552353E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552353E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654097E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214748E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214748E-02 :DEN : DENSITY INTEGRALS = -19163.439757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05147 -0.29118 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475484 -3.3475484 -3.3434453 -3.3434453 -3.3373278 :EIG00006: -3.3364561 -1.9687526 -1.9685102 -1.9679561 -1.9679561 :EIG00011: -1.9678988 -1.9678988 -1.9677598 -1.9677399 -1.9669238 :EIG00016: -1.9668781 -1.7311525 -1.7144842 -0.7940291 -0.6959180 :EIG00021: -0.5449372 -0.5449372 -0.5185356 -0.5098771 -0.5098771 :EIG00026: -0.4254816 -0.2544701 -0.1729419 0.2469474 0.2824885 :EIG00031: 0.2864167 0.3041964 0.3041964 0.3376433 0.3376433 :EIG00036: 0.3430117 0.3923079 0.4131649 0.4131649 0.4139668 :EIG00041: 0.4139668 0.4901697 0.5275416 0.5293194 0.5558706 :EIG00046: 0.5558706 0.5700265 0.6799281 0.7542807 0.7542807 :EIG00051: 0.7581678 0.7835593 0.8344075 0.8348522 0.8365587 :EIG00056: 0.8483511 0.8483511 0.8573361 0.8573361 0.8591686 :EIG00061: 0.8624264 0.8670772 0.8670772 0.8744470 0.8829932 :EIG00066: 0.8829932 0.9004268 0.9362823 0.9633923 0.9931929 :EIG00071: 1.0109244 1.0595474 1.0800873 1.0869459 1.0869459 :EIG00076: 1.1078144 1.1078144 1.1830873 1.2508549 1.2508549 :EIG00081: 1.2674971 1.3573854 1.4378358 1.4617214 1.4617214 :EIG00086: 1.5264799 1.5313099 1.5703848 1.5762969 1.5762969 :EIG00091: 1.6788693 1.6788693 1.6922894 1.7607838 1.8688080 :EIG00096: 1.9084519 1.9084519 1.9482621 1.9675513 1.9675513 :EIG00101: 1.9687249 1.9909874 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421758 2.00000000 :BAN00039: 39 0.378261 0.439650 2.00000000 :BAN00040: 40 0.401569 0.441387 2.00000000 :BAN00041: 41 0.413967 0.458203 2.00000000 :BAN00042: 42 0.440593 0.494564 2.00000000 :BAN00043: 43 0.451368 0.527544 2.00000000 :BAN00044: 44 0.460378 0.546905 1.98142749 :BAN00045: 45 0.494348 0.557418 1.93388873 :BAN00046: 46 0.496502 0.557418 1.90511688 :BAN00047: 47 0.514518 0.657727 0.09583967 :BAN00048: 48 0.517874 0.681826 0.08372724 :BAN00049: 49 0.593397 0.754281 0.00000000 :BAN00050: 50 0.593865 0.754281 0.00000000 :BAN00051: 51 0.743797 0.835601 0.00000000 :BAN00052: 52 0.783559 0.836911 0.00000000 :BAN00053: 53 0.822360 0.842279 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2979 1.2735 1.1718 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.042173 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799226 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211205 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499192 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500687 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831086509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243405443 Ry :2S 001: 2S -59.166972620 Ry :2PP001: 2P* -50.869251654 Ry :2P 001: 2P -49.951823288 Ry :3S 001: 3S -5.836283427 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.364 0.000 0.000 -582.364 :1S 002: 1S -860.072704105 Ry :2S 002: 2S -108.205072481 Ry :2PP002: 2P* -96.561634400 Ry :2P 002: 2P -93.874349119 Ry :3S 002: 3S -12.961924598 Ry :3PP002: 3P* -9.050883091 Ry :3P 002: 3P -8.681832148 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545042207 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.843 0.000 0.000 -764.843 :1S 004: 1S -2844.675402689 Ry :2S 004: 2S -451.659572650 Ry :2PP004: 2P* -425.873880603 Ry :2P 004: 2P -395.508527834 Ry :3S 004: 3S -95.664373068 Ry :3PP004: 3P* -84.798416221 Ry :3P 004: 3P -78.879927741 Ry :3DD004: 3D* -59.858097762 Ry :3D 004: 3D -58.591938096 Ry :4S 004: 4S -18.370238701 Ry :4PP004: 4P* -14.373428991 Ry :4P 004: 4P -13.115665986 Ry :4DD004: 4D* -6.567247220 Ry :4D 004: 4D -6.349131999 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865301 0.000000 14883.123327 14888.988628 :RTO002: 2 39.253603 0.000000 34991.570301 35030.823904 :RTO003: 3 15.200871 0.000000 304.050015 319.250886 :RTO004: 4 321.200953 0.000000 350518.814458 350840.015411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213310 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001107 :DIS : CHARGE DISTANCE ( 0.0013955 for atom 1 spin 1) 0.0005091 :BIG check (qbig,qrms,qtot) 0.465D-03 0.524D-03 0.509D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10674 DISTAN 0.0002879 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0005230 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0953 Expected 0.0380 Next 0.0350 All 1.0882 :INFO : Bounds 0.330D-01 0.200D+00 0.286D+01 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 3.681 RED 1.095 PRED 0.038 NEXT 0.035 :INFO : DMIXM and Projections 0.330D-01 0.350D-01 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.135D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.736D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.563 0.000 0.000 159.563 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 0.000 159.563 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 159.563000000 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 -------- --------- :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 = 0.55105E+00 :EFG001: EFG = 0.75874 *10**21 V / m**2 V20 TOT/SRF= 0.65709 -0.03507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37937 0.00000 0.00000 -0.37937 0.00000 0.00000 0.00000 -0.37937 0.00000 0.00000 -0.37937 0.00000 0.00000 0.00000 0.75874 0.00000 0.00000 0.75874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.88308 *10**21 V / m**2 V20 TOT/SRF= -1.63080 -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 0.94154 0.00000 0.00000 0.94154 0.00000 0.00000 0.00000 0.94154 0.00000 0.00000 0.94154 0.00000 0.00000 0.00000 -1.88308 0.00000 0.00000 -1.88308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07943 *10**21 V / m**2 V20 TOT/SRF= 0.93481 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90139E-01 :EFG004: EFG = 3.50162 *10**21 V / m**2 V20 TOT/SRF= 3.03249 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75081 0.00000 0.00000 -1.75081 0.00000 0.00000 0.00000 -1.75081 0.00000 0.00000 -1.75081 0.00000 0.00000 0.00000 3.50162 0.00000 0.00000 3.50162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.918 0.000 0.000 741.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.329 0.000 0.000 886.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214731E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214731E-02 :DEN : DENSITY INTEGRALS = -19163.440063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05147 -0.29117 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475448 -3.3475448 -3.3434417 -3.3434417 -3.3373297 :EIG00006: -3.3364580 -1.9687486 -1.9685062 -1.9679524 -1.9679524 :EIG00011: -1.9678951 -1.9678951 -1.9677558 -1.9677359 -1.9669201 :EIG00016: -1.9668745 -1.7311522 -1.7144839 -0.7940297 -0.6959189 :EIG00021: -0.5449368 -0.5449368 -0.5185353 -0.5098767 -0.5098767 :EIG00026: -0.4254817 -0.2544689 -0.1729403 0.2469478 0.2824892 :EIG00031: 0.2864163 0.3041958 0.3041958 0.3376435 0.3376435 :EIG00036: 0.3430130 0.3923109 0.4131656 0.4131656 0.4139661 :EIG00041: 0.4139661 0.4901688 0.5275453 0.5293191 0.5558708 :EIG00046: 0.5558708 0.5700302 0.6799289 0.7542816 0.7542816 :EIG00051: 0.7581682 0.7835595 0.8344096 0.8348521 0.8365592 :EIG00056: 0.8483512 0.8483512 0.8573363 0.8573363 0.8591688 :EIG00061: 0.8624267 0.8670773 0.8670773 0.8744472 0.8829932 :EIG00066: 0.8829932 0.9004274 0.9362822 0.9633927 0.9931926 :EIG00071: 1.0109248 1.0595474 1.0800873 1.0869465 1.0869465 :EIG00076: 1.1078146 1.1078146 1.1830875 1.2508554 1.2508554 :EIG00081: 1.2674968 1.3573861 1.4378367 1.4617221 1.4617221 :EIG00086: 1.5264809 1.5313106 1.5703851 1.5762970 1.5762970 :EIG00091: 1.6788698 1.6788698 1.6922899 1.7607843 1.8688078 :EIG00096: 1.9084521 1.9084521 1.9482623 1.9675519 1.9675519 :EIG00101: 1.9687254 1.9909880 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421758 2.00000000 :BAN00039: 39 0.378261 0.439651 2.00000000 :BAN00040: 40 0.401568 0.441387 2.00000000 :BAN00041: 41 0.413966 0.458205 2.00000000 :BAN00042: 42 0.440593 0.494563 2.00000000 :BAN00043: 43 0.451368 0.527548 2.00000000 :BAN00044: 44 0.460379 0.546905 1.98142917 :BAN00045: 45 0.494351 0.557418 1.93388940 :BAN00046: 46 0.496503 0.557418 1.90512151 :BAN00047: 47 0.514521 0.657728 0.09583643 :BAN00048: 48 0.517875 0.681827 0.08372250 :BAN00049: 49 0.593399 0.754282 0.00000000 :BAN00050: 50 0.593867 0.754282 0.00000000 :BAN00051: 51 0.743798 0.835601 0.00000000 :BAN00052: 52 0.783559 0.836911 0.00000000 :BAN00053: 53 0.822360 0.842279 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2979 1.2735 1.1718 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.040484 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799268 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211195 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499191 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500792 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830965423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243399257 Ry :2S 001: 2S -59.166967103 Ry :2PP001: 2P* -50.869245992 Ry :2P 001: 2P -49.951817640 Ry :3S 001: 3S -5.836281423 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.359 0.000 0.000 -582.359 :1S 002: 1S -860.072699254 Ry :2S 002: 2S -108.205067946 Ry :2PP002: 2P* -96.561629814 Ry :2P 002: 2P -93.874344540 Ry :3S 002: 3S -12.961920690 Ry :3PP002: 3P* -9.050879196 Ry :3P 002: 3P -8.681828269 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545044607 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.903 0.000 0.000 -764.903 :1S 004: 1S -2844.675404628 Ry :2S 004: 2S -451.659574315 Ry :2PP004: 2P* -425.873882331 Ry :2P 004: 2P -395.508529539 Ry :3S 004: 3S -95.664374140 Ry :3PP004: 3P* -84.798417323 Ry :3P 004: 3P -78.879928811 Ry :3DD004: 3D* -59.858098917 Ry :3D 004: 3D -58.591939241 Ry :4S 004: 4S -18.370239013 Ry :4PP004: 4P* -14.373429280 Ry :4P 004: 4P -13.115666239 Ry :4DD004: 4D* -6.567247412 Ry :4D 004: 4D -6.349132180 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865316 0.000000 14883.123238 14888.988554 :RTO002: 2 39.253548 0.000000 34991.570266 35030.823815 :RTO003: 3 15.200878 0.000000 304.050016 319.250894 :RTO004: 4 321.200956 0.000000 350518.814549 350840.015505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213879 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213296 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001098 :DIS : CHARGE DISTANCE ( 0.0013797 for atom 1 spin 1) 0.0005042 :BIG check (qbig,qrms,qtot) 0.460D-03 0.518D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10678 DISTAN 0.0002840 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0005174 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9879 Expected 0.0350 Next 0.0348 All 0.9892 :INFO : Bounds 0.334D-01 0.200D+00 0.287D+01 0.334D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.988 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.334D-01 0.348D-01 :DIRP : |BROYD|= 0.267D-04 |PRATT|= 0.135D-03 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.719D-04 |PRATT|= 0.736D-03 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261915 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.559 0.000 0.000 159.559 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 0.000 159.559 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 159.559000000 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 -------- --------- :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 = 0.55105E+00 :EFG001: EFG = 0.75824 *10**21 V / m**2 V20 TOT/SRF= 0.65665 -0.03507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37912 0.00000 0.00000 -0.37912 0.00000 0.00000 0.00000 -0.37912 0.00000 0.00000 -0.37912 0.00000 0.00000 0.00000 0.75824 0.00000 0.00000 0.75824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.88366 *10**21 V / m**2 V20 TOT/SRF= -1.63130 -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 0.94183 0.00000 0.00000 0.94183 0.00000 0.00000 0.00000 0.94183 0.00000 0.00000 0.94183 0.00000 0.00000 0.00000 -1.88366 0.00000 0.00000 -1.88366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90139E-01 :EFG004: EFG = 3.50164 *10**21 V / m**2 V20 TOT/SRF= 3.03251 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75082 0.00000 0.00000 -1.75082 0.00000 0.00000 0.00000 -1.75082 0.00000 0.00000 -1.75082 0.00000 0.00000 0.00000 3.50164 0.00000 0.00000 3.50164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.907 0.000 0.000 741.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.290 0.000 0.000 886.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552479E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214732E-02 :DEN : DENSITY INTEGRALS = -19163.440067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05147 -0.29118 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475456 -3.3475456 -3.3434424 -3.3434424 -3.3373290 :EIG00006: -3.3364573 -1.9687503 -1.9685080 -1.9679541 -1.9679541 :EIG00011: -1.9678968 -1.9678968 -1.9677576 -1.9677377 -1.9669218 :EIG00016: -1.9668761 -1.7311520 -1.7144838 -0.7940288 -0.6959177 :EIG00021: -0.5449367 -0.5449367 -0.5185352 -0.5098766 -0.5098766 :EIG00026: -0.4254813 -0.2544693 -0.1729408 0.2469481 0.2824889 :EIG00031: 0.2864172 0.3041967 0.3041967 0.3376435 0.3376435 :EIG00036: 0.3430128 0.3923102 0.4131654 0.4131654 0.4139671 :EIG00041: 0.4139671 0.4901692 0.5275445 0.5293193 0.5558708 :EIG00046: 0.5558708 0.5700294 0.6799289 0.7542814 0.7542814 :EIG00051: 0.7581682 0.7835597 0.8344090 0.8348526 0.8365591 :EIG00056: 0.8483516 0.8483516 0.8573366 0.8573366 0.8591691 :EIG00061: 0.8624269 0.8670777 0.8670777 0.8744475 0.8829936 :EIG00066: 0.8829936 0.9004274 0.9362825 0.9633928 0.9931930 :EIG00071: 1.0109249 1.0595475 1.0800875 1.0869464 1.0869464 :EIG00076: 1.1078147 1.1078147 1.1830876 1.2508555 1.2508555 :EIG00081: 1.2674972 1.3573859 1.4378365 1.4617220 1.4617220 :EIG00086: 1.5264806 1.5313106 1.5703850 1.5762970 1.5762970 :EIG00091: 1.6788700 1.6788700 1.6922895 1.7607842 1.8688079 :EIG00096: 1.9084521 1.9084521 1.9482624 1.9675518 1.9675518 :EIG00101: 1.9687253 1.9909880 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421759 2.00000000 :BAN00039: 39 0.378262 0.439651 2.00000000 :BAN00040: 40 0.401569 0.441387 2.00000000 :BAN00041: 41 0.413967 0.458204 2.00000000 :BAN00042: 42 0.440593 0.494564 2.00000000 :BAN00043: 43 0.451368 0.527547 2.00000000 :BAN00044: 44 0.460379 0.546905 1.98142779 :BAN00045: 45 0.494350 0.557418 1.93388747 :BAN00046: 46 0.496503 0.557418 1.90511734 :BAN00047: 47 0.514520 0.657727 0.09583593 :BAN00048: 48 0.517875 0.681827 0.08372278 :BAN00049: 49 0.593399 0.754281 0.00000000 :BAN00050: 50 0.593867 0.754281 0.00000000 :BAN00051: 51 0.743798 0.835601 0.00000000 :BAN00052: 52 0.783560 0.836911 0.00000000 :BAN00053: 53 0.822360 0.842279 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2979 1.2735 1.1718 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.040931 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799276 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211202 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499192 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500741 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830992311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243401742 Ry :2S 001: 2S -59.166968722 Ry :2PP001: 2P* -50.869247739 Ry :2P 001: 2P -49.951819375 Ry :3S 001: 3S -5.836281724 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.348 0.000 0.000 -582.348 :1S 002: 1S -860.072702260 Ry :2S 002: 2S -108.205070682 Ry :2PP002: 2P* -96.561632605 Ry :2P 002: 2P -93.874347324 Ry :3S 002: 3S -12.961922482 Ry :3PP002: 3P* -9.050880974 Ry :3P 002: 3P -8.681830027 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545041760 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.867 0.000 0.000 -764.867 :1S 004: 1S -2844.675401623 Ry :2S 004: 2S -451.659571742 Ry :2PP004: 2P* -425.873879662 Ry :2P 004: 2P -395.508526905 Ry :3S 004: 3S -95.664372423 Ry :3PP004: 3P* -84.798415563 Ry :3P 004: 3P -78.879927095 Ry :3DD004: 3D* -59.858097083 Ry :3D 004: 3D -58.591937422 Ry :4S 004: 4S -18.370238226 Ry :4PP004: 4P* -14.373428518 Ry :4P 004: 4P -13.115665519 Ry :4DD004: 4D* -6.567246760 Ry :4D 004: 4D -6.349131540 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865313 0.000000 14883.123297 14888.988610 :RTO002: 2 39.253565 0.000000 34991.570316 35030.823881 :RTO003: 3 15.200872 0.000000 304.050014 319.250886 :RTO004: 4 321.200955 0.000000 350518.814351 350840.015306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261915 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001112 :DIS : CHARGE DISTANCE ( 0.0013815 for atom 1 spin 1) 0.0005044 :BIG check (qbig,qrms,qtot) 0.460D-03 0.519D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10679 DISTAN 0.0002853 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0005191 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 1.0037 Expected 0.0348 Next 0.0348 All 1.0032 :INFO : Bounds 0.332D-01 0.200D+00 0.287D+01 0.332D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 1.004 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.332D-01 0.348D-01 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.135D-03 ANGLE= 103.4 DEGREES :DIRB : |BROYD|= 0.631D-04 |PRATT|= 0.736D-03 ANGLE= 123.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.559 0.000 0.000 159.559 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 0.000 159.559 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 159.559000000 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 -------- --------- :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 = 0.55105E+00 :EFG001: EFG = 0.75779 *10**21 V / m**2 V20 TOT/SRF= 0.65626 -0.03507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37889 0.00000 0.00000 -0.37889 0.00000 0.00000 0.00000 -0.37889 0.00000 0.00000 -0.37889 0.00000 0.00000 0.00000 0.75779 0.00000 0.00000 0.75779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.88403 *10**21 V / m**2 V20 TOT/SRF= -1.63162 -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 0.94202 0.00000 0.00000 0.94202 0.00000 0.00000 0.00000 0.94202 0.00000 0.00000 0.94202 0.00000 0.00000 0.00000 -1.88403 0.00000 0.00000 -1.88403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90139E-01 :EFG004: EFG = 3.50164 *10**21 V / m**2 V20 TOT/SRF= 3.03251 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75082 0.00000 0.00000 -1.75082 0.00000 0.00000 0.00000 -1.75082 0.00000 0.00000 -1.75082 0.00000 0.00000 0.00000 3.50164 0.00000 0.00000 3.50164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.898 0.000 0.000 741.898 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 886.286 0.000 0.000 886.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654118E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214727E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214727E-02 :DEN : DENSITY INTEGRALS = -19163.440174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05147 -0.29118 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475459 -3.3475459 -3.3434428 -3.3434428 -3.3373283 :EIG00006: -3.3364566 -1.9687505 -1.9685082 -1.9679543 -1.9679543 :EIG00011: -1.9678970 -1.9678970 -1.9677578 -1.9677378 -1.9669220 :EIG00016: -1.9668763 -1.7311519 -1.7144837 -0.7940288 -0.6959176 :EIG00021: -0.5449366 -0.5449366 -0.5185352 -0.5098765 -0.5098765 :EIG00026: -0.4254812 -0.2544692 -0.1729406 0.2469481 0.2824890 :EIG00031: 0.2864172 0.3041967 0.3041967 0.3376437 0.3376437 :EIG00036: 0.3430126 0.3923097 0.4131656 0.4131656 0.4139672 :EIG00041: 0.4139672 0.4901696 0.5275440 0.5293196 0.5558710 :EIG00046: 0.5558710 0.5700289 0.6799290 0.7542817 0.7542817 :EIG00051: 0.7581684 0.7835600 0.8344088 0.8348528 0.8365592 :EIG00056: 0.8483520 0.8483520 0.8573370 0.8573370 0.8591694 :EIG00061: 0.8624272 0.8670780 0.8670780 0.8744478 0.8829940 :EIG00066: 0.8829940 0.9004275 0.9362829 0.9633929 0.9931934 :EIG00071: 1.0109250 1.0595475 1.0800877 1.0869464 1.0869464 :EIG00076: 1.1078148 1.1078148 1.1830877 1.2508556 1.2508556 :EIG00081: 1.2674974 1.3573859 1.4378366 1.4617220 1.4617220 :EIG00086: 1.5264807 1.5313108 1.5703852 1.5762970 1.5762970 :EIG00091: 1.6788701 1.6788701 1.6922893 1.7607844 1.8688080 :EIG00096: 1.9084522 1.9084522 1.9482626 1.9675519 1.9675519 :EIG00101: 1.9687254 1.9909880 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421759 2.00000000 :BAN00039: 39 0.378261 0.439651 2.00000000 :BAN00040: 40 0.401569 0.441387 2.00000000 :BAN00041: 41 0.413967 0.458204 2.00000000 :BAN00042: 42 0.440593 0.494564 2.00000000 :BAN00043: 43 0.451368 0.527547 2.00000000 :BAN00044: 44 0.460379 0.546905 1.98142643 :BAN00045: 45 0.494350 0.557418 1.93388548 :BAN00046: 46 0.496503 0.557418 1.90511314 :BAN00047: 47 0.514520 0.657728 0.09583487 :BAN00048: 48 0.517875 0.681827 0.08372241 :BAN00049: 49 0.593399 0.754282 0.00000000 :BAN00050: 50 0.593866 0.754282 0.00000000 :BAN00051: 51 0.743798 0.835602 0.00000000 :BAN00052: 52 0.783560 0.836912 0.00000000 :BAN00053: 53 0.822361 0.842280 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2979 1.2735 1.1718 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.041236 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799278 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211202 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499192 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500719 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999984 :SUM : SUM OF EIGENVALUES = -81.830995944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243403189 Ry :2S 001: 2S -59.166969408 Ry :2PP001: 2P* -50.869248529 Ry :2P 001: 2P -49.951820156 Ry :3S 001: 3S -5.836281711 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.338 0.000 0.000 -582.338 :1S 002: 1S -860.072703403 Ry :2S 002: 2S -108.205071665 Ry :2PP002: 2P* -96.561633625 Ry :2P 002: 2P -93.874348339 Ry :3S 002: 3S -12.961922721 Ry :3PP002: 3P* -9.050881205 Ry :3P 002: 3P -8.681830242 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545041145 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.863 0.000 0.000 -764.863 :1S 004: 1S -2844.675398465 Ry :2S 004: 2S -451.659569064 Ry :2PP004: 2P* -425.873876879 Ry :2P 004: 2P -395.508524159 Ry :3S 004: 3S -95.664370678 Ry :3PP004: 3P* -84.798413772 Ry :3P 004: 3P -78.879925351 Ry :3DD004: 3D* -59.858095211 Ry :3D 004: 3D -58.591935567 Ry :4S 004: 4S -18.370237451 Ry :4PP004: 4P* -14.373427770 Ry :4P 004: 4P -13.115664814 Ry :4DD004: 4D* -6.567246124 Ry :4D 004: 4D -6.349130918 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865315 0.000000 14883.123345 14888.988659 :RTO002: 2 39.253560 0.000000 34991.570356 35030.823916 :RTO003: 3 15.200870 0.000000 304.050013 319.250884 :RTO004: 4 321.200942 0.000000 350518.814129 350840.015071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267149 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213844 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966809 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000414 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001118 :DIS : CHARGE DISTANCE ( 0.0013799 for atom 1 spin 1) 0.0005036 :BIG check (qbig,qrms,qtot) 0.460D-03 0.518D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10681 DISTAN 0.0002858 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0005199 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 1.0018 Expected 0.0348 Next 0.0344 All 1.0017 :INFO : Bounds 0.332D-01 0.200D+00 0.291D+01 0.332D-01 :DIRM : MEMORY 8/8 RESCALE 3.666 RED 1.002 PRED 0.035 NEXT 0.034 :INFO : DMIXM and Projections 0.332D-01 0.344D-01 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.135D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.544D-04 |PRATT|= 0.736D-03 ANGLE= 78.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213313 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.560 0.000 0.000 159.560 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 0.000 159.560 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 159.560000000 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 -------- --------- :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 = 0.55105E+00 :EFG001: EFG = 0.75803 *10**21 V / m**2 V20 TOT/SRF= 0.65647 -0.03507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37902 0.00000 0.00000 -0.37902 0.00000 0.00000 0.00000 -0.37902 0.00000 0.00000 -0.37902 0.00000 0.00000 0.00000 0.75803 0.00000 0.00000 0.75803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.88363 *10**21 V / m**2 V20 TOT/SRF= -1.63127 -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 0.94181 0.00000 0.00000 0.94181 0.00000 0.00000 0.00000 0.94181 0.00000 0.00000 0.94181 0.00000 0.00000 0.00000 -1.88363 0.00000 0.00000 -1.88363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90138E-01 :EFG004: EFG = 3.50145 *10**21 V / m**2 V20 TOT/SRF= 3.03235 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75073 0.00000 0.00000 -1.75073 0.00000 0.00000 0.00000 -1.75073 0.00000 0.00000 -1.75073 0.00000 0.00000 0.00000 3.50145 0.00000 0.00000 3.50145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.913 0.000 0.000 741.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.294 0.000 0.000 886.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654129E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654129E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :DEN : DENSITY INTEGRALS = -19163.440075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63586 0.19843 -0.83429 v5,v5c,v5x -1.05147 -0.29118 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63480 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475445 -3.3475445 -3.3434414 -3.3434414 -3.3373268 :EIG00006: -3.3364551 -1.9687498 -1.9685074 -1.9679536 -1.9679536 :EIG00011: -1.9678963 -1.9678963 -1.9677571 -1.9677371 -1.9669213 :EIG00016: -1.9668756 -1.7311529 -1.7144846 -0.7940286 -0.6959171 :EIG00021: -0.5449374 -0.5449374 -0.5185359 -0.5098774 -0.5098774 :EIG00026: -0.4254815 -0.2544687 -0.1729403 0.2469484 0.2824897 :EIG00031: 0.2864175 0.3041969 0.3041969 0.3376445 0.3376445 :EIG00036: 0.3430134 0.3923111 0.4131664 0.4131664 0.4139676 :EIG00041: 0.4139676 0.4901708 0.5275454 0.5293205 0.5558721 :EIG00046: 0.5558721 0.5700303 0.6799292 0.7542822 0.7542822 :EIG00051: 0.7581681 0.7835593 0.8344096 0.8348516 0.8365593 :EIG00056: 0.8483506 0.8483506 0.8573358 0.8573358 0.8591681 :EIG00061: 0.8624263 0.8670767 0.8670767 0.8744467 0.8829926 :EIG00066: 0.8829926 0.9004268 0.9362820 0.9633924 0.9931929 :EIG00071: 1.0109243 1.0595478 1.0800877 1.0869465 1.0869465 :EIG00076: 1.1078146 1.1078146 1.1830877 1.2508557 1.2508557 :EIG00081: 1.2674974 1.3573860 1.4378368 1.4617220 1.4617220 :EIG00086: 1.5264812 1.5313106 1.5703854 1.5762973 1.5762973 :EIG00091: 1.6788701 1.6788701 1.6922902 1.7607844 1.8688082 :EIG00096: 1.9084524 1.9084524 1.9482623 1.9675520 1.9675520 :EIG00101: 1.9687253 1.9909880 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421759 2.00000000 :BAN00039: 39 0.378262 0.439652 2.00000000 :BAN00040: 40 0.401569 0.441388 2.00000000 :BAN00041: 41 0.413968 0.458205 2.00000000 :BAN00042: 42 0.440595 0.494565 2.00000000 :BAN00043: 43 0.451369 0.527548 2.00000000 :BAN00044: 44 0.460379 0.546906 1.98142836 :BAN00045: 45 0.494351 0.557419 1.93388846 :BAN00046: 46 0.496504 0.557419 1.90511940 :BAN00047: 47 0.514521 0.657728 0.09583826 :BAN00048: 48 0.517876 0.681827 0.08372551 :BAN00049: 49 0.593400 0.754282 0.00000000 :BAN00050: 50 0.593868 0.754282 0.00000000 :BAN00051: 51 0.743798 0.835600 0.00000000 :BAN00052: 52 0.783559 0.836910 0.00000000 :BAN00053: 53 0.822360 0.842278 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1926 0.0261 2.1185 4.3052 0.0000 1.2979 1.2735 1.1718 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1202 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.041326 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.799305 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 3.0150 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211209 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499195 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500733 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830942439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243400354 Ry :2S 001: 2S -59.166967351 Ry :2PP001: 2P* -50.869246366 Ry :2P 001: 2P -49.951818004 Ry :3S 001: 3S -5.836280253 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.353 0.000 0.000 -582.353 :1S 002: 1S -860.072701743 Ry :2S 002: 2S -108.205070123 Ry :2PP002: 2P* -96.561632050 Ry :2P 002: 2P -93.874346768 Ry :3S 002: 3S -12.961921962 Ry :3PP002: 3P* -9.050880455 Ry :3P 002: 3P -8.681829509 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545039594 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.873 0.000 0.000 -764.873 :1S 004: 1S -2844.675402548 Ry :2S 004: 2S -451.659572768 Ry :2PP004: 2P* -425.873880669 Ry :2P 004: 2P -395.508527918 Ry :3S 004: 3S -95.664373578 Ry :3PP004: 3P* -84.798416712 Ry :3P 004: 3P -78.879928249 Ry :3DD004: 3D* -59.858098223 Ry :3D 004: 3D -58.591938564 Ry :4S 004: 4S -18.370239367 Ry :4PP004: 4P* -14.373429654 Ry :4P 004: 4P -13.115666649 Ry :4DD004: 4D* -6.567247873 Ry :4D 004: 4D -6.349132651 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865308 0.000000 14883.123297 14888.988605 :RTO002: 2 39.253558 0.000000 34991.570324 35030.823882 :RTO003: 3 15.200866 0.000000 304.050013 319.250878 :RTO004: 4 321.201001 0.000000 350518.814261 350840.015262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213816 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213313 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001146 :DIS : CHARGE DISTANCE ( 0.0013794 for atom 1 spin 1) 0.0005043 :BIG check (qbig,qrms,qtot) 0.460D-03 0.519D-03 0.504D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10683 DISTAN 0.0002860 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0005194 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9998 Expected 0.0344 Next 0.2810 All 0.9990 :INFO : Bounds 0.332D-01 0.200D+00 0.356D+00 0.332D-01 :DIRM : MEMORY 8/8 RESCALE 4.488 RED 1.000 PRED 0.034 NEXT 0.281 :INFO : DMIXM and Projections 0.332D-01 0.281D+00 :DIRP : |BROYD|= 0.439D-02 |PRATT|= 0.165D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.742D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.560 0.000 0.000 159.560 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 0.000 159.560 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 159.560000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.86538 *10**21 V / m**2 V20 TOT/SRF= 0.74944 -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 -0.43269 0.00000 0.00000 -0.43269 0.00000 0.00000 0.00000 -0.43269 0.00000 0.00000 -0.43269 0.00000 0.00000 0.00000 0.86538 0.00000 0.00000 0.86538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.80892 *10**21 V / m**2 V20 TOT/SRF= -1.56657 -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 0.90446 0.00000 0.00000 0.90446 0.00000 0.00000 0.00000 0.90446 0.00000 0.00000 0.90446 0.00000 0.00000 0.00000 -1.80892 0.00000 0.00000 -1.80892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08029 *10**21 V / m**2 V20 TOT/SRF= 0.93556 -0.09372 V22 TOT/SRF= 0.00000 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 1.08029 0.00000 0.00000 1.08029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90216E-01 :EFG004: EFG = 3.51642 *10**21 V / m**2 V20 TOT/SRF= 3.04531 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75821 0.00000 0.00000 -1.75821 0.00000 0.00000 0.00000 -1.75821 0.00000 0.00000 -1.75821 0.00000 0.00000 0.00000 3.51642 0.00000 0.00000 3.51642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.544 0.000 0.000 740.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.203 0.000 0.000 887.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654951E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654951E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214341E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214341E-02 :DEN : DENSITY INTEGRALS = -19163.459304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05136 -0.29093 -0.76043 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472652 -3.3472652 -3.3431610 -3.3431610 -3.3375698 :EIG00006: -3.3366983 -1.9686222 -1.9683798 -1.9678376 -1.9678376 :EIG00011: -1.9677803 -1.9677803 -1.9676281 -1.9676081 -1.9668114 :EIG00016: -1.9667658 -1.7310813 -1.7144127 -0.7939763 -0.6958680 :EIG00021: -0.5448614 -0.5448614 -0.5184829 -0.5098000 -0.5098000 :EIG00026: -0.4254358 -0.2544519 -0.1729074 0.2470232 0.2824833 :EIG00031: 0.2864752 0.3042471 0.3042471 0.3376074 0.3376074 :EIG00036: 0.3431205 0.3925324 0.4131487 0.4131487 0.4140060 :EIG00041: 0.4140060 0.4900297 0.5278360 0.5292268 0.5558324 :EIG00046: 0.5558324 0.5703269 0.6799653 0.7542882 0.7542882 :EIG00051: 0.7581860 0.7835869 0.8345494 0.8349161 0.8365683 :EIG00056: 0.8484179 0.8484179 0.8573933 0.8573933 0.8592331 :EIG00061: 0.8624739 0.8671349 0.8671349 0.8745071 0.8830576 :EIG00066: 0.8830576 0.9004983 0.9363095 0.9634483 0.9931842 :EIG00071: 1.0109928 1.0595333 1.0801011 1.0869881 1.0869881 :EIG00076: 1.1078456 1.1078456 1.1831127 1.2508918 1.2508918 :EIG00081: 1.2674853 1.3574269 1.4378559 1.4617672 1.4617672 :EIG00086: 1.5265162 1.5313510 1.5703497 1.5762843 1.5762843 :EIG00091: 1.6789161 1.6789161 1.6922724 1.7607990 1.8687827 :EIG00096: 1.9084399 1.9084399 1.9482714 1.9675843 1.9675843 :EIG00101: 1.9687533 1.9910586 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369656 0.421818 2.00000000 :BAN00039: 39 0.378346 0.439619 2.00000000 :BAN00040: 40 0.401617 0.441332 2.00000000 :BAN00041: 41 0.414006 0.458322 2.00000000 :BAN00042: 42 0.440584 0.494423 2.00000000 :BAN00043: 43 0.451360 0.527839 2.00000000 :BAN00044: 44 0.460419 0.546831 1.98159579 :BAN00045: 45 0.494497 0.557381 1.93397595 :BAN00046: 46 0.496535 0.557381 1.90558561 :BAN00047: 47 0.514693 0.657765 0.09555154 :BAN00048: 48 0.517927 0.681877 0.08329111 :BAN00049: 49 0.593524 0.754288 0.00000000 :BAN00050: 50 0.593990 0.754288 0.00000000 :BAN00051: 51 0.743808 0.835659 0.00000000 :BAN00052: 52 0.783587 0.836975 0.00000000 :BAN00053: 53 0.822410 0.842341 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2989 1.2717 1.1706 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3616 0.3960 6.1200 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879168 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3957 0.0565 0.4683 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.803452 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 1.4814 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210753 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499114 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3258 0.1568 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505878 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.824697187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0998658958 = 26.1653399436 sum_i Sigma_oo(i)*n(i)/2= 81.866003991 *n/2= 81.9006299534 :EORB -0.705699362056 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242998931 Ry :2S 001: 2S -59.166594689 Ry :2PP001: 2P* -50.868865747 Ry :2P 001: 2P -49.951438177 Ry :3S 001: 3S -5.836159007 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.483 0.000 0.000 -581.483 :1S 002: 1S -860.072547667 Ry :2S 002: 2S -108.204930352 Ry :2PP002: 2P* -96.561490321 Ry :2P 002: 2P -93.874205306 Ry :3S 002: 3S -12.961797565 Ry :3PP002: 3P* -9.050756534 Ry :3P 002: 3P -8.681706004 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545031007 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.775 0.000 0.000 -765.775 :1S 004: 1S -2844.675483719 Ry :2S 004: 2S -451.659629469 Ry :2PP004: 2P* -425.873942739 Ry :2P 004: 2P -395.508588094 Ry :3S 004: 3S -95.664382639 Ry :3PP004: 3P* -84.798428150 Ry :3P 004: 3P -78.879937223 Ry :3DD004: 3D* -59.858113785 Ry :3D 004: 3D -58.591953257 Ry :4S 004: 4S -18.370197997 Ry :4PP004: 4P* -14.373387013 Ry :4P 004: 4P -13.115621876 Ry :4DD004: 4D* -6.567199749 Ry :4D 004: 4D -6.349083875 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866394 0.000000 14883.117083 14888.983477 :RTO002: 2 39.251643 0.000000 34991.568910 35030.820553 :RTO003: 3 15.200995 0.000000 304.050062 319.251057 :RTO004: 4 321.200729 0.000000 350518.824147 350840.024876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266372 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0002489 for atom 1 spin 1) 0.0001658 :BIG check (qbig,qrms,qtot) 0.830D-04 0.127D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10756 DISTAN 0.0001337 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001247 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.3717 Expected 0.2810 Next 0.9773 All 0.2547 :INFO : Bounds 0.665D-01 0.200D+00 0.102D+00 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 4.248 RED 0.372 PRED 0.281 NEXT 0.977 :INFO : DMIXM and Projections 0.665D-01 0.977D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.146D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.548D-03 |PRATT|= 0.377D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483122 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.061 0.000 0.000 159.061 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 0.000 159.061 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 159.061000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.86383 *10**21 V / m**2 V20 TOT/SRF= 0.74810 -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 -0.43191 0.00000 0.00000 -0.43191 0.00000 0.00000 0.00000 -0.43191 0.00000 0.00000 -0.43191 0.00000 0.00000 0.00000 0.86383 0.00000 0.00000 0.86383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.81002 *10**21 V / m**2 V20 TOT/SRF= -1.56753 -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 0.90501 0.00000 0.00000 0.90501 0.00000 0.00000 0.00000 0.90501 0.00000 0.00000 0.90501 0.00000 0.00000 0.00000 -1.81002 0.00000 0.00000 -1.81002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08009 *10**21 V / m**2 V20 TOT/SRF= 0.93538 -0.09372 V22 TOT/SRF= 0.00000 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 1.08009 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 = 0.90229E-01 :EFG004: EFG = 3.51572 *10**21 V / m**2 V20 TOT/SRF= 3.04471 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75786 0.00000 0.00000 -1.75786 0.00000 0.00000 0.00000 -1.75786 0.00000 0.00000 -1.75786 0.00000 0.00000 0.00000 3.51572 0.00000 0.00000 3.51572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.308 0.000 0.000 741.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.901 0.000 0.000 886.901 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654925E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654925E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214365E-02 :DEN : DENSITY INTEGRALS = -19163.460421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05140 -0.29098 -0.76042 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473011 -3.3473011 -3.3431969 -3.3431969 -3.3375970 :EIG00006: -3.3367255 -1.9686200 -1.9683776 -1.9678351 -1.9678351 :EIG00011: -1.9677778 -1.9677778 -1.9676259 -1.9676060 -1.9668086 :EIG00016: -1.9667630 -1.7310670 -1.7143987 -0.7939564 -0.6958444 :EIG00021: -0.5448466 -0.5448466 -0.5184707 -0.5097857 -0.5097857 :EIG00026: -0.4254223 -0.2544638 -0.1729148 0.2470313 0.2824717 :EIG00031: 0.2864963 0.3042662 0.3042662 0.3375901 0.3375901 :EIG00036: 0.3431076 0.3924960 0.4131305 0.4131305 0.4140228 :EIG00041: 0.4140228 0.4900067 0.5277992 0.5292112 0.5558077 :EIG00046: 0.5558077 0.5702896 0.6799668 0.7542779 0.7542779 :EIG00051: 0.7581891 0.7835969 0.8345295 0.8349335 0.8365658 :EIG00056: 0.8484341 0.8484341 0.8574078 0.8574078 0.8592481 :EIG00061: 0.8624840 0.8671497 0.8671497 0.8745228 0.8830739 :EIG00066: 0.8830739 0.9005117 0.9363183 0.9634599 0.9931924 :EIG00071: 1.0110076 1.0595273 1.0801102 1.0869873 1.0869873 :EIG00076: 1.1078509 1.1078509 1.1831196 1.2508950 1.2508950 :EIG00081: 1.2674906 1.3574233 1.4378542 1.4617670 1.4617670 :EIG00086: 1.5265014 1.5313588 1.5703405 1.5762757 1.5762757 :EIG00091: 1.6789247 1.6789247 1.6922541 1.7607979 1.8687800 :EIG00096: 1.9084348 1.9084348 1.9482771 1.9675859 1.9675859 :EIG00101: 1.9687559 1.9910619 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369644 0.421837 2.00000000 :BAN00039: 39 0.378345 0.439594 2.00000000 :BAN00040: 40 0.401635 0.441304 2.00000000 :BAN00041: 41 0.414023 0.458289 2.00000000 :BAN00042: 42 0.440556 0.494399 2.00000000 :BAN00043: 43 0.451343 0.527802 2.00000000 :BAN00044: 44 0.460415 0.546819 1.98158987 :BAN00045: 45 0.494476 0.557357 1.93399992 :BAN00046: 46 0.496508 0.557357 1.90556788 :BAN00047: 47 0.514668 0.657753 0.09555553 :BAN00048: 48 0.517900 0.681876 0.08328681 :BAN00049: 49 0.593493 0.754278 0.00000000 :BAN00050: 50 0.593959 0.754278 0.00000000 :BAN00051: 51 0.743800 0.835674 0.00000000 :BAN00052: 52 0.783597 0.836991 0.00000000 :BAN00053: 53 0.822420 0.842357 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2969 1.2725 1.1688 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1194 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.875118 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827349 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.819324 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421409 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211051 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.499010 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826204826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243035008 Ry :2S 001: 2S -59.166628322 Ry :2PP001: 2P* -50.868899651 Ry :2P 001: 2P -49.951472058 Ry :3S 001: 3S -5.836191889 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.916 0.000 0.000 -581.916 :1S 002: 1S -860.072542996 Ry :2S 002: 2S -108.204926873 Ry :2PP002: 2P* -96.561486702 Ry :2P 002: 2P -93.874201705 Ry :3S 002: 3S -12.961794652 Ry :3PP002: 3P* -9.050753666 Ry :3P 002: 3P -8.681703161 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545000170 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.527 0.000 0.000 -765.527 :1S 004: 1S -2844.675454765 Ry :2S 004: 2S -451.659602642 Ry :2PP004: 2P* -425.873915449 Ry :2P 004: 2P -395.508560968 Ry :3S 004: 3S -95.664359909 Ry :3PP004: 3P* -84.798405215 Ry :3P 004: 3P -78.879914502 Ry :3DD004: 3D* -59.858090498 Ry :3D 004: 3D -58.591930045 Ry :4S 004: 4S -18.370179805 Ry :4PP004: 4P* -14.373368961 Ry :4P 004: 4P -13.115604042 Ry :4DD004: 4D* -6.567182295 Ry :4D 004: 4D -6.349066491 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866063 0.000000 14883.117165 14888.983228 :RTO002: 2 39.249530 0.000000 34991.568924 35030.818454 :RTO003: 3 15.200965 0.000000 304.050054 319.251019 :RTO004: 4 321.200382 0.000000 350518.823173 350840.023555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214094 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000919 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000823 :DIS : CHARGE DISTANCE ( 0.0008317 for atom 1 spin 1) 0.0002898 :BIG check (qbig,qrms,qtot) 0.277D-03 0.302D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10753 DISTAN 0.0001571 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002667 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.7252 Expected 0.9773 Next 0.3980 All 2.0243 :INFO : Bounds 0.332D-01 0.200D+00 0.251D+00 0.332D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 1.725 PRED 0.977 NEXT 0.398 :INFO : DMIXM and Projections 0.332D-01 0.398D+00 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.853D-04 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.381D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.392 0.000 0.000 159.392 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 0.000 159.392 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 159.392000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.85477 *10**21 V / m**2 V20 TOT/SRF= 0.74025 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42738 0.00000 0.00000 -0.42738 0.00000 0.00000 0.00000 -0.42738 0.00000 0.00000 -0.42738 0.00000 0.00000 0.00000 0.85477 0.00000 0.00000 0.85477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.81872 *10**21 V / m**2 V20 TOT/SRF= -1.57506 -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 0.90936 0.00000 0.00000 0.90936 0.00000 0.00000 0.00000 0.90936 0.00000 0.00000 0.90936 0.00000 0.00000 0.00000 -1.81872 0.00000 0.00000 -1.81872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08010 *10**21 V / m**2 V20 TOT/SRF= 0.93540 -0.09372 V22 TOT/SRF= 0.00000 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 1.08010 0.00000 0.00000 1.08010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90219E-01 :EFG004: EFG = 3.51394 *10**21 V / m**2 V20 TOT/SRF= 3.04316 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75697 0.00000 0.00000 -1.75697 0.00000 0.00000 0.00000 -1.75697 0.00000 0.00000 -1.75697 0.00000 0.00000 0.00000 3.51394 0.00000 0.00000 3.51394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.384 0.000 0.000 741.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.849 0.000 0.000 886.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214427E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214427E-02 :DEN : DENSITY INTEGRALS = -19163.457745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19848 -0.83430 v5,v5c,v5x -1.05140 -0.29100 -0.76040 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63483 v5,v5c,v5x 0.33452 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473290 -3.3473290 -3.3432250 -3.3432250 -3.3375784 :EIG00006: -3.3367069 -1.9686340 -1.9683917 -1.9678476 -1.9678476 :EIG00011: -1.9677903 -1.9677903 -1.9676401 -1.9676202 -1.9668204 :EIG00016: -1.9667748 -1.7310771 -1.7144087 -0.7939661 -0.6958549 :EIG00021: -0.5448574 -0.5448574 -0.5184782 -0.5097966 -0.5097966 :EIG00026: -0.4254297 -0.2544642 -0.1729179 0.2470211 0.2824724 :EIG00031: 0.2864854 0.3042568 0.3042568 0.3375934 0.3375934 :EIG00036: 0.3430975 0.3924767 0.4131327 0.4131327 0.4140144 :EIG00041: 0.4140144 0.4900183 0.5277720 0.5292179 0.5558114 :EIG00046: 0.5558114 0.5702615 0.6799619 0.7542755 0.7542755 :EIG00051: 0.7581848 0.7835916 0.8345166 0.8349236 0.8365647 :EIG00056: 0.8484240 0.8484240 0.8573992 0.8573992 0.8592386 :EIG00061: 0.8624771 0.8671410 0.8671410 0.8745136 0.8830641 :EIG00066: 0.8830641 0.9005015 0.9363131 0.9634517 0.9931910 :EIG00071: 1.0109975 1.0595283 1.0801067 1.0869829 1.0869829 :EIG00076: 1.1078464 1.1078464 1.1831149 1.2508899 1.2508899 :EIG00081: 1.2674896 1.3574194 1.4378520 1.4617619 1.4617619 :EIG00086: 1.5264992 1.5313526 1.5703456 1.5762777 1.5762777 :EIG00091: 1.6789175 1.6789175 1.6922581 1.7607956 1.8687825 :EIG00096: 1.9084364 1.9084364 1.9482741 1.9675814 1.9675814 :EIG00101: 1.9687520 1.9910532 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369638 0.421826 2.00000000 :BAN00039: 39 0.378335 0.439596 2.00000000 :BAN00040: 40 0.401626 0.441310 2.00000000 :BAN00041: 41 0.414014 0.458279 2.00000000 :BAN00042: 42 0.440558 0.494411 2.00000000 :BAN00043: 43 0.451343 0.527775 2.00000000 :BAN00044: 44 0.460410 0.546824 1.98157599 :BAN00045: 45 0.494461 0.557361 1.93398947 :BAN00046: 46 0.496504 0.557361 1.90552850 :BAN00047: 47 0.514652 0.657748 0.09558100 :BAN00048: 48 0.517894 0.681870 0.08332504 :BAN00049: 49 0.593480 0.754275 0.00000000 :BAN00050: 50 0.593946 0.754275 0.00000000 :BAN00051: 51 0.743797 0.835665 0.00000000 :BAN00052: 52 0.783592 0.836982 0.00000000 :BAN00053: 53 0.822413 0.842348 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04047 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1195 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.889595 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.818908 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 4.4964 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211082 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498327 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826988841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243082361 Ry :2S 001: 2S -59.166673666 Ry :2PP001: 2P* -50.868945792 Ry :2P 001: 2P -49.951518116 Ry :3S 001: 3S -5.836206456 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.982 0.000 0.000 -581.982 :1S 002: 1S -860.072557905 Ry :2S 002: 2S -108.204940460 Ry :2PP002: 2P* -96.561500428 Ry :2P 002: 2P -93.874215412 Ry :3S 002: 3S -12.961808155 Ry :3PP002: 3P* -9.050767127 Ry :3P 002: 3P -8.681716605 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008886 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.464 0.000 0.000 -765.464 :1S 004: 1S -2844.675452368 Ry :2S 004: 2S -451.659602176 Ry :2PP004: 2P* -425.873914553 Ry :2P 004: 2P -395.508560224 Ry :3S 004: 3S -95.664363314 Ry :3PP004: 3P* -84.798408427 Ry :3P 004: 3P -78.879917916 Ry :3DD004: 3D* -59.858093371 Ry :3D 004: 3D -58.591932989 Ry :4S 004: 4S -18.370187415 Ry :4PP004: 4P* -14.373376673 Ry :4P 004: 4P -13.115611928 Ry :4DD004: 4D* -6.567190448 Ry :4D 004: 4D -6.349074697 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865913 0.000000 14883.117896 14888.983808 :RTO002: 2 39.249743 0.000000 34991.569035 35030.818779 :RTO003: 3 15.200962 0.000000 304.050052 319.251014 :RTO004: 4 321.200401 0.000000 350518.822390 350840.022791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214131 :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= 12.4251030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000929 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000775 :DIS : CHARGE DISTANCE ( 0.0007118 for atom 1 spin 1) 0.0002674 :BIG check (qbig,qrms,qtot) 0.237D-03 0.264D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10737 DISTAN 0.0001326 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002317 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.8566 Expected 0.3980 Next 0.4526 All 0.8676 :INFO : Bounds 0.383D-01 0.200D+00 0.221D+00 0.383D-01 :DIRM : MEMORY 8/8 RESCALE 4.199 RED 0.857 PRED 0.398 NEXT 0.453 :INFO : DMIXM and Projections 0.383D-01 0.453D+00 :DIRP : |BROYD|= 0.264D-03 |PRATT|= 0.826D-04 ANGLE= 141.0 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.381D-03 ANGLE= 126.9 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213167 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.402 0.000 0.000 159.402 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 0.000 159.402 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 159.402000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.85203 *10**21 V / m**2 V20 TOT/SRF= 0.73788 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42601 0.00000 0.00000 -0.42601 0.00000 0.00000 0.00000 -0.42601 0.00000 0.00000 -0.42601 0.00000 0.00000 0.00000 0.85203 0.00000 0.00000 0.85203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.81555 *10**21 V / m**2 V20 TOT/SRF= -1.57231 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90777 0.00000 0.00000 0.90777 0.00000 0.00000 0.00000 0.90777 0.00000 0.00000 0.90777 0.00000 0.00000 0.00000 -1.81555 0.00000 0.00000 -1.81555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07998 *10**21 V / m**2 V20 TOT/SRF= 0.93529 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90225E-01 :EFG004: EFG = 3.51500 *10**21 V / m**2 V20 TOT/SRF= 3.04408 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75750 0.00000 0.00000 -1.75750 0.00000 0.00000 0.00000 -1.75750 0.00000 0.00000 -1.75750 0.00000 0.00000 0.00000 3.51500 0.00000 0.00000 3.51500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.440 0.000 0.000 741.440 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 886.756 0.000 0.000 886.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654882E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654882E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214379E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214379E-02 :DEN : DENSITY INTEGRALS = -19163.459310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05141 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473278 -3.3473278 -3.3432237 -3.3432237 -3.3375694 :EIG00006: -3.3366978 -1.9686323 -1.9683899 -1.9678466 -1.9678466 :EIG00011: -1.9677894 -1.9677894 -1.9676383 -1.9676184 -1.9668198 :EIG00016: -1.9667741 -1.7310701 -1.7144019 -0.7939566 -0.6958434 :EIG00021: -0.5448498 -0.5448498 -0.5184730 -0.5097891 -0.5097891 :EIG00026: -0.4254234 -0.2544672 -0.1729188 0.2470270 0.2824718 :EIG00031: 0.2864961 0.3042662 0.3042662 0.3375934 0.3375934 :EIG00036: 0.3430968 0.3924721 0.4131311 0.4131311 0.4140240 :EIG00041: 0.4140240 0.4900218 0.5277695 0.5292219 0.5558111 :EIG00046: 0.5558111 0.5702598 0.6799642 0.7542785 0.7542785 :EIG00051: 0.7581902 0.7835971 0.8345150 0.8349318 0.8365650 :EIG00056: 0.8484320 0.8484320 0.8574060 0.8574060 0.8592459 :EIG00061: 0.8624823 0.8671479 0.8671479 0.8745209 0.8830722 :EIG00066: 0.8830722 0.9005086 0.9363189 0.9634577 0.9931957 :EIG00071: 1.0110050 1.0595291 1.0801108 1.0869838 1.0869838 :EIG00076: 1.1078496 1.1078496 1.1831194 1.2508930 1.2508930 :EIG00081: 1.2674940 1.3574192 1.4378522 1.4617634 1.4617634 :EIG00086: 1.5264964 1.5313571 1.5703419 1.5762761 1.5762761 :EIG00091: 1.6789230 1.6789230 1.6922534 1.7607973 1.8687824 :EIG00096: 1.9084355 1.9084355 1.9482783 1.9675839 1.9675839 :EIG00101: 1.9687544 1.9910571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369639 0.421836 2.00000000 :BAN00039: 39 0.378339 0.439597 2.00000000 :BAN00040: 40 0.401636 0.441309 2.00000000 :BAN00041: 41 0.414024 0.458276 2.00000000 :BAN00042: 42 0.440556 0.494415 2.00000000 :BAN00043: 43 0.451345 0.527772 2.00000000 :BAN00044: 44 0.460412 0.546828 1.98157161 :BAN00045: 45 0.494459 0.557361 1.93399199 :BAN00046: 46 0.496505 0.557361 1.90551870 :BAN00047: 47 0.514650 0.657750 0.09558540 :BAN00048: 48 0.517894 0.681872 0.08333230 :BAN00049: 49 0.593481 0.754279 0.00000000 :BAN00050: 50 0.593947 0.754279 0.00000000 :BAN00051: 51 0.743800 0.835672 0.00000000 :BAN00052: 52 0.783597 0.836990 0.00000000 :BAN00053: 53 0.822419 0.842356 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1194 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.891993 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.818939 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211106 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499137 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498718 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000004 :SUM : SUM OF EIGENVALUES = -81.826668274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243067069 Ry :2S 001: 2S -59.166656204 Ry :2PP001: 2P* -50.868928359 Ry :2P 001: 2P -49.951500686 Ry :3S 001: 3S -5.836201518 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.979 0.000 0.000 -581.979 :1S 002: 1S -860.072560460 Ry :2S 002: 2S -108.204942725 Ry :2PP002: 2P* -96.561502832 Ry :2P 002: 2P -93.874217797 Ry :3S 002: 3S -12.961806937 Ry :3PP002: 3P* -9.050765890 Ry :3P 002: 3P -8.681715307 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544993666 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.396 0.000 0.000 -765.396 :1S 004: 1S -2844.675440769 Ry :2S 004: 2S -451.659591326 Ry :2PP004: 2P* -425.873903547 Ry :2P 004: 2P -395.508549273 Ry :3S 004: 3S -95.664353755 Ry :3PP004: 3P* -84.798398804 Ry :3P 004: 3P -78.879908358 Ry :3DD004: 3D* -59.858083642 Ry :3D 004: 3D -58.591923283 Ry :4S 004: 4S -18.370179173 Ry :4PP004: 4P* -14.373368479 Ry :4P 004: 4P -13.115603804 Ry :4DD004: 4D* -6.567182454 Ry :4D 004: 4D -6.349066726 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866001 0.000000 14883.117641 14888.983642 :RTO002: 2 39.249701 0.000000 34991.569093 35030.818794 :RTO003: 3 15.200945 0.000000 304.050048 319.250992 :RTO004: 4 321.200384 0.000000 350518.822147 350840.022531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213167 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000775 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000763 :DIS : CHARGE DISTANCE ( 0.0007680 for atom 1 spin 1) 0.0002726 :BIG check (qbig,qrms,qtot) 0.256D-03 0.281D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10752 DISTAN 0.0001455 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002467 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0808 Expected 0.4526 Next 0.4139 All 1.0662 :INFO : Bounds 0.359D-01 0.200D+00 0.242D+00 0.359D-01 :DIRM : MEMORY 8/8 RESCALE 4.181 RED 1.081 PRED 0.453 NEXT 0.414 :INFO : DMIXM and Projections 0.359D-01 0.414D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.846D-04 ANGLE= 127.0 DEGREES :DIRB : |BROYD|= 0.553D-03 |PRATT|= 0.381D-03 ANGLE= 112.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478302 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.461 0.000 0.000 159.461 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 0.000 159.461 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 159.461000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.84926 *10**21 V / m**2 V20 TOT/SRF= 0.73548 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42463 0.00000 0.00000 -0.42463 0.00000 0.00000 0.00000 -0.42463 0.00000 0.00000 -0.42463 0.00000 0.00000 0.00000 0.84926 0.00000 0.00000 0.84926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.81240 *10**21 V / m**2 V20 TOT/SRF= -1.56958 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90620 0.00000 0.00000 0.90620 0.00000 0.00000 0.00000 0.90620 0.00000 0.00000 0.90620 0.00000 0.00000 0.00000 -1.81240 0.00000 0.00000 -1.81240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08052 *10**21 V / m**2 V20 TOT/SRF= 0.93576 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 1.08052 0.00000 0.00000 1.08052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90228E-01 :EFG004: EFG = 3.51826 *10**21 V / m**2 V20 TOT/SRF= 3.04691 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75913 0.00000 0.00000 -1.75913 0.00000 0.00000 0.00000 -1.75913 0.00000 0.00000 -1.75913 0.00000 0.00000 0.00000 3.51826 0.00000 0.00000 3.51826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.875 0.000 0.000 740.875 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 886.611 0.000 0.000 886.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654928E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654928E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214356E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214356E-02 :DEN : DENSITY INTEGRALS = -19163.459256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05142 -0.29100 -0.76042 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473268 -3.3473268 -3.3432227 -3.3432227 -3.3375627 :EIG00006: -3.3366911 -1.9686438 -1.9684014 -1.9678592 -1.9678592 :EIG00011: -1.9678019 -1.9678019 -1.9676497 -1.9676297 -1.9668328 :EIG00016: -1.9667871 -1.7310655 -1.7143973 -0.7939538 -0.6958403 :EIG00021: -0.5448450 -0.5448450 -0.5184703 -0.5097843 -0.5097843 :EIG00026: -0.4254209 -0.2544692 -0.1729219 0.2470284 0.2824702 :EIG00031: 0.2864990 0.3042693 0.3042693 0.3375939 0.3375939 :EIG00036: 0.3430968 0.3924719 0.4131308 0.4131308 0.4140273 :EIG00041: 0.4140273 0.4900245 0.5277696 0.5292229 0.5558120 :EIG00046: 0.5558120 0.5702605 0.6799625 0.7542782 0.7542782 :EIG00051: 0.7581934 0.7835999 0.8345151 0.8349376 0.8365651 :EIG00056: 0.8484380 0.8484380 0.8574105 0.8574105 0.8592514 :EIG00061: 0.8624855 0.8671528 0.8671528 0.8745250 0.8830785 :EIG00066: 0.8830785 0.9005121 0.9363236 0.9634602 0.9931979 :EIG00071: 1.0110089 1.0595311 1.0801099 1.0869841 1.0869841 :EIG00076: 1.1078516 1.1078516 1.1831200 1.2508931 1.2508931 :EIG00081: 1.2674959 1.3574192 1.4378489 1.4617640 1.4617640 :EIG00086: 1.5264948 1.5313569 1.5703395 1.5762764 1.5762764 :EIG00091: 1.6789237 1.6789237 1.6922546 1.7607975 1.8687831 :EIG00096: 1.9084355 1.9084355 1.9482796 1.9675838 1.9675838 :EIG00101: 1.9687557 1.9910593 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369638 0.421839 2.00000000 :BAN00039: 39 0.378340 0.439599 2.00000000 :BAN00040: 40 0.401638 0.441310 2.00000000 :BAN00041: 41 0.414027 0.458277 2.00000000 :BAN00042: 42 0.440557 0.494417 2.00000000 :BAN00043: 43 0.451345 0.527772 2.00000000 :BAN00044: 44 0.460411 0.546828 1.98157048 :BAN00045: 45 0.494460 0.557362 1.93398822 :BAN00046: 46 0.496506 0.557362 1.90551719 :BAN00047: 47 0.514649 0.657750 0.09558704 :BAN00048: 48 0.517895 0.681870 0.08333706 :BAN00049: 49 0.593483 0.754278 0.00000000 :BAN00050: 50 0.593949 0.754278 0.00000000 :BAN00051: 51 0.743800 0.835677 0.00000000 :BAN00052: 52 0.783600 0.836995 0.00000000 :BAN00053: 53 0.822424 0.842361 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1194 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.893877 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.819394 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211058 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499132 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498921 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826775932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243068380 Ry :2S 001: 2S -59.166651877 Ry :2PP001: 2P* -50.868924701 Ry :2P 001: 2P -49.951496969 Ry :3S 001: 3S -5.836198277 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.590 0.000 0.000 -581.590 :1S 002: 1S -860.072582439 Ry :2S 002: 2S -108.204962831 Ry :2PP002: 2P* -96.561523346 Ry :2P 002: 2P -93.874238258 Ry :3S 002: 3S -12.961819766 Ry :3PP002: 3P* -9.050778619 Ry :3P 002: 3P -8.681727878 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544991335 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.267 0.000 0.000 -765.267 :1S 004: 1S -2844.675435083 Ry :2S 004: 2S -451.659585212 Ry :2PP004: 2P* -425.873897523 Ry :2P 004: 2P -395.508543217 Ry :3S 004: 3S -95.664346996 Ry :3PP004: 3P* -84.798392073 Ry :3P 004: 3P -78.879901606 Ry :3DD004: 3D* -59.858076959 Ry :3D 004: 3D -58.591916591 Ry :4S 004: 4S -18.370172609 Ry :4PP004: 4P* -14.373361961 Ry :4P 004: 4P -13.115597336 Ry :4DD004: 4D* -6.567176121 Ry :4D 004: 4D -6.349060411 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866008 0.000000 14883.117597 14888.983605 :RTO002: 2 39.249830 0.000000 34991.569207 35030.819037 :RTO003: 3 15.200947 0.000000 304.050049 319.250995 :RTO004: 4 321.200253 0.000000 350518.822703 350840.022956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213998 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001816 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000725 :DIS : CHARGE DISTANCE ( 0.0008098 for atom 1 spin 1) 0.0002857 :BIG check (qbig,qrms,qtot) 0.270D-03 0.296D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10751 DISTAN 0.0001607 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002576 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0750 Expected 0.4139 Next 0.3339 All 1.0472 :INFO : Bounds 0.343D-01 0.200D+00 0.300D+00 0.343D-01 :DIRM : MEMORY 8/8 RESCALE 4.154 RED 1.075 PRED 0.414 NEXT 0.334 :INFO : DMIXM and Projections 0.343D-01 0.334D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.887D-04 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.381D-03 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213173 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478302 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.285 0.000 0.000 159.285 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 0.000 159.285 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 159.285000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.85304 *10**21 V / m**2 V20 TOT/SRF= 0.73875 -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 -0.42652 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 0.85304 0.00000 0.00000 0.85304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.81871 *10**21 V / m**2 V20 TOT/SRF= -1.57505 -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 0.90936 0.00000 0.00000 0.90936 0.00000 0.00000 0.00000 0.90936 0.00000 0.00000 0.90936 0.00000 0.00000 0.00000 -1.81871 0.00000 0.00000 -1.81871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07849 *10**21 V / m**2 V20 TOT/SRF= 0.93400 -0.09372 V22 TOT/SRF= 0.00000 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 1.07849 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 = 0.90227E-01 :EFG004: EFG = 3.50867 *10**21 V / m**2 V20 TOT/SRF= 3.03860 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75433 0.00000 0.00000 -1.75433 0.00000 0.00000 0.00000 -1.75433 0.00000 0.00000 -1.75433 0.00000 0.00000 0.00000 3.50867 0.00000 0.00000 3.50867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.869 0.000 0.000 742.869 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.945 0.000 0.000 886.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021746E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654871E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214364E-02 :DEN : DENSITY INTEGRALS = -19163.461999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05143 -0.29105 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473253 -3.3473253 -3.3432211 -3.3432211 -3.3375621 :EIG00006: -3.3366905 -1.9686043 -1.9683619 -1.9678174 -1.9678174 :EIG00011: -1.9677601 -1.9677601 -1.9676106 -1.9675907 -1.9667899 :EIG00016: -1.9667442 -1.7310709 -1.7144029 -0.7939502 -0.6958349 :EIG00021: -0.5448501 -0.5448501 -0.5184718 -0.5097899 -0.5097899 :EIG00026: -0.4254205 -0.2544672 -0.1729128 0.2470321 0.2824757 :EIG00031: 0.2865041 0.3042718 0.3042718 0.3375952 0.3375952 :EIG00036: 0.3430962 0.3924672 0.4131315 0.4131315 0.4140302 :EIG00041: 0.4140302 0.4900272 0.5277676 0.5292303 0.5558122 :EIG00046: 0.5558122 0.5702579 0.6799716 0.7542860 0.7542860 :EIG00051: 0.7581915 0.7835987 0.8345128 0.8349300 0.8365648 :EIG00056: 0.8484296 0.8484296 0.8574055 0.8574055 0.8592437 :EIG00061: 0.8624822 0.8671465 0.8671465 0.8745220 0.8830694 :EIG00066: 0.8830694 0.9005104 0.9363168 0.9634605 0.9931983 :EIG00071: 1.0110064 1.0595263 1.0801191 1.0869839 1.0869839 :EIG00076: 1.1078494 1.1078494 1.1831246 1.2508971 1.2508971 :EIG00081: 1.2674966 1.3574188 1.4378605 1.4617640 1.4617640 :EIG00086: 1.5264966 1.5313637 1.5703421 1.5762734 1.5762734 :EIG00091: 1.6789290 1.6789290 1.6922443 1.7608001 1.8687812 :EIG00096: 1.9084344 1.9084344 1.9482821 1.9675876 1.9675876 :EIG00101: 1.9687546 1.9910577 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421844 2.00000000 :BAN00039: 39 0.378342 0.439599 2.00000000 :BAN00040: 40 0.401642 0.441307 2.00000000 :BAN00041: 41 0.414030 0.458275 2.00000000 :BAN00042: 42 0.440554 0.494420 2.00000000 :BAN00043: 43 0.451350 0.527770 2.00000000 :BAN00044: 44 0.460417 0.546838 1.98156518 :BAN00045: 45 0.494458 0.557362 1.93400108 :BAN00046: 46 0.496507 0.557362 1.90550177 :BAN00047: 47 0.514651 0.657757 0.09559213 :BAN00048: 48 0.517896 0.681879 0.08333984 :BAN00049: 49 0.593481 0.754286 0.00000000 :BAN00050: 50 0.593947 0.754286 0.00000000 :BAN00051: 51 0.743807 0.835671 0.00000000 :BAN00052: 52 0.783599 0.836987 0.00000000 :BAN00053: 53 0.822418 0.842354 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3959 6.1195 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.893178 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.817983 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211258 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498740 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825900000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243034911 Ry :2S 001: 2S -59.166633703 Ry :2PP001: 2P* -50.868904347 Ry :2P 001: 2P -49.951476817 Ry :3S 001: 3S -5.836196338 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.901 0.000 0.000 -582.901 :1S 002: 1S -860.072516467 Ry :2S 002: 2S -108.204902195 Ry :2PP002: 2P* -96.561461651 Ry :2P 002: 2P -93.874176703 Ry :3S 002: 3S -12.961776724 Ry :3PP002: 3P* -9.050735871 Ry :3P 002: 3P -8.681685534 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544977594 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.586 0.000 0.000 -765.586 :1S 004: 1S -2844.675434083 Ry :2S 004: 2S -451.659587209 Ry :2PP004: 2P* -425.873898891 Ry :2P 004: 2P -395.508544809 Ry :3S 004: 3S -95.664353937 Ry :3PP004: 3P* -84.798398782 Ry :3P 004: 3P -78.879908527 Ry :3DD004: 3D* -59.858083275 Ry :3D 004: 3D -58.591922987 Ry :4S 004: 4S -18.370181874 Ry :4PP004: 4P* -14.373371174 Ry :4P 004: 4P -13.115606536 Ry :4DD004: 4D* -6.567185155 Ry :4D 004: 4D -6.349069431 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866100 0.000000 14883.117353 14888.983453 :RTO002: 2 39.249349 0.000000 34991.568972 35030.818322 :RTO003: 3 15.200915 0.000000 304.050040 319.250955 :RTO004: 4 321.200649 0.000000 350518.820277 350840.020926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213799 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213173 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000859 :DIS : CHARGE DISTANCE ( 0.0008099 for atom 1 spin 1) 0.0002687 :BIG check (qbig,qrms,qtot) 0.270D-03 0.292D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10776 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002564 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9267 Expected 0.3339 Next 0.3411 All 0.9879 :INFO : Bounds 0.347D-01 0.200D+00 0.293D+00 0.347D-01 :DIRM : MEMORY 8/8 RESCALE 4.159 RED 0.927 PRED 0.334 NEXT 0.341 :INFO : DMIXM and Projections 0.347D-01 0.341D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.767D-04 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.381D-03 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213181 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.968 0.000 0.000 159.968 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 0.000 159.968 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 159.968000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85335 *10**21 V / m**2 V20 TOT/SRF= 0.73903 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42668 0.00000 0.00000 -0.42668 0.00000 0.00000 0.00000 -0.42668 0.00000 0.00000 -0.42668 0.00000 0.00000 0.00000 0.85335 0.00000 0.00000 0.85335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.81808 *10**21 V / m**2 V20 TOT/SRF= -1.57451 -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 0.90904 0.00000 0.00000 0.90904 0.00000 0.00000 0.00000 0.90904 0.00000 0.00000 0.90904 0.00000 0.00000 0.00000 -1.81808 0.00000 0.00000 -1.81808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90226E-01 :EFG004: EFG = 3.50984 *10**21 V / m**2 V20 TOT/SRF= 3.03961 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75492 0.00000 0.00000 -1.75492 0.00000 0.00000 0.00000 -1.75492 0.00000 0.00000 -1.75492 0.00000 0.00000 0.00000 3.50984 0.00000 0.00000 3.50984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.617 0.000 0.000 742.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.943 0.000 0.000 886.943 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654899E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654899E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214358E-02 :DEN : DENSITY INTEGRALS = -19163.461119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05143 -0.29104 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473321 -3.3473321 -3.3432280 -3.3432280 -3.3375721 :EIG00006: -3.3367005 -1.9686067 -1.9683643 -1.9678201 -1.9678201 :EIG00011: -1.9677628 -1.9677628 -1.9676130 -1.9675931 -1.9667927 :EIG00016: -1.9667471 -1.7310714 -1.7144033 -0.7939507 -0.6958353 :EIG00021: -0.5448504 -0.5448504 -0.5184724 -0.5097902 -0.5097902 :EIG00026: -0.4254210 -0.2544667 -0.1729133 0.2470314 0.2824739 :EIG00031: 0.2865035 0.3042715 0.3042715 0.3375924 0.3375924 :EIG00036: 0.3430951 0.3924641 0.4131298 0.4131298 0.4140294 :EIG00041: 0.4140294 0.4900202 0.5277630 0.5292241 0.5558080 :EIG00046: 0.5558080 0.5702529 0.6799704 0.7542824 0.7542824 :EIG00051: 0.7581899 0.7835978 0.8345113 0.8349293 0.8365650 :EIG00056: 0.8484289 0.8484289 0.8574046 0.8574046 0.8592430 :EIG00061: 0.8624814 0.8671456 0.8671456 0.8745207 0.8830685 :EIG00066: 0.8830685 0.9005099 0.9363158 0.9634598 0.9931969 :EIG00071: 1.0110059 1.0595259 1.0801177 1.0869839 1.0869839 :EIG00076: 1.1078494 1.1078494 1.1831234 1.2508964 1.2508964 :EIG00081: 1.2674958 1.3574187 1.4378590 1.4617640 1.4617640 :EIG00086: 1.5264956 1.5313628 1.5703425 1.5762734 1.5762734 :EIG00091: 1.6789281 1.6789281 1.6922458 1.7607989 1.8687814 :EIG00096: 1.9084345 1.9084345 1.9482809 1.9675870 1.9675870 :EIG00101: 1.9687548 1.9910569 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369639 0.421843 2.00000000 :BAN00039: 39 0.378341 0.439594 2.00000000 :BAN00040: 40 0.401641 0.441303 2.00000000 :BAN00041: 41 0.414029 0.458270 2.00000000 :BAN00042: 42 0.440550 0.494413 2.00000000 :BAN00043: 43 0.451346 0.527766 2.00000000 :BAN00044: 44 0.460416 0.546832 1.98156769 :BAN00045: 45 0.494453 0.557358 1.93400284 :BAN00046: 46 0.496501 0.557358 1.90550700 :BAN00047: 47 0.514647 0.657753 0.09558903 :BAN00048: 48 0.517891 0.681877 0.08333344 :BAN00049: 49 0.593475 0.754282 0.00000000 :BAN00050: 50 0.593942 0.754282 0.00000000 :BAN00051: 51 0.743803 0.835670 0.00000000 :BAN00052: 52 0.783598 0.836987 0.00000000 :BAN00053: 53 0.822417 0.842354 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04047 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3959 6.1195 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.892166 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.817996 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211237 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499148 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498805 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826140359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243050665 Ry :2S 001: 2S -59.166648367 Ry :2PP001: 2P* -50.868919264 Ry :2P 001: 2P -49.951491709 Ry :3S 001: 3S -5.836204724 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.738 0.000 0.000 -582.738 :1S 002: 1S -860.072518732 Ry :2S 002: 2S -108.204904460 Ry :2PP002: 2P* -96.561463895 Ry :2P 002: 2P -93.874178950 Ry :3S 002: 3S -12.961779451 Ry :3PP002: 3P* -9.050738587 Ry :3P 002: 3P -8.681688251 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544977903 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.581 0.000 0.000 -765.581 :1S 004: 1S -2844.675438569 Ry :2S 004: 2S -451.659591046 Ry :2PP004: 2P* -425.873902866 Ry :2P 004: 2P -395.508548735 Ry :3S 004: 3S -95.664356580 Ry :3PP004: 3P* -84.798401483 Ry :3P 004: 3P -78.879911168 Ry :3DD004: 3D* -59.858086077 Ry :3D 004: 3D -58.591925768 Ry :4S 004: 4S -18.370183294 Ry :4PP004: 4P* -14.373372559 Ry :4P 004: 4P -13.115607865 Ry :4DD004: 4D* -6.567186389 Ry :4D 004: 4D -6.349070648 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866089 0.000000 14883.117471 14888.983560 :RTO002: 2 39.249388 0.000000 34991.568920 35030.818308 :RTO003: 3 15.200914 0.000000 304.050040 319.250953 :RTO004: 4 321.200655 0.000000 350518.820703 350840.021357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213777 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213181 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0007523 for atom 1 spin 1) 0.0002535 :BIG check (qbig,qrms,qtot) 0.251D-03 0.272D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10776 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002425 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.9760 Expected 0.3411 Next 0.3603 All 0.9485 :INFO : Bounds 0.366D-01 0.200D+00 0.278D+00 0.366D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.976 PRED 0.341 NEXT 0.360 :INFO : DMIXM and Projections 0.366D-01 0.360D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.811D-04 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.378D-03 |PRATT|= 0.381D-03 ANGLE= 62.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213198 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.879 0.000 0.000 159.879 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 0.000 159.879 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 159.879000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85311 *10**21 V / m**2 V20 TOT/SRF= 0.73882 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42656 0.00000 0.00000 -0.42656 0.00000 0.00000 0.00000 -0.42656 0.00000 0.00000 -0.42656 0.00000 0.00000 0.00000 0.85311 0.00000 0.00000 0.85311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.81730 *10**21 V / m**2 V20 TOT/SRF= -1.57383 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90865 0.00000 0.00000 0.90865 0.00000 0.00000 0.00000 0.90865 0.00000 0.00000 0.90865 0.00000 0.00000 0.00000 -1.81730 0.00000 0.00000 -1.81730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07876 *10**21 V / m**2 V20 TOT/SRF= 0.93424 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90227E-01 :EFG004: EFG = 3.51054 *10**21 V / m**2 V20 TOT/SRF= 3.04022 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75527 0.00000 0.00000 -1.75527 0.00000 0.00000 0.00000 -1.75527 0.00000 0.00000 -1.75527 0.00000 0.00000 0.00000 3.51054 0.00000 0.00000 3.51054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.527 0.000 0.000 742.527 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 886.966 0.000 0.000 886.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561563E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561563E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654961E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654961E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214331E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214331E-02 :DEN : DENSITY INTEGRALS = -19163.460552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05143 -0.29104 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63483 v5,v5c,v5x 0.33452 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473428 -3.3473428 -3.3432387 -3.3432387 -3.3375836 :EIG00006: -3.3367120 -1.9686047 -1.9683623 -1.9678184 -1.9678184 :EIG00011: -1.9677611 -1.9677611 -1.9676109 -1.9675910 -1.9667912 :EIG00016: -1.9667456 -1.7310713 -1.7144033 -0.7939484 -0.6958321 :EIG00021: -0.5448499 -0.5448499 -0.5184724 -0.5097897 -0.5097897 :EIG00026: -0.4254202 -0.2544663 -0.1729129 0.2470323 0.2824720 :EIG00031: 0.2865061 0.3042738 0.3042738 0.3375885 0.3375885 :EIG00036: 0.3430929 0.3924569 0.4131271 0.4131271 0.4140312 :EIG00041: 0.4140312 0.4900116 0.5277542 0.5292173 0.5558018 :EIG00046: 0.5558018 0.5702435 0.6799704 0.7542789 0.7542789 :EIG00051: 0.7581887 0.7835975 0.8345079 0.8349289 0.8365653 :EIG00056: 0.8484284 0.8484284 0.8574041 0.8574041 0.8592425 :EIG00061: 0.8624808 0.8671448 0.8671448 0.8745201 0.8830679 :EIG00066: 0.8830679 0.9005107 0.9363147 0.9634601 0.9931963 :EIG00071: 1.0110066 1.0595250 1.0801179 1.0869840 1.0869840 :EIG00076: 1.1078499 1.1078499 1.1831234 1.2508968 1.2508968 :EIG00081: 1.2674960 1.3574183 1.4378583 1.4617644 1.4617644 :EIG00086: 1.5264937 1.5313637 1.5703427 1.5762726 1.5762726 :EIG00091: 1.6789290 1.6789290 1.6922458 1.7607980 1.8687815 :EIG00096: 1.9084345 1.9084345 1.9482806 1.9675874 1.9675874 :EIG00101: 1.9687557 1.9910562 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369637 0.421845 2.00000000 :BAN00039: 39 0.378340 0.439587 2.00000000 :BAN00040: 40 0.401644 0.441297 2.00000000 :BAN00041: 41 0.414031 0.458263 2.00000000 :BAN00042: 42 0.440544 0.494404 2.00000000 :BAN00043: 43 0.451341 0.527757 2.00000000 :BAN00044: 44 0.460415 0.546827 1.98156903 :BAN00045: 45 0.494445 0.557352 1.93400762 :BAN00046: 46 0.496494 0.557352 1.90550851 :BAN00047: 47 0.514642 0.657749 0.09558717 :BAN00048: 48 0.517884 0.681876 0.08332766 :BAN00049: 49 0.593467 0.754279 0.00000000 :BAN00050: 50 0.593933 0.754279 0.00000000 :BAN00051: 51 0.743800 0.835669 0.00000000 :BAN00052: 52 0.783598 0.836986 0.00000000 :BAN00053: 53 0.822417 0.842353 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04047 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043442 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1919 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1196 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.891827 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.817830 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211242 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499145 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498983 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826311488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243066246 Ry :2S 001: 2S -59.166664087 Ry :2PP001: 2P* -50.868935051 Ry :2P 001: 2P -49.951507489 Ry :3S 001: 3S -5.836216154 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.671 0.000 0.000 -582.671 :1S 002: 1S -860.072514341 Ry :2S 002: 2S -108.204900592 Ry :2PP002: 2P* -96.561459907 Ry :2P 002: 2P -93.874174978 Ry :3S 002: 3S -12.961777587 Ry :3PP002: 3P* -9.050736737 Ry :3P 002: 3P -8.681686440 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544972057 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.605 0.000 0.000 -765.605 :1S 004: 1S -2844.675441372 Ry :2S 004: 2S -451.659593714 Ry :2PP004: 2P* -425.873905567 Ry :2P 004: 2P -395.508551425 Ry :3S 004: 3S -95.664358871 Ry :3PP004: 3P* -84.798403795 Ry :3P 004: 3P -78.879913455 Ry :3DD004: 3D* -59.858088426 Ry :3D 004: 3D -58.591928109 Ry :4S 004: 4S -18.370184752 Ry :4PP004: 4P* -14.373373978 Ry :4P 004: 4P -13.115609228 Ry :4DD004: 4D* -6.567187638 Ry :4D 004: 4D -6.349071878 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866105 0.000000 14883.117560 14888.983665 :RTO002: 2 39.249371 0.000000 34991.568835 35030.818206 :RTO003: 3 15.200902 0.000000 304.050037 319.250938 :RTO004: 4 321.200722 0.000000 350518.820855 350840.021577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213198 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001127 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000870 :DIS : CHARGE DISTANCE ( 0.0006797 for atom 1 spin 1) 0.0002301 :BIG check (qbig,qrms,qtot) 0.227D-03 0.246D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10788 DISTAN 0.0001421 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002246 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.9803 Expected 0.3603 Next 0.3569 All 0.9312 :INFO : Bounds 0.393D-01 0.200D+00 0.280D+00 0.393D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.980 PRED 0.360 NEXT 0.357 :INFO : DMIXM and Projections 0.393D-01 0.357D+00 :DIRP : |BROYD|= 0.355D-03 |PRATT|= 0.892D-04 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.381D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213210 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478342 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.856 0.000 0.000 159.856 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 0.000 159.856 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 159.856000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.85271 *10**21 V / m**2 V20 TOT/SRF= 0.73847 -0.03472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42636 0.00000 0.00000 -0.42636 0.00000 0.00000 0.00000 -0.42636 0.00000 0.00000 -0.42636 0.00000 0.00000 0.00000 0.85271 0.00000 0.00000 0.85271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.81510 *10**21 V / m**2 V20 TOT/SRF= -1.57192 -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 0.90755 0.00000 0.00000 0.90755 0.00000 0.00000 0.00000 0.90755 0.00000 0.00000 0.90755 0.00000 0.00000 0.00000 -1.81510 0.00000 0.00000 -1.81510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.07886 *10**21 V / m**2 V20 TOT/SRF= 0.93432 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90232E-01 :EFG004: EFG = 3.51098 *10**21 V / m**2 V20 TOT/SRF= 3.04059 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75549 0.00000 0.00000 -1.75549 0.00000 0.00000 0.00000 -1.75549 0.00000 0.00000 -1.75549 0.00000 0.00000 0.00000 3.51098 0.00000 0.00000 3.51098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.625 0.000 0.000 742.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.839 0.000 0.000 886.839 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214383E-02 :DEN : DENSITY INTEGRALS = -19163.462471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05144 -0.29104 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473250 -3.3473250 -3.3432208 -3.3432208 -3.3375636 :EIG00006: -3.3366920 -1.9686027 -1.9683603 -1.9678164 -1.9678164 :EIG00011: -1.9677591 -1.9677591 -1.9676090 -1.9675890 -1.9667891 :EIG00016: -1.9667435 -1.7310651 -1.7143972 -0.7939431 -0.6958263 :EIG00021: -0.5448437 -0.5448437 -0.5184681 -0.5097836 -0.5097836 :EIG00026: -0.4254161 -0.2544702 -0.1729150 0.2470364 0.2824733 :EIG00031: 0.2865119 0.3042789 0.3042789 0.3375925 0.3375925 :EIG00036: 0.3430958 0.3924652 0.4131281 0.4131281 0.4140372 :EIG00041: 0.4140372 0.4900249 0.5277661 0.5292288 0.5558085 :EIG00046: 0.5558085 0.5702582 0.6799716 0.7542850 0.7542850 :EIG00051: 0.7581944 0.7836020 0.8345114 0.8349362 0.8365642 :EIG00056: 0.8484357 0.8484357 0.8574100 0.8574100 0.8592492 :EIG00061: 0.8624851 0.8671512 0.8671512 0.8745266 0.8830755 :EIG00066: 0.8830755 0.9005159 0.9363205 0.9634647 0.9932002 :EIG00071: 1.0110123 1.0595263 1.0801208 1.0869846 1.0869846 :EIG00076: 1.1078517 1.1078517 1.1831271 1.2508984 1.2508984 :EIG00081: 1.2674989 1.3574185 1.4378589 1.4617648 1.4617648 :EIG00086: 1.5264936 1.5313652 1.5703380 1.5762713 1.5762713 :EIG00091: 1.6789320 1.6789320 1.6922404 1.7608003 1.8687803 :EIG00096: 1.9084326 1.9084326 1.9482840 1.9675885 1.9675885 :EIG00101: 1.9687556 1.9910608 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421851 2.00000000 :BAN00039: 39 0.378344 0.439597 2.00000000 :BAN00040: 40 0.401649 0.441303 2.00000000 :BAN00041: 41 0.414037 0.458272 2.00000000 :BAN00042: 42 0.440550 0.494418 2.00000000 :BAN00043: 43 0.451348 0.527769 2.00000000 :BAN00044: 44 0.460417 0.546837 1.98156437 :BAN00045: 45 0.494456 0.557358 1.93400391 :BAN00046: 46 0.496504 0.557358 1.90550142 :BAN00047: 47 0.514649 0.657756 0.09559209 :BAN00048: 48 0.517893 0.681879 0.08333822 :BAN00049: 49 0.593481 0.754285 0.00000000 :BAN00050: 50 0.593947 0.754285 0.00000000 :BAN00051: 51 0.743806 0.835676 0.00000000 :BAN00052: 52 0.783602 0.836994 0.00000000 :BAN00053: 53 0.822423 0.842360 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04048 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2968 1.2727 1.1689 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1195 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.892499 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0175 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.818001 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211245 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499148 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.499074 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825744770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243038545 Ry :2S 001: 2S -59.166630154 Ry :2PP001: 2P* -50.868901584 Ry :2P 001: 2P -49.951473985 Ry :3S 001: 3S -5.836195983 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.722 0.000 0.000 -582.722 :1S 002: 1S -860.072513900 Ry :2S 002: 2S -108.204900844 Ry :2PP002: 2P* -96.561460165 Ry :2P 002: 2P -93.874175236 Ry :3S 002: 3S -12.961775329 Ry :3PP002: 3P* -9.050734486 Ry :3P 002: 3P -8.681684145 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544967150 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.496 0.000 0.000 -765.496 :1S 004: 1S -2844.675437486 Ry :2S 004: 2S -451.659588820 Ry :2PP004: 2P* -425.873900888 Ry :2P 004: 2P -395.508546669 Ry :3S 004: 3S -95.664352259 Ry :3PP004: 3P* -84.798397265 Ry :3P 004: 3P -78.879906849 Ry :3DD004: 3D* -59.858082036 Ry :3D 004: 3D -58.591921690 Ry :4S 004: 4S -18.370177275 Ry :4PP004: 4P* -14.373366517 Ry :4P 004: 4P -13.115601771 Ry :4DD004: 4D* -6.567180238 Ry :4D 004: 4D -6.349064483 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866162 0.000000 14883.117266 14888.983428 :RTO002: 2 39.249335 0.000000 34991.568863 35030.818198 :RTO003: 3 15.200903 0.000000 304.050038 319.250941 :RTO004: 4 321.200627 0.000000 350518.821239 350840.021866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265562 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213210 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000850 :DIS : CHARGE DISTANCE ( 0.0008447 for atom 1 spin 1) 0.0002714 :BIG check (qbig,qrms,qtot) 0.282D-03 0.303D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10763 DISTAN 0.0001459 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0002763 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.1330 Expected 0.3569 Next 0.2379 All 1.2198 :INFO : Bounds 0.322D-01 0.200D+00 0.420D+00 0.322D-01 :DIRM : MEMORY 8/8 RESCALE 4.130 RED 1.133 PRED 0.357 NEXT 0.238 :INFO : DMIXM and Projections 0.322D-01 0.238D+00 :DIRP : |BROYD|= 0.257D-02 |PRATT|= 0.752D-04 ANGLE= 111.2 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.381D-03 ANGLE= 133.3 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.903 0.000 0.000 159.903 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 0.000 159.903 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 159.903000000 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 -------- --------- :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 = 0.55075E+00 :EFG001: EFG = 0.85121 *10**21 V / m**2 V20 TOT/SRF= 0.73717 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42561 0.00000 0.00000 -0.42561 0.00000 0.00000 0.00000 -0.42561 0.00000 0.00000 -0.42561 0.00000 0.00000 0.00000 0.85121 0.00000 0.00000 0.85121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.79260 *10**21 V / m**2 V20 TOT/SRF= -1.55244 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89630 0.00000 0.00000 0.89630 0.00000 0.00000 0.00000 0.89630 0.00000 0.00000 0.89630 0.00000 0.00000 0.00000 -1.79260 0.00000 0.00000 -1.79260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09374 V22 TOT/SRF= 0.00000 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 = 0.90256E-01 :EFG004: EFG = 3.51610 *10**21 V / m**2 V20 TOT/SRF= 3.04504 0.01236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75805 0.00000 0.00000 -1.75805 0.00000 0.00000 0.00000 -1.75805 0.00000 0.00000 -1.75805 0.00000 0.00000 0.00000 3.51610 0.00000 0.00000 3.51610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.551 0.000 0.000 742.551 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 886.532 0.000 0.000 886.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654447E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :DEN : DENSITY INTEGRALS = -19163.475608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83430 v5,v5c,v5x -1.05144 -0.29100 -0.76044 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -1.9750 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: -3.3471685 -3.3471685 -3.3430655 -3.3430655 -3.3374026 :EIG00006: -3.3365312 -1.9685576 -1.9683152 -1.9677720 -1.9677720 :EIG00011: -1.9677147 -1.9677147 -1.9675636 -1.9675437 -1.9667449 :EIG00016: -1.9666992 -1.7310383 -1.7143706 -0.7939167 -0.6957951 :EIG00021: -0.5448145 -0.5448145 -0.5184521 -0.5097543 -0.5097543 :EIG00026: -0.4253984 -0.2544809 -0.1729139 0.2470643 0.2824973 :EIG00031: 0.2865432 0.3043050 0.3043050 0.3376369 0.3376369 :EIG00036: 0.3431303 0.3925570 0.4131540 0.4131540 0.4140726 :EIG00041: 0.4140726 0.4901377 0.5278826 0.5293238 0.5558766 :EIG00046: 0.5558766 0.5703970 0.6799840 0.7543416 0.7543416 :EIG00051: 0.7582324 0.7836220 0.8345556 0.8349643 0.8365600 :EIG00056: 0.8484651 0.8484651 0.8574319 0.8574319 0.8592755 :EIG00061: 0.8625003 0.8671745 0.8671745 0.8745514 0.8831067 :EIG00066: 0.8831067 0.9005418 0.9363473 0.9634865 0.9932175 :EIG00071: 1.0110391 1.0595406 1.0801363 1.0869909 1.0869909 :EIG00076: 1.1078597 1.1078597 1.1831503 1.2509117 1.2509117 :EIG00081: 1.2675163 1.3574236 1.4378692 1.4617711 1.4617711 :EIG00086: 1.5265077 1.5313723 1.5703146 1.5762686 1.5762686 :EIG00091: 1.6789512 1.6789512 1.6922193 1.7608187 1.8687739 :EIG00096: 1.9084239 1.9084239 1.9483033 1.9675997 1.9675997 :EIG00101: 1.9687542 1.9910901 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369683 0.421884 2.00000000 :BAN00039: 39 0.378381 0.439683 2.00000000 :BAN00040: 40 0.401678 0.441365 2.00000000 :BAN00041: 41 0.414073 0.458369 2.00000000 :BAN00042: 42 0.440617 0.494534 2.00000000 :BAN00043: 43 0.451418 0.527885 2.00000000 :BAN00044: 44 0.460440 0.546919 1.98153610 :BAN00045: 45 0.494561 0.557423 1.93396138 :BAN00046: 46 0.496602 0.557423 1.90546497 :BAN00047: 47 0.514720 0.657818 0.09562447 :BAN00048: 48 0.517984 0.681900 0.08341309 :BAN00049: 49 0.593607 0.754342 0.00000000 :BAN00050: 50 0.594072 0.754342 0.00000000 :BAN00051: 51 0.743863 0.835703 0.00000000 :BAN00052: 52 0.783622 0.837022 0.00000000 :BAN00053: 53 0.822451 0.842388 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1908 0.0261 2.1185 4.3054 0.0000 1.2965 1.2726 1.1687 2.4530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3041 0.0723 -0.2228 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: 0.3076 0.3809 0.3617 0.3959 6.1185 0.4815 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.894628 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0175 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3712 9.9608 -1.9675 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.820275 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3055 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211137 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499210 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.500190 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820628551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242812800 Ry :2S 001: 2S -59.166356884 Ry :2PP001: 2P* -50.868631958 Ry :2P 001: 2P -49.951204077 Ry :3S 001: 3S -5.836024097 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.630 0.000 0.000 -582.630 :1S 002: 1S -860.072458401 Ry :2S 002: 2S -108.204855759 Ry :2PP002: 2P* -96.561414066 Ry :2P 002: 2P -93.874129278 Ry :3S 002: 3S -12.961727726 Ry :3PP002: 3P* -9.050687092 Ry :3P 002: 3P -8.681636746 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936227 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.246 0.000 0.000 -765.246 :1S 004: 1S -2844.675467883 Ry :2S 004: 2S -451.659607451 Ry :2PP004: 2P* -425.873922064 Ry :2P 004: 2P -395.508566945 Ry :3S 004: 3S -95.664349240 Ry :3PP004: 3P* -84.798395307 Ry :3P 004: 3P -78.879903832 Ry :3DD004: 3D* -59.858081903 Ry :3D 004: 3D -58.591921177 Ry :4S 004: 4S -18.370155633 Ry :4PP004: 4P* -14.373344538 Ry :4P 004: 4P -13.115579143 Ry :4DD004: 4D* -6.567156763 Ry :4D 004: 4D -6.349040822 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866501 0.000000 14883.115046 14888.981547 :RTO002: 2 39.248772 0.000000 34991.568451 35030.817223 :RTO003: 3 15.200892 0.000000 304.050044 319.250936 :RTO004: 4 321.200746 0.000000 350518.826023 350840.026770 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4188106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266544 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001155 :DIS : CHARGE DISTANCE ( 0.0021932 for atom 1 spin 1) 0.0006345 :BIG check (qbig,qrms,qtot) 0.731D-03 0.779D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10622 DISTAN 0.0002636 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0006536 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 2.1048 Expected 0.2379 Next 0.1692 All 2.3438 :INFO : Bounds 0.161D-01 0.200D+00 0.591D+00 0.161D-01 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 2.105 PRED 0.238 NEXT 0.169 :INFO : DMIXM and Projections 0.161D-01 0.169D+00 :DIRP : |BROYD|= 0.426D-02 |PRATT|= 0.723D-04 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.199D-01 |PRATT|= 0.447D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.016 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213166 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.921 0.000 0.000 159.921 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 0.000 159.921 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 159.921000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.85572 *10**21 V / m**2 V20 TOT/SRF= 0.74108 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42786 0.00000 0.00000 -0.42786 0.00000 0.00000 0.00000 -0.42786 0.00000 0.00000 -0.42786 0.00000 0.00000 0.00000 0.85572 0.00000 0.00000 0.85572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.83113 *10**21 V / m**2 V20 TOT/SRF= -1.58581 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91557 0.00000 0.00000 0.91557 0.00000 0.00000 0.00000 0.91557 0.00000 0.00000 0.91557 0.00000 0.00000 0.00000 -1.83113 0.00000 0.00000 -1.83113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90206E-01 :EFG004: EFG = 3.50693 *10**21 V / m**2 V20 TOT/SRF= 3.03709 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75347 0.00000 0.00000 -1.75347 0.00000 0.00000 0.00000 -1.75347 0.00000 0.00000 -1.75347 0.00000 0.00000 0.00000 3.50693 0.00000 0.00000 3.50693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.440 0.000 0.000 742.440 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 887.315 0.000 0.000 887.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655036E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214299E-02 :DEN : DENSITY INTEGRALS = -19163.452131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05141 -0.29104 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474181 -3.3474181 -3.3433145 -3.3433145 -3.3376626 :EIG00006: -3.3367911 -1.9686161 -1.9683737 -1.9678281 -1.9678281 :EIG00011: -1.9677708 -1.9677708 -1.9676224 -1.9676025 -1.9668003 :EIG00016: -1.9667547 -1.7310964 -1.7144282 -0.7939722 -0.6958589 :EIG00021: -0.5448761 -0.5448761 -0.5184899 -0.5098158 -0.5098158 :EIG00026: -0.4254381 -0.2544557 -0.1729099 0.2470125 0.2824641 :EIG00031: 0.2864794 0.3042506 0.3042506 0.3375703 0.3375703 :EIG00036: 0.3430776 0.3924201 0.4131194 0.4131194 0.4140041 :EIG00041: 0.4140041 0.4899607 0.5277009 0.5291730 0.5557732 :EIG00046: 0.5557732 0.5701811 0.6799622 0.7542511 0.7542511 :EIG00051: 0.7581639 0.7835789 0.8344882 0.8348998 0.8365668 :EIG00056: 0.8483990 0.8483990 0.8573797 0.8573797 0.8592155 :EIG00061: 0.8624625 0.8671192 0.8671192 0.8744938 0.8830372 :EIG00066: 0.8830372 0.9004875 0.9362910 0.9634400 0.9931804 :EIG00071: 1.0109820 1.0595179 1.0801059 1.0869796 1.0869796 :EIG00076: 1.1078406 1.1078406 1.1831072 1.2508869 1.2508869 :EIG00081: 1.2674831 1.3574154 1.4378544 1.4617589 1.4617589 :EIG00086: 1.5264917 1.5313536 1.5703591 1.5762756 1.5762756 :EIG00091: 1.6789132 1.6789132 1.6922618 1.7607874 1.8687845 :EIG00096: 1.9084393 1.9084393 1.9482656 1.9675795 1.9675795 :EIG00101: 1.9687521 1.9910363 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369618 0.421818 2.00000000 :BAN00039: 39 0.378319 0.439549 2.00000000 :BAN00040: 40 0.401619 0.441273 2.00000000 :BAN00041: 41 0.414004 0.458221 2.00000000 :BAN00042: 42 0.440518 0.494351 2.00000000 :BAN00043: 43 0.451308 0.527704 2.00000000 :BAN00044: 44 0.460404 0.546788 1.98158374 :BAN00045: 45 0.494398 0.557325 1.93402276 :BAN00046: 46 0.496449 0.557325 1.90552829 :BAN00047: 47 0.514610 0.657719 0.09557533 :BAN00048: 48 0.517843 0.681865 0.08329435 :BAN00049: 49 0.593410 0.754251 0.00000000 :BAN00050: 50 0.593876 0.754251 0.00000000 :BAN00051: 51 0.743772 0.835643 0.00000000 :BAN00052: 52 0.783579 0.836957 0.00000000 :BAN00053: 53 0.822392 0.842325 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3053 0.0000 1.2969 1.2728 1.1690 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3959 6.1200 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.890452 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.816588 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211262 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 5.0453 0.3840 0.1630 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.498066 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828801726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1303802219 = 26.1692223653 sum_i Sigma_oo(i)*n(i)/2= 81.8902992866 *n/2= 81.8903776918 :EORB -0.699706783656 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243201491 Ry :2S 001: 2S -59.166817325 Ry :2PP001: 2P* -50.869087463 Ry :2P 001: 2P -49.951659947 Ry :3S 001: 3S -5.836299868 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.694 0.000 0.000 -582.694 :1S 002: 1S -860.072512987 Ry :2S 002: 2S -108.204898112 Ry :2PP002: 2P* -96.561457129 Ry :2P 002: 2P -93.874172237 Ry :3S 002: 3S -12.961788440 Ry :3PP002: 3P* -9.050747614 Ry :3P 002: 3P -8.681697551 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544998378 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.884 0.000 0.000 -765.884 :1S 004: 1S -2844.675462001 Ry :2S 004: 2S -451.659616733 Ry :2PP004: 2P* -425.873928065 Ry :2P 004: 2P -395.508574107 Ry :3S 004: 3S -95.664386188 Ry :3PP004: 3P* -84.798430907 Ry :3P 004: 3P -78.879940757 Ry :3DD004: 3D* -59.858115180 Ry :3D 004: 3D -58.591954935 Ry :4S 004: 4S -18.370214208 Ry :4PP004: 4P* -14.373403365 Ry :4P 004: 4P -13.115638579 Ry :4DD004: 4D* -6.567216765 Ry :4D 004: 4D -6.349100982 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865835 0.000000 14883.119068 14888.984903 :RTO002: 2 39.249582 0.000000 34991.568675 35030.818257 :RTO003: 3 15.200905 0.000000 304.050035 319.250940 :RTO004: 4 321.200951 0.000000 350518.819814 350840.020765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213166 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000881 :DIS : CHARGE DISTANCE ( 0.0001381 for atom 2 spin 1) 0.0000930 :BIG check (qbig,qrms,qtot) 0.460D-04 0.700D-04 0.930D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10822 DISTAN 0.0001241 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000929 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.3476 Expected 0.1692 Next 0.9775 All 0.1574 :INFO : Bounds 0.322D-01 0.200D+00 0.102D+00 0.322D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 0.348 PRED 0.169 NEXT 0.978 :INFO : DMIXM and Projections 0.322D-01 0.978D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.635D-04 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.141D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213190 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478433 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.746 0.000 0.000 159.746 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.431 0.000 0.000 121.431 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.746 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.431 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.431000000 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 = 0.55091E+00 :EFG001: EFG = 0.85159 *10**21 V / m**2 V20 TOT/SRF= 0.73750 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42580 0.00000 0.00000 -0.42580 0.00000 0.00000 0.00000 -0.42580 0.00000 0.00000 -0.42580 0.00000 0.00000 0.00000 0.85159 0.00000 0.00000 0.85159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83157 *10**21 V / m**2 V20 TOT/SRF= -1.58618 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91578 0.00000 0.00000 0.91578 0.00000 0.00000 0.00000 0.91578 0.00000 0.00000 0.91578 0.00000 0.00000 0.00000 -1.83157 0.00000 0.00000 -1.83157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07890 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90214E-01 :EFG004: EFG = 3.50799 *10**21 V / m**2 V20 TOT/SRF= 3.03801 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 3.50799 0.00000 0.00000 3.50799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.472 0.000 0.000 742.472 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 886.985 0.000 0.000 886.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018603E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655021E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214305E-02 :DEN : DENSITY INTEGRALS = -19163.452382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05144 -0.29107 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474377 -3.3474377 -3.3433341 -3.3433341 -3.3376666 :EIG00006: -3.3367952 -1.9686303 -1.9683879 -1.9678426 -1.9678426 :EIG00011: -1.9677853 -1.9677853 -1.9676366 -1.9676167 -1.9668148 :EIG00016: -1.9667691 -1.7310865 -1.7144185 -0.7939613 -0.6958463 :EIG00021: -0.5448663 -0.5448663 -0.5184821 -0.5098063 -0.5098063 :EIG00026: -0.4254300 -0.2544640 -0.1729175 0.2470161 0.2824571 :EIG00031: 0.2864906 0.3042612 0.3042612 0.3375630 0.3375630 :EIG00036: 0.3430700 0.3923998 0.4131104 0.4131104 0.4140140 :EIG00041: 0.4140140 0.4899541 0.5276801 0.5291678 0.5557632 :EIG00046: 0.5557632 0.5701599 0.6799609 0.7542455 0.7542455 :EIG00051: 0.7581675 0.7835858 0.8344770 0.8349129 0.8365654 :EIG00056: 0.8484114 0.8484114 0.8573904 0.8573904 0.8592269 :EIG00061: 0.8624701 0.8671306 0.8671306 0.8745048 0.8830501 :EIG00066: 0.8830501 0.9004954 0.9362995 0.9634469 0.9931869 :EIG00071: 1.0109911 1.0595167 1.0801094 1.0869788 1.0869788 :EIG00076: 1.1078444 1.1078444 1.1831106 1.2508877 1.2508877 :EIG00081: 1.2674871 1.3574131 1.4378506 1.4617584 1.4617584 :EIG00086: 1.5264827 1.5313566 1.5703532 1.5762721 1.5762721 :EIG00091: 1.6789169 1.6789169 1.6922538 1.7607868 1.8687841 :EIG00096: 1.9084370 1.9084370 1.9482692 1.9675793 1.9675793 :EIG00101: 1.9687537 1.9910388 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369611 0.421828 2.00000000 :BAN00039: 39 0.378318 0.439539 2.00000000 :BAN00040: 40 0.401629 0.441262 2.00000000 :BAN00041: 41 0.414014 0.458205 2.00000000 :BAN00042: 42 0.440506 0.494345 2.00000000 :BAN00043: 43 0.451301 0.527683 2.00000000 :BAN00044: 44 0.460401 0.546784 1.98157738 :BAN00045: 45 0.494381 0.557315 1.93402901 :BAN00046: 46 0.496437 0.557315 1.90551083 :BAN00047: 47 0.514595 0.657713 0.09558128 :BAN00048: 48 0.517830 0.681862 0.08330151 :BAN00049: 49 0.593395 0.754246 0.00000000 :BAN00050: 50 0.593861 0.754246 0.00000000 :BAN00051: 51 0.743767 0.835654 0.00000000 :BAN00052: 52 0.783586 0.836970 0.00000000 :BAN00053: 53 0.822400 0.842337 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1920 0.0261 2.1185 4.3053 0.0000 1.2951 1.2715 1.1719 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1197 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.977978 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806855 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211869 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499176 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.509779 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829006554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243223094 Ry :2S 001: 2S -59.166834485 Ry :2PP001: 2P* -50.869105195 Ry :2P 001: 2P -49.951677628 Ry :3S 001: 3S -5.836314269 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.672 0.000 0.000 -582.672 :1S 002: 1S -860.072538590 Ry :2S 002: 2S -108.204921408 Ry :2PP002: 2P* -96.561480921 Ry :2P 002: 2P -93.874195963 Ry :3S 002: 3S -12.961803367 Ry :3PP002: 3P* -9.050762447 Ry :3P 002: 3P -8.681712215 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982850 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.599 0.000 0.000 -765.599 :1S 004: 1S -2844.675436824 Ry :2S 004: 2S -451.659593257 Ry :2PP004: 2P* -425.873904214 Ry :2P 004: 2P -395.508550388 Ry :3S 004: 3S -95.664366160 Ry :3PP004: 3P* -84.798410704 Ry :3P 004: 3P -78.879920745 Ry :3DD004: 3D* -59.858094673 Ry :3D 004: 3D -58.591934493 Ry :4S 004: 4S -18.370198807 Ry :4PP004: 4P* -14.373388138 Ry :4P 004: 4P -13.115623607 Ry :4DD004: 4D* -6.567202273 Ry :4D 004: 4D -6.349086573 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865538 0.000000 14883.119174 14888.984711 :RTO002: 2 39.248804 0.000000 34991.568921 35030.817725 :RTO003: 3 15.200892 0.000000 304.050031 319.250923 :RTO004: 4 321.200329 0.000000 350518.819236 350840.019565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4170626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213190 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001057 :DIS : CHARGE DISTANCE ( 0.0003413 for atom 1 spin 1) 0.0001959 :BIG check (qbig,qrms,qtot) 0.114D-03 0.165D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10818 DISTAN 0.0001612 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001846 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.6793 Expected 0.9775 Next 0.3750 All 1.8728 :INFO : Bounds 0.172D-01 0.200D+00 0.267D+00 0.172D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.679 PRED 0.978 NEXT 0.375 :INFO : DMIXM and Projections 0.172D-01 0.375D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.430D-04 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.618D-03 |PRATT|= 0.140D-03 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.800 0.000 0.000 159.800 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 0.000 159.800 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 159.800000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.85503 *10**21 V / m**2 V20 TOT/SRF= 0.74048 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42752 0.00000 0.00000 -0.42752 0.00000 0.00000 0.00000 -0.42752 0.00000 0.00000 -0.42752 0.00000 0.00000 0.00000 0.85503 0.00000 0.00000 0.85503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83013 *10**21 V / m**2 V20 TOT/SRF= -1.58494 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91506 0.00000 0.00000 0.91506 0.00000 0.00000 0.00000 0.91506 0.00000 0.00000 0.91506 0.00000 0.00000 0.00000 -1.83013 0.00000 0.00000 -1.83013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07897 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90215E-01 :EFG004: EFG = 3.50839 *10**21 V / m**2 V20 TOT/SRF= 3.03835 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75419 0.00000 0.00000 -1.75419 0.00000 0.00000 0.00000 -1.75419 0.00000 0.00000 -1.75419 0.00000 0.00000 0.00000 3.50839 0.00000 0.00000 3.50839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.476 0.000 0.000 742.476 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 887.071 0.000 0.000 887.071 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655021E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214329E-02 :DEN : DENSITY INTEGRALS = -19163.451949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19848 -0.83430 v5,v5c,v5x -1.05143 -0.29106 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474424 -3.3474424 -3.3433389 -3.3433389 -3.3376854 :EIG00006: -3.3368140 -1.9686181 -1.9683758 -1.9678303 -1.9678303 :EIG00011: -1.9677730 -1.9677730 -1.9676244 -1.9676045 -1.9668026 :EIG00016: -1.9667569 -1.7310872 -1.7144192 -0.7939594 -0.6958434 :EIG00021: -0.5448663 -0.5448663 -0.5184828 -0.5098064 -0.5098064 :EIG00026: -0.4254298 -0.2544629 -0.1729157 0.2470177 0.2824554 :EIG00031: 0.2864929 0.3042631 0.3042631 0.3375579 0.3375579 :EIG00036: 0.3430699 0.3923982 0.4131072 0.4131072 0.4140151 :EIG00041: 0.4140151 0.4899423 0.5276773 0.5291590 0.5557556 :EIG00046: 0.5557556 0.5701579 0.6799614 0.7542418 0.7542418 :EIG00051: 0.7581651 0.7835842 0.8344758 0.8349106 0.8365651 :EIG00056: 0.8484090 0.8484090 0.8573880 0.8573880 0.8592247 :EIG00061: 0.8624679 0.8671278 0.8671278 0.8745024 0.8830474 :EIG00066: 0.8830474 0.9004959 0.9362962 0.9634467 0.9931843 :EIG00071: 1.0109912 1.0595145 1.0801098 1.0869793 1.0869793 :EIG00076: 1.1078442 1.1078442 1.1831105 1.2508882 1.2508882 :EIG00081: 1.2674860 1.3574130 1.4378511 1.4617589 1.4617589 :EIG00086: 1.5264820 1.5313569 1.5703529 1.5762703 1.5762703 :EIG00091: 1.6789177 1.6789177 1.6922521 1.7607857 1.8687829 :EIG00096: 1.9084359 1.9084359 1.9482680 1.9675798 1.9675798 :EIG00101: 1.9687536 1.9910385 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421830 2.00000000 :BAN00039: 39 0.378319 0.439531 2.00000000 :BAN00040: 40 0.401631 0.441254 2.00000000 :BAN00041: 41 0.414015 0.458200 2.00000000 :BAN00042: 42 0.440499 0.494333 2.00000000 :BAN00043: 43 0.451295 0.527680 2.00000000 :BAN00044: 44 0.460401 0.546777 1.98158185 :BAN00045: 45 0.494376 0.557308 1.93403626 :BAN00046: 46 0.496430 0.557308 1.90552142 :BAN00047: 47 0.514593 0.657709 0.09557461 :BAN00048: 48 0.517824 0.681862 0.08328629 :BAN00049: 49 0.593389 0.754242 0.00000000 :BAN00050: 50 0.593856 0.754242 0.00000000 :BAN00051: 51 0.743763 0.835651 0.00000000 :BAN00052: 52 0.783584 0.836968 0.00000000 :BAN00053: 53 0.822398 0.842334 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2715 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1197 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.973439 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806539 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211868 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499175 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.509987 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828951522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243238386 Ry :2S 001: 2S -59.166847953 Ry :2PP001: 2P* -50.869118935 Ry :2P 001: 2P -49.951691343 Ry :3S 001: 3S -5.836323923 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.683 0.000 0.000 -582.683 :1S 002: 1S -860.072514125 Ry :2S 002: 2S -108.204900133 Ry :2PP002: 2P* -96.561459053 Ry :2P 002: 2P -93.874174174 Ry :3S 002: 3S -12.961790398 Ry :3PP002: 3P* -9.050749581 Ry :3P 002: 3P -8.681699516 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544977877 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.675 0.000 0.000 -765.675 :1S 004: 1S -2844.675453379 Ry :2S 004: 2S -451.659607665 Ry :2PP004: 2P* -425.873919088 Ry :2P 004: 2P -395.508565098 Ry :3S 004: 3S -95.664376425 Ry :3PP004: 3P* -84.798421176 Ry :3P 004: 3P -78.879930998 Ry :3DD004: 3D* -59.858105503 Ry :3D 004: 3D -58.591945247 Ry :4S 004: 4S -18.370204260 Ry :4PP004: 4P* -14.373393432 Ry :4P 004: 4P -13.115628660 Ry :4DD004: 4D* -6.567206893 Ry :4D 004: 4D -6.349091116 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865571 0.000000 14883.119234 14888.984805 :RTO002: 2 39.248681 0.000000 34991.568621 35030.817302 :RTO003: 3 15.200879 0.000000 304.050030 319.250909 :RTO004: 4 321.200472 0.000000 350518.820147 350840.020619 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000251 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001097 :DIS : CHARGE DISTANCE ( 0.0002931 for atom 1 spin 1) 0.0001763 :BIG check (qbig,qrms,qtot) 0.977D-04 0.148D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10811 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001708 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.9451 Expected 0.3750 Next 0.4015 All 0.9291 :INFO : Bounds 0.185D-01 0.200D+00 0.249D+00 0.185D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 0.945 PRED 0.375 NEXT 0.401 :INFO : DMIXM and Projections 0.185D-01 0.401D+00 :DIRP : |BROYD|= 0.840D-04 |PRATT|= 0.435D-04 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.140D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479120 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.793 0.000 0.000 159.793 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 0.000 159.793 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 159.793000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.85758 *10**21 V / m**2 V20 TOT/SRF= 0.74269 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42879 0.00000 0.00000 -0.42879 0.00000 0.00000 0.00000 -0.42879 0.00000 0.00000 -0.42879 0.00000 0.00000 0.00000 0.85758 0.00000 0.00000 0.85758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82959 *10**21 V / m**2 V20 TOT/SRF= -1.58447 -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 0.91479 0.00000 0.00000 0.91479 0.00000 0.00000 0.00000 0.91479 0.00000 0.00000 0.91479 0.00000 0.00000 0.00000 -1.82959 0.00000 0.00000 -1.82959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90214E-01 :EFG004: EFG = 3.50876 *10**21 V / m**2 V20 TOT/SRF= 3.03867 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75438 0.00000 0.00000 -1.75438 0.00000 0.00000 0.00000 -1.75438 0.00000 0.00000 -1.75438 0.00000 0.00000 0.00000 3.50876 0.00000 0.00000 3.50876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.387 0.000 0.000 742.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.122 0.000 0.000 887.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214345E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214345E-02 :DEN : DENSITY INTEGRALS = -19163.451536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05143 -0.29105 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474412 -3.3474412 -3.3433376 -3.3433376 -3.3376949 :EIG00006: -3.3368234 -1.9686144 -1.9683720 -1.9678265 -1.9678265 :EIG00011: -1.9677692 -1.9677692 -1.9676206 -1.9676007 -1.9667987 :EIG00016: -1.9667531 -1.7310885 -1.7144206 -0.7939611 -0.6958454 :EIG00021: -0.5448676 -0.5448676 -0.5184840 -0.5098076 -0.5098076 :EIG00026: -0.4254311 -0.2544615 -0.1729146 0.2470171 0.2824551 :EIG00031: 0.2864912 0.3042615 0.3042615 0.3375563 0.3375563 :EIG00036: 0.3430711 0.3924016 0.4131067 0.4131067 0.4140132 :EIG00041: 0.4140132 0.4899370 0.5276801 0.5291548 0.5557534 :EIG00046: 0.5557534 0.5701611 0.6799611 0.7542401 0.7542401 :EIG00051: 0.7581632 0.7835826 0.8344773 0.8349084 0.8365651 :EIG00056: 0.8484069 0.8484069 0.8573860 0.8573860 0.8592227 :EIG00061: 0.8624662 0.8671257 0.8671257 0.8745003 0.8830451 :EIG00066: 0.8830451 0.9004948 0.9362941 0.9634455 0.9931822 :EIG00071: 1.0109899 1.0595137 1.0801087 1.0869797 1.0869797 :EIG00076: 1.1078435 1.1078435 1.1831094 1.2508877 1.2508877 :EIG00081: 1.2674844 1.3574134 1.4378511 1.4617590 1.4617590 :EIG00086: 1.5264831 1.5313559 1.5703535 1.5762702 1.5762702 :EIG00091: 1.6789168 1.6789168 1.6922530 1.7607851 1.8687823 :EIG00096: 1.9084357 1.9084357 1.9482665 1.9675796 1.9675796 :EIG00101: 1.9687531 1.9910380 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421829 2.00000000 :BAN00039: 39 0.378319 0.439529 2.00000000 :BAN00040: 40 0.401629 0.441252 2.00000000 :BAN00041: 41 0.414013 0.458201 2.00000000 :BAN00042: 42 0.440498 0.494327 2.00000000 :BAN00043: 43 0.451293 0.527683 2.00000000 :BAN00044: 44 0.460401 0.546773 1.98158576 :BAN00045: 45 0.494376 0.557306 1.93403764 :BAN00046: 46 0.496428 0.557306 1.90553123 :BAN00047: 47 0.514595 0.657708 0.09556901 :BAN00048: 48 0.517822 0.681862 0.08327636 :BAN00049: 49 0.593389 0.754240 0.00000000 :BAN00050: 50 0.593856 0.754240 0.00000000 :BAN00051: 51 0.743761 0.835649 0.00000000 :BAN00052: 52 0.783583 0.836966 0.00000000 :BAN00053: 53 0.822396 0.842332 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3809 0.3616 0.3958 6.1197 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.970109 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806532 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211848 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499174 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.510013 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828961949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243244049 Ry :2S 001: 2S -59.166853099 Ry :2PP001: 2P* -50.869124187 Ry :2P 001: 2P -49.951696584 Ry :3S 001: 3S -5.836326458 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.637 0.000 0.000 -582.637 :1S 002: 1S -860.072505692 Ry :2S 002: 2S -108.204892837 Ry :2PP002: 2P* -96.561451535 Ry :2P 002: 2P -93.874166686 Ry :3S 002: 3S -12.961786327 Ry :3PP002: 3P* -9.050745544 Ry :3P 002: 3P -8.681695541 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544980780 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.716 0.000 0.000 -765.716 :1S 004: 1S -2844.675462664 Ry :2S 004: 2S -451.659615746 Ry :2PP004: 2P* -425.873927429 Ry :2P 004: 2P -395.508573347 Ry :3S 004: 3S -95.664382242 Ry :3PP004: 3P* -84.798427107 Ry :3P 004: 3P -78.879936812 Ry :3DD004: 3D* -59.858111627 Ry :3D 004: 3D -58.591951329 Ry :4S 004: 4S -18.370207651 Ry :4PP004: 4P* -14.373396750 Ry :4P 004: 4P -13.115631862 Ry :4DD004: 4D* -6.567209897 Ry :4D 004: 4D -6.349094084 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865565 0.000000 14883.119268 14888.984833 :RTO002: 2 39.248646 0.000000 34991.568500 35030.817146 :RTO003: 3 15.200882 0.000000 304.050031 319.250913 :RTO004: 4 321.200512 0.000000 350518.820673 350840.021184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :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 = 0.0002856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000267 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001110 :DIS : CHARGE DISTANCE ( 0.0002856 for atom 1 spin 1) 0.0001746 :BIG check (qbig,qrms,qtot) 0.952D-04 0.146D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10804 DISTAN 0.0001519 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001654 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.9727 Expected 0.4015 Next 0.4119 All 0.9691 :INFO : Bounds 0.191D-01 0.200D+00 0.243D+00 0.191D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.973 PRED 0.401 NEXT 0.412 :INFO : DMIXM and Projections 0.191D-01 0.412D+00 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.429D-04 ANGLE= 114.7 DEGREES :DIRB : |BROYD|= 0.583D-04 |PRATT|= 0.139D-03 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213225 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.750 0.000 0.000 159.750 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 0.000 159.750 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 159.750000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.85724 *10**21 V / m**2 V20 TOT/SRF= 0.74239 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42862 0.00000 0.00000 -0.42862 0.00000 0.00000 0.00000 -0.42862 0.00000 0.00000 -0.42862 0.00000 0.00000 0.00000 0.85724 0.00000 0.00000 0.85724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82971 *10**21 V / m**2 V20 TOT/SRF= -1.58457 -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 0.91485 0.00000 0.00000 0.91485 0.00000 0.00000 0.00000 0.91485 0.00000 0.00000 0.91485 0.00000 0.00000 0.00000 -1.82971 0.00000 0.00000 -1.82971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07902 *10**21 V / m**2 V20 TOT/SRF= 0.93446 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90214E-01 :EFG004: EFG = 3.50849 *10**21 V / m**2 V20 TOT/SRF= 3.03845 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75425 0.00000 0.00000 -1.75425 0.00000 0.00000 0.00000 -1.75425 0.00000 0.00000 -1.75425 0.00000 0.00000 0.00000 3.50849 0.00000 0.00000 3.50849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.456 0.000 0.000 742.456 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 887.121 0.000 0.000 887.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562829E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655014E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655014E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214341E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214341E-02 :DEN : DENSITY INTEGRALS = -19163.451695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05143 -0.29105 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474420 -3.3474420 -3.3433384 -3.3433384 -3.3376940 :EIG00006: -3.3368225 -1.9686135 -1.9683712 -1.9678256 -1.9678256 :EIG00011: -1.9677683 -1.9677683 -1.9676198 -1.9675999 -1.9667979 :EIG00016: -1.9667522 -1.7310882 -1.7144202 -0.7939603 -0.6958443 :EIG00021: -0.5448672 -0.5448672 -0.5184837 -0.5098073 -0.5098073 :EIG00026: -0.4254306 -0.2544618 -0.1729146 0.2470176 0.2824552 :EIG00031: 0.2864921 0.3042623 0.3042623 0.3375563 0.3375563 :EIG00036: 0.3430707 0.3924003 0.4131065 0.4131065 0.4140140 :EIG00041: 0.4140140 0.4899374 0.5276790 0.5291553 0.5557533 :EIG00046: 0.5557533 0.5701599 0.6799614 0.7542404 0.7542404 :EIG00051: 0.7581636 0.7835829 0.8344767 0.8349088 0.8365651 :EIG00056: 0.8484073 0.8484073 0.8573864 0.8573864 0.8592230 :EIG00061: 0.8624665 0.8671260 0.8671260 0.8745007 0.8830455 :EIG00066: 0.8830455 0.9004952 0.9362943 0.9634459 0.9931826 :EIG00071: 1.0109903 1.0595137 1.0801093 1.0869796 1.0869796 :EIG00076: 1.1078437 1.1078437 1.1831098 1.2508880 1.2508880 :EIG00081: 1.2674849 1.3574133 1.4378514 1.4617591 1.4617591 :EIG00086: 1.5264827 1.5313564 1.5703533 1.5762700 1.5762700 :EIG00091: 1.6789173 1.6789173 1.6922524 1.7607852 1.8687823 :EIG00096: 1.9084357 1.9084357 1.9482669 1.9675799 1.9675799 :EIG00101: 1.9687533 1.9910382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421830 2.00000000 :BAN00039: 39 0.378319 0.439529 2.00000000 :BAN00040: 40 0.401630 0.441251 2.00000000 :BAN00041: 41 0.414014 0.458200 2.00000000 :BAN00042: 42 0.440497 0.494328 2.00000000 :BAN00043: 43 0.451293 0.527682 2.00000000 :BAN00044: 44 0.460401 0.546774 1.98158495 :BAN00045: 45 0.494375 0.557306 1.93403825 :BAN00046: 46 0.496428 0.557306 1.90552908 :BAN00047: 47 0.514594 0.657708 0.09557000 :BAN00048: 48 0.517822 0.681862 0.08327772 :BAN00049: 49 0.593388 0.754240 0.00000000 :BAN00050: 50 0.593855 0.754240 0.00000000 :BAN00051: 51 0.743762 0.835650 0.00000000 :BAN00052: 52 0.783583 0.836966 0.00000000 :BAN00053: 53 0.822397 0.842333 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3809 0.3616 0.3958 6.1197 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.970609 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806476 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211858 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499174 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.510026 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828934485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243242906 Ry :2S 001: 2S -59.166852311 Ry :2PP001: 2P* -50.869123337 Ry :2P 001: 2P -49.951695741 Ry :3S 001: 3S -5.836326610 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.679 0.000 0.000 -582.679 :1S 002: 1S -860.072504694 Ry :2S 002: 2S -108.204891879 Ry :2PP002: 2P* -96.561450572 Ry :2P 002: 2P -93.874165723 Ry :3S 002: 3S -12.961785457 Ry :3PP002: 3P* -9.050744679 Ry :3P 002: 3P -8.681694679 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544979030 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.717 0.000 0.000 -765.717 :1S 004: 1S -2844.675461126 Ry :2S 004: 2S -451.659614464 Ry :2PP004: 2P* -425.873926093 Ry :2P 004: 2P -395.508572029 Ry :3S 004: 3S -95.664381410 Ry :3PP004: 3P* -84.798426253 Ry :3P 004: 3P -78.879935980 Ry :3DD004: 3D* -59.858110735 Ry :3D 004: 3D -58.591950446 Ry :4S 004: 4S -18.370207200 Ry :4PP004: 4P* -14.373396306 Ry :4P 004: 4P -13.115631433 Ry :4DD004: 4D* -6.567209488 Ry :4D 004: 4D -6.349093679 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865573 0.000000 14883.119256 14888.984829 :RTO002: 2 39.248634 0.000000 34991.568506 35030.817140 :RTO003: 3 15.200879 0.000000 304.050030 319.250909 :RTO004: 4 321.200520 0.000000 350518.820537 350840.021057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213225 :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 = 0.0002823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001114 :DIS : CHARGE DISTANCE ( 0.0002823 for atom 1 spin 1) 0.0001727 :BIG check (qbig,qrms,qtot) 0.941D-04 0.144D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10806 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001658 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 1.0042 Expected 0.4119 Next 0.4093 All 1.0029 :INFO : Bounds 0.191D-01 0.200D+00 0.244D+00 0.191D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.004 PRED 0.412 NEXT 0.409 :INFO : DMIXM and Projections 0.191D-01 0.409D+00 :DIRP : |BROYD|= 0.717D-04 |PRATT|= 0.418D-04 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.139D-03 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965331 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.777 0.000 0.000 159.777 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 0.000 159.777 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 159.777000000 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 -------- --------- :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 = 0.55090E+00 :EFG001: EFG = 0.85773 *10**21 V / m**2 V20 TOT/SRF= 0.74282 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42887 0.00000 0.00000 -0.42887 0.00000 0.00000 0.00000 -0.42887 0.00000 0.00000 -0.42887 0.00000 0.00000 0.00000 0.85773 0.00000 0.00000 0.85773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83023 *10**21 V / m**2 V20 TOT/SRF= -1.58502 -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 0.91511 0.00000 0.00000 0.91511 0.00000 0.00000 0.00000 0.91511 0.00000 0.00000 0.91511 0.00000 0.00000 0.00000 -1.83023 0.00000 0.00000 -1.83023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07889 *10**21 V / m**2 V20 TOT/SRF= 0.93435 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90214E-01 :EFG004: EFG = 3.50781 *10**21 V / m**2 V20 TOT/SRF= 3.03785 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75391 0.00000 0.00000 -1.75391 0.00000 0.00000 0.00000 -1.75391 0.00000 0.00000 -1.75391 0.00000 0.00000 0.00000 3.50781 0.00000 0.00000 3.50781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.582 0.000 0.000 742.582 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.150 0.000 0.000 887.150 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562805E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655007E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655007E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214343E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214343E-02 :DEN : DENSITY INTEGRALS = -19163.451832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19848 -0.83430 v5,v5c,v5x -1.05143 -0.29106 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474411 -3.3474411 -3.3433376 -3.3433376 -3.3376941 :EIG00006: -3.3368226 -1.9686109 -1.9683686 -1.9678229 -1.9678229 :EIG00011: -1.9677656 -1.9677656 -1.9676172 -1.9675973 -1.9667950 :EIG00016: -1.9667493 -1.7310889 -1.7144210 -0.7939607 -0.6958448 :EIG00021: -0.5448680 -0.5448680 -0.5184841 -0.5098080 -0.5098080 :EIG00026: -0.4254310 -0.2544614 -0.1729138 0.2470175 0.2824557 :EIG00031: 0.2864917 0.3042618 0.3042618 0.3375566 0.3375566 :EIG00036: 0.3430709 0.3924009 0.4131069 0.4131069 0.4140136 :EIG00041: 0.4140136 0.4899377 0.5276797 0.5291558 0.5557536 :EIG00046: 0.5557536 0.5701606 0.6799620 0.7542410 0.7542410 :EIG00051: 0.7581632 0.7835826 0.8344770 0.8349079 0.8365651 :EIG00056: 0.8484063 0.8484063 0.8573857 0.8573857 0.8592222 :EIG00061: 0.8624660 0.8671253 0.8671253 0.8745002 0.8830445 :EIG00066: 0.8830445 0.9004947 0.9362936 0.9634456 0.9931824 :EIG00071: 1.0109897 1.0595134 1.0801097 1.0869796 1.0869796 :EIG00076: 1.1078434 1.1078434 1.1831099 1.2508882 1.2508882 :EIG00081: 1.2674846 1.3574134 1.4378522 1.4617590 1.4617590 :EIG00086: 1.5264832 1.5313566 1.5703537 1.5762699 1.5762699 :EIG00091: 1.6789174 1.6789174 1.6922520 1.7607854 1.8687822 :EIG00096: 1.9084357 1.9084357 1.9482669 1.9675800 1.9675800 :EIG00101: 1.9687531 1.9910379 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421829 2.00000000 :BAN00039: 39 0.378319 0.439529 2.00000000 :BAN00040: 40 0.401630 0.441252 2.00000000 :BAN00041: 41 0.414014 0.458200 2.00000000 :BAN00042: 42 0.440498 0.494328 2.00000000 :BAN00043: 43 0.451293 0.527682 2.00000000 :BAN00044: 44 0.460402 0.546774 1.98158497 :BAN00045: 45 0.494376 0.557306 1.93403875 :BAN00046: 46 0.496428 0.557306 1.90552903 :BAN00047: 47 0.514595 0.657709 0.09556989 :BAN00048: 48 0.517823 0.681863 0.08327736 :BAN00049: 49 0.593389 0.754241 0.00000000 :BAN00050: 50 0.593855 0.754241 0.00000000 :BAN00051: 51 0.743762 0.835649 0.00000000 :BAN00052: 52 0.783583 0.836965 0.00000000 :BAN00053: 53 0.822396 0.842332 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3809 0.3616 0.3958 6.1197 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.970303 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806402 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211868 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499176 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.509994 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828878667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243240382 Ry :2S 001: 2S -59.166850961 Ry :2PP001: 2P* -50.869121828 Ry :2P 001: 2P -49.951694246 Ry :3S 001: 3S -5.836326076 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.764 0.000 0.000 -582.764 :1S 002: 1S -860.072500274 Ry :2S 002: 2S -108.204887799 Ry :2PP002: 2P* -96.561446421 Ry :2P 002: 2P -93.874161582 Ry :3S 002: 3S -12.961782615 Ry :3PP002: 3P* -9.050741857 Ry :3P 002: 3P -8.681691885 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544979289 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.744 0.000 0.000 -765.744 :1S 004: 1S -2844.675461652 Ry :2S 004: 2S -451.659615148 Ry :2PP004: 2P* -425.873926744 Ry :2P 004: 2P -395.508572692 Ry :3S 004: 3S -95.664382350 Ry :3PP004: 3P* -84.798427181 Ry :3P 004: 3P -78.879936918 Ry :3DD004: 3D* -59.858111643 Ry :3D 004: 3D -58.591951358 Ry :4S 004: 4S -18.370208227 Ry :4PP004: 4P* -14.373397329 Ry :4P 004: 4P -13.115632452 Ry :4DD004: 4D* -6.567210491 Ry :4D 004: 4D -6.349094679 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865574 0.000000 14883.119245 14888.984819 :RTO002: 2 39.248603 0.000000 34991.568491 35030.817094 :RTO003: 3 15.200879 0.000000 304.050030 319.250909 :RTO004: 4 321.200545 0.000000 350518.820393 350840.020939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213223 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965331 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002706 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001127 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001728 :BIG check (qbig,qrms,qtot) 0.944D-04 0.144D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10807 DISTAN 0.0001533 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001656 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 1.0008 Expected 0.4093 Next 0.3874 All 0.9991 :INFO : Bounds 0.191D-01 0.200D+00 0.258D+00 0.191D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 1.001 PRED 0.409 NEXT 0.387 :INFO : DMIXM and Projections 0.191D-01 0.387D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.410D-04 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.139D-03 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.818 0.000 0.000 159.818 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 0.000 159.818 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 159.818000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.85674 *10**21 V / m**2 V20 TOT/SRF= 0.74195 -0.03464 V22 TOT/SRF= 0.00000 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 0.85674 0.00000 0.00000 0.85674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82655 *10**21 V / m**2 V20 TOT/SRF= -1.58183 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91327 0.00000 0.00000 0.91327 0.00000 0.00000 0.00000 0.91327 0.00000 0.00000 0.91327 0.00000 0.00000 0.00000 -1.82655 0.00000 0.00000 -1.82655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07914 *10**21 V / m**2 V20 TOT/SRF= 0.93456 -0.09371 V22 TOT/SRF= 0.00000 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 1.07914 0.00000 0.00000 1.07914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90221E-01 :EFG004: EFG = 3.51039 *10**21 V / m**2 V20 TOT/SRF= 3.04009 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75520 0.00000 0.00000 -1.75520 0.00000 0.00000 0.00000 -1.75520 0.00000 0.00000 -1.75520 0.00000 0.00000 0.00000 3.51039 0.00000 0.00000 3.51039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.303 0.000 0.000 742.303 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.989 0.000 0.000 886.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563476E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214280E-02 :DEN : DENSITY INTEGRALS = -19163.452754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05144 -0.29106 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63484 v5,v5c,v5x 0.33453 0.96937 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474415 -3.3474415 -3.3433379 -3.3433379 -3.3376975 :EIG00006: -3.3368260 -1.9686184 -1.9683760 -1.9678315 -1.9678315 :EIG00011: -1.9677742 -1.9677742 -1.9676246 -1.9676046 -1.9668042 :EIG00016: -1.9667585 -1.7310806 -1.7144128 -0.7939527 -0.6958358 :EIG00021: -0.5448594 -0.5448594 -0.5184781 -0.5097995 -0.5097995 :EIG00026: -0.4254248 -0.2544644 -0.1729163 0.2470224 0.2824526 :EIG00031: 0.2865002 0.3042698 0.3042698 0.3375537 0.3375537 :EIG00036: 0.3430708 0.3923976 0.4131035 0.4131035 0.4140210 :EIG00041: 0.4140210 0.4899330 0.5276785 0.5291523 0.5557496 :EIG00046: 0.5557496 0.5701592 0.6799625 0.7542400 0.7542400 :EIG00051: 0.7581673 0.7835881 0.8344765 0.8349181 0.8365656 :EIG00056: 0.8484165 0.8484165 0.8573943 0.8573943 0.8592316 :EIG00061: 0.8624726 0.8671343 0.8671343 0.8745088 0.8830549 :EIG00066: 0.8830549 0.9005021 0.9363006 0.9634517 0.9931865 :EIG00071: 1.0109977 1.0595139 1.0801116 1.0869809 1.0869809 :EIG00076: 1.1078472 1.1078472 1.1831128 1.2508903 1.2508903 :EIG00081: 1.2674876 1.3574137 1.4378502 1.4617609 1.4617609 :EIG00086: 1.5264801 1.5313601 1.5703499 1.5762687 1.5762687 :EIG00091: 1.6789215 1.6789215 1.6922494 1.7607861 1.8687822 :EIG00096: 1.9084351 1.9084351 1.9482699 1.9675816 1.9675816 :EIG00101: 1.9687560 1.9910422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369609 0.421837 2.00000000 :BAN00039: 39 0.378322 0.439525 2.00000000 :BAN00040: 40 0.401638 0.441247 2.00000000 :BAN00041: 41 0.414021 0.458197 2.00000000 :BAN00042: 42 0.440493 0.494323 2.00000000 :BAN00043: 43 0.451291 0.527681 2.00000000 :BAN00044: 44 0.460402 0.546771 1.98158632 :BAN00045: 45 0.494374 0.557302 1.93404254 :BAN00046: 46 0.496425 0.557302 1.90553319 :BAN00047: 47 0.514593 0.657708 0.09556588 :BAN00048: 48 0.517820 0.681863 0.08327208 :BAN00049: 49 0.593387 0.754240 0.00000000 :BAN00050: 50 0.593853 0.754240 0.00000000 :BAN00051: 51 0.743762 0.835658 0.00000000 :BAN00052: 52 0.783588 0.836975 0.00000000 :BAN00053: 53 0.822403 0.842341 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.969341 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806650 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211857 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499166 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.510355 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828893022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243234432 Ry :2S 001: 2S -59.166842758 Ry :2PP001: 2P* -50.869113749 Ry :2P 001: 2P -49.951686159 Ry :3S 001: 3S -5.836326748 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.543 0.000 0.000 -582.543 :1S 002: 1S -860.072519241 Ry :2S 002: 2S -108.204904666 Ry :2PP002: 2P* -96.561463749 Ry :2P 002: 2P -93.874178849 Ry :3S 002: 3S -12.961791436 Ry :3PP002: 3P* -9.050750584 Ry :3P 002: 3P -8.681700450 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544969436 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.610 0.000 0.000 -765.610 :1S 004: 1S -2844.675444929 Ry :2S 004: 2S -451.659599374 Ry :2PP004: 2P* -425.873910766 Ry :2P 004: 2P -395.508556786 Ry :3S 004: 3S -95.664368399 Ry :3PP004: 3P* -84.798413136 Ry :3P 004: 3P -78.879922974 Ry :3DD004: 3D* -59.858097441 Ry :3D 004: 3D -58.591937190 Ry :4S 004: 4S -18.370196690 Ry :4PP004: 4P* -14.373385893 Ry :4P 004: 4P -13.115621158 Ry :4DD004: 4D* -6.567199478 Ry :4D 004: 4D -6.349083714 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865644 0.000000 14883.119074 14888.984718 :RTO002: 2 39.248653 0.000000 34991.568643 35030.817296 :RTO003: 3 15.200874 0.000000 304.050028 319.250902 :RTO004: 4 321.200382 0.000000 350518.820171 350840.020553 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427409 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213461 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :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 = 0.0002470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001043 :DIS : CHARGE DISTANCE ( 0.0002554 for atom 2 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.851D-04 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10823 DISTAN 0.0001591 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001671 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.0236 Expected 0.3874 Next 0.3871 All 1.0116 :INFO : Bounds 0.189D-01 0.200D+00 0.258D+00 0.189D-01 :DIRM : MEMORY 8/8 RESCALE 3.542 RED 1.024 PRED 0.387 NEXT 0.387 :INFO : DMIXM and Projections 0.189D-01 0.387D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.412D-04 ANGLE= 126.9 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.138D-03 ANGLE= 108.2 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264014 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.760 0.000 0.000 159.760 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 0.000 159.760 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 159.760000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.85716 *10**21 V / m**2 V20 TOT/SRF= 0.74232 -0.03463 V22 TOT/SRF= 0.00000 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 = 0.34437E+00 :EFG002: EFG = -1.82459 *10**21 V / m**2 V20 TOT/SRF= -1.58014 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91229 0.00000 0.00000 0.91229 0.00000 0.00000 0.00000 0.91229 0.00000 0.00000 0.91229 0.00000 0.00000 0.00000 -1.82459 0.00000 0.00000 -1.82459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07912 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90223E-01 :EFG004: EFG = 3.51121 *10**21 V / m**2 V20 TOT/SRF= 3.04080 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75561 0.00000 0.00000 -1.75561 0.00000 0.00000 0.00000 -1.75561 0.00000 0.00000 -1.75561 0.00000 0.00000 0.00000 3.51121 0.00000 0.00000 3.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.225 0.000 0.000 742.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.005 0.000 0.000 887.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655163E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214240E-02 :DEN : DENSITY INTEGRALS = -19163.453277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05144 -0.29106 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96938 -0.63484 v5,v5c,v5x 0.33453 0.96938 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474386 -3.3474386 -3.3433349 -3.3433349 -3.3376995 :EIG00006: -3.3368281 -1.9686162 -1.9683738 -1.9678299 -1.9678299 :EIG00011: -1.9677726 -1.9677726 -1.9676223 -1.9676024 -1.9668029 :EIG00016: -1.9667572 -1.7310789 -1.7144110 -0.7939504 -0.6958331 :EIG00021: -0.5448573 -0.5448573 -0.5184768 -0.5097974 -0.5097974 :EIG00026: -0.4254233 -0.2544638 -0.1729150 0.2470245 0.2824527 :EIG00031: 0.2865029 0.3042721 0.3042721 0.3375535 0.3375535 :EIG00036: 0.3430722 0.3923992 0.4131036 0.4131036 0.4140233 :EIG00041: 0.4140233 0.4899311 0.5276813 0.5291513 0.5557490 :EIG00046: 0.5557490 0.5701619 0.6799637 0.7542409 0.7542409 :EIG00051: 0.7581685 0.7835894 0.8344782 0.8349200 0.8365662 :EIG00056: 0.8484184 0.8484184 0.8573959 0.8573959 0.8592334 :EIG00061: 0.8624740 0.8671358 0.8671358 0.8745105 0.8830568 :EIG00066: 0.8830568 0.9005042 0.9363017 0.9634533 0.9931871 :EIG00071: 1.0109997 1.0595142 1.0801123 1.0869818 1.0869818 :EIG00076: 1.1078483 1.1078483 1.1831138 1.2508917 1.2508917 :EIG00081: 1.2674884 1.3574144 1.4378506 1.4617622 1.4617622 :EIG00086: 1.5264804 1.5313617 1.5703496 1.5762687 1.5762687 :EIG00091: 1.6789234 1.6789234 1.6922494 1.7607867 1.8687822 :EIG00096: 1.9084353 1.9084353 1.9482708 1.9675828 1.9675828 :EIG00101: 1.9687573 1.9910437 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421840 2.00000000 :BAN00039: 39 0.378324 0.439525 2.00000000 :BAN00040: 40 0.401640 0.441246 2.00000000 :BAN00041: 41 0.414023 0.458198 2.00000000 :BAN00042: 42 0.440493 0.494322 2.00000000 :BAN00043: 43 0.451291 0.527684 2.00000000 :BAN00044: 44 0.460403 0.546771 1.98158604 :BAN00045: 45 0.494375 0.557302 1.93404012 :BAN00046: 46 0.496425 0.557302 1.90553143 :BAN00047: 47 0.514595 0.657709 0.09555932 :BAN00048: 48 0.517820 0.681864 0.08326465 :BAN00049: 49 0.593388 0.754241 0.00000000 :BAN00050: 50 0.593855 0.754241 0.00000000 :BAN00051: 51 0.743763 0.835660 0.00000000 :BAN00052: 52 0.783589 0.836977 0.00000000 :BAN00053: 53 0.822405 0.842343 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.967850 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806782 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211848 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.510556 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828764848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243226405 Ry :2S 001: 2S -59.166835329 Ry :2PP001: 2P* -50.869106153 Ry :2P 001: 2P -49.951678579 Ry :3S 001: 3S -5.836325145 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.479 0.000 0.000 -582.479 :1S 002: 1S -860.072518678 Ry :2S 002: 2S -108.204903948 Ry :2PP002: 2P* -96.561463078 Ry :2P 002: 2P -93.874178171 Ry :3S 002: 3S -12.961789664 Ry :3PP002: 3P* -9.050748803 Ry :3P 002: 3P -8.681698650 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544965774 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.629 0.000 0.000 -765.629 :1S 004: 1S -2844.675442394 Ry :2S 004: 2S -451.659597094 Ry :2PP004: 2P* -425.873908435 Ry :2P 004: 2P -395.508554474 Ry :3S 004: 3S -95.664366503 Ry :3PP004: 3P* -84.798411223 Ry :3P 004: 3P -78.879921077 Ry :3DD004: 3D* -59.858095498 Ry :3D 004: 3D -58.591935254 Ry :4S 004: 4S -18.370194989 Ry :4PP004: 4P* -14.373384195 Ry :4P 004: 4P -13.115619466 Ry :4DD004: 4D* -6.567197793 Ry :4D 004: 4D -6.349082031 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865675 0.000000 14883.118959 14888.984634 :RTO002: 2 39.248613 0.000000 34991.568637 35030.817249 :RTO003: 3 15.200870 0.000000 304.050027 319.250897 :RTO004: 4 321.200397 0.000000 350518.820091 350840.020487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213431 :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= 12.4253139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264014 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213223 :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 = 0.0002335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001053 :DIS : CHARGE DISTANCE ( 0.0002462 for atom 2 spin 1) 0.0001502 :BIG check (qbig,qrms,qtot) 0.821D-04 0.126D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10836 DISTAN 0.0001646 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001678 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0194 Expected 0.3871 Next 0.2233 All 1.0064 :INFO : Bounds 0.187D-01 0.200D+00 0.448D+00 0.187D-01 :DIRM : MEMORY 8/8 RESCALE 3.442 RED 1.019 PRED 0.387 NEXT 0.223 :INFO : DMIXM and Projections 0.187D-01 0.223D+00 :DIRP : |BROYD|= 0.981D-03 |PRATT|= 0.411D-04 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.138D-03 ANGLE= 95.4 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213149 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.746 0.000 0.000 159.746 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 0.000 159.746 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 159.746000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.85580 *10**21 V / m**2 V20 TOT/SRF= 0.74114 -0.03474 V22 TOT/SRF= 0.00000 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 0.85580 0.00000 0.00000 0.85580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.83587 *10**21 V / m**2 V20 TOT/SRF= -1.58991 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 -1.83587 0.00000 0.00000 -1.83587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.07974 *10**21 V / m**2 V20 TOT/SRF= 0.93509 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90244E-01 :EFG004: EFG = 3.50828 *10**21 V / m**2 V20 TOT/SRF= 3.03826 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75414 0.00000 0.00000 -1.75414 0.00000 0.00000 0.00000 -1.75414 0.00000 0.00000 -1.75414 0.00000 0.00000 0.00000 3.50828 0.00000 0.00000 3.50828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.321 0.000 0.000 743.321 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 885.473 0.000 0.000 885.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654656E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214454E-02 :DEN : DENSITY INTEGRALS = -19163.455690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05149 -0.29114 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474672 -3.3474672 -3.3433635 -3.3433635 -3.3377127 :EIG00006: -3.3368412 -1.9686932 -1.9684509 -1.9679045 -1.9679045 :EIG00011: -1.9678472 -1.9678472 -1.9676997 -1.9676798 -1.9668762 :EIG00016: -1.9668305 -1.7310399 -1.7143721 -0.7939254 -0.6958097 :EIG00021: -0.5448226 -0.5448226 -0.5184446 -0.5097629 -0.5097629 :EIG00026: -0.4253970 -0.2544997 -0.1729507 0.2470296 0.2824272 :EIG00031: 0.2865246 0.3042953 0.3042953 0.3375304 0.3375304 :EIG00036: 0.3430541 0.3923601 0.4130719 0.4130719 0.4140431 :EIG00041: 0.4140431 0.4899158 0.5276479 0.5291393 0.5557242 :EIG00046: 0.5557242 0.5701276 0.6799561 0.7542225 0.7542225 :EIG00051: 0.7581798 0.7836153 0.8344515 0.8349752 0.8365574 :EIG00056: 0.8484716 0.8484716 0.8574434 0.8574434 0.8592828 :EIG00061: 0.8625093 0.8671876 0.8671876 0.8745601 0.8831125 :EIG00066: 0.8831125 0.9005294 0.9363394 0.9634780 0.9932122 :EIG00071: 1.0110311 1.0595085 1.0801220 1.0869789 1.0869789 :EIG00076: 1.1078597 1.1078597 1.1831229 1.2508901 1.2508901 :EIG00081: 1.2674959 1.3574081 1.4378378 1.4617579 1.4617579 :EIG00086: 1.5264546 1.5313678 1.5703255 1.5762577 1.5762577 :EIG00091: 1.6789297 1.6789297 1.6922153 1.7607855 1.8687768 :EIG00096: 1.9084255 1.9084255 1.9482812 1.9675774 1.9675774 :EIG00101: 1.9687579 1.9910562 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369591 0.421859 2.00000000 :BAN00039: 39 0.378321 0.439502 2.00000000 :BAN00040: 40 0.401660 0.441220 2.00000000 :BAN00041: 41 0.414043 0.458166 2.00000000 :BAN00042: 42 0.440466 0.494306 2.00000000 :BAN00043: 43 0.451273 0.527651 2.00000000 :BAN00044: 44 0.460387 0.546760 1.98157793 :BAN00045: 45 0.494345 0.557277 1.93406146 :BAN00046: 46 0.496401 0.557277 1.90551478 :BAN00047: 47 0.514568 0.657693 0.09556869 :BAN00048: 48 0.517796 0.681854 0.08327714 :BAN00049: 49 0.593359 0.754222 0.00000000 :BAN00050: 50 0.593826 0.754222 0.00000000 :BAN00051: 51 0.743749 0.835706 0.00000000 :BAN00052: 52 0.783615 0.837030 0.00000000 :BAN00053: 53 0.822440 0.842395 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1922 0.0261 2.1185 4.3053 0.0000 1.2952 1.2715 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.971129 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.805650 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.212095 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499085 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.509425 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830439027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243260282 Ry :2S 001: 2S -59.166859492 Ry :2PP001: 2P* -50.869131399 Ry :2P 001: 2P -49.951703727 Ry :3S 001: 3S -5.836347739 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.124 0.000 0.000 -583.124 :1S 002: 1S -860.072656175 Ry :2S 002: 2S -108.205027140 Ry :2PP002: 2P* -96.561589170 Ry :2P 002: 2P -93.874303877 Ry :3S 002: 3S -12.961868117 Ry :3PP002: 3P* -9.050826791 Ry :3P 002: 3P -8.681775753 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544956106 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.282 0.000 0.000 -764.282 :1S 004: 1S -2844.675317946 Ry :2S 004: 2S -451.659481070 Ry :2PP004: 2P* -425.873790544 Ry :2P 004: 2P -395.508437241 Ry :3S 004: 3S -95.664268104 Ry :3PP004: 3P* -84.798311919 Ry :3P 004: 3P -78.879822772 Ry :3DD004: 3D* -59.857994621 Ry :3D 004: 3D -58.591834716 Ry :4S 004: 4S -18.370121952 Ry :4PP004: 4P* -14.373312156 Ry :4P 004: 4P -13.115548869 Ry :4DD004: 4D* -6.567129974 Ry :4D 004: 4D -6.349014690 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865784 0.000000 14883.119145 14888.984929 :RTO002: 2 39.249354 0.000000 34991.570282 35030.819636 :RTO003: 3 15.200917 0.000000 304.050041 319.250958 :RTO004: 4 321.198613 0.000000 350518.816192 350840.014805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213149 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000398 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0002563 for atom 2 spin 1) 0.0001334 :BIG check (qbig,qrms,qtot) 0.854D-04 0.120D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10747 DISTAN 0.0001361 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001777 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.9500 Expected 0.2233 Next 0.2086 All 1.0414 :INFO : Bounds 0.180D-01 0.200D+00 0.479D+00 0.180D-01 :DIRM : MEMORY 8/8 RESCALE 3.369 RED 0.950 PRED 0.223 NEXT 0.209 :INFO : DMIXM and Projections 0.180D-01 0.209D+00 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.319D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.138D-03 ANGLE= 83.8 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.197 0.000 0.000 160.197 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.191 0.000 0.000 121.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.197 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.191000000 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 = 0.55084E+00 :EFG001: EFG = 0.85719 *10**21 V / m**2 V20 TOT/SRF= 0.74235 -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 -0.42860 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 0.85719 0.00000 0.00000 0.85719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.83691 *10**21 V / m**2 V20 TOT/SRF= -1.59081 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 -1.83691 0.00000 0.00000 -1.83691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.07978 *10**21 V / m**2 V20 TOT/SRF= 0.93512 -0.09369 V22 TOT/SRF= 0.00000 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 = 0.90245E-01 :EFG004: EFG = 3.50765 *10**21 V / m**2 V20 TOT/SRF= 3.03771 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75382 0.00000 0.00000 -1.75382 0.00000 0.00000 0.00000 -1.75382 0.00000 0.00000 -1.75382 0.00000 0.00000 0.00000 3.50765 0.00000 0.00000 3.50765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.450 0.000 0.000 743.450 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 885.408 0.000 0.000 885.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214493E-02 :DEN : DENSITY INTEGRALS = -19163.456052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05149 -0.29114 -0.76035 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474634 -3.3474634 -3.3433597 -3.3433597 -3.3377132 :EIG00006: -3.3368417 -1.9686944 -1.9684520 -1.9679053 -1.9679053 :EIG00011: -1.9678480 -1.9678480 -1.9677009 -1.9676810 -1.9668768 :EIG00016: -1.9668311 -1.7310386 -1.7143708 -0.7939252 -0.6958098 :EIG00021: -0.5448216 -0.5448216 -0.5184435 -0.5097620 -0.5097620 :EIG00026: -0.4253963 -0.2545012 -0.1729518 0.2470297 0.2824266 :EIG00031: 0.2865245 0.3042955 0.3042955 0.3375299 0.3375299 :EIG00036: 0.3430546 0.3923622 0.4130711 0.4130711 0.4140432 :EIG00041: 0.4140432 0.4899161 0.5276511 0.5291397 0.5557242 :EIG00046: 0.5557242 0.5701312 0.6799560 0.7542225 0.7542225 :EIG00051: 0.7581800 0.7836161 0.8344520 0.8349771 0.8365566 :EIG00056: 0.8484735 0.8484735 0.8574450 0.8574450 0.8592846 :EIG00061: 0.8625105 0.8671895 0.8671895 0.8745620 0.8831146 :EIG00066: 0.8831146 0.9005300 0.9363407 0.9634787 0.9932130 :EIG00071: 1.0110319 1.0595079 1.0801225 1.0869788 1.0869788 :EIG00076: 1.1078598 1.1078598 1.1831232 1.2508900 1.2508900 :EIG00081: 1.2674956 1.3574081 1.4378379 1.4617576 1.4617576 :EIG00086: 1.5264545 1.5313675 1.5703244 1.5762570 1.5762570 :EIG00091: 1.6789297 1.6789297 1.6922130 1.7607856 1.8687760 :EIG00096: 1.9084247 1.9084247 1.9482813 1.9675771 1.9675771 :EIG00101: 1.9687573 1.9910570 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369591 0.421859 2.00000000 :BAN00039: 39 0.378321 0.439503 2.00000000 :BAN00040: 40 0.401660 0.441220 2.00000000 :BAN00041: 41 0.414043 0.458168 2.00000000 :BAN00042: 42 0.440466 0.494307 2.00000000 :BAN00043: 43 0.451274 0.527654 2.00000000 :BAN00044: 44 0.460387 0.546760 1.98157848 :BAN00045: 45 0.494347 0.557277 1.93406197 :BAN00046: 46 0.496402 0.557277 1.90551704 :BAN00047: 47 0.514570 0.657694 0.09556723 :BAN00048: 48 0.517798 0.681854 0.08327527 :BAN00049: 49 0.593361 0.754223 0.00000000 :BAN00050: 50 0.593828 0.754223 0.00000000 :BAN00051: 51 0.743749 0.835707 0.00000000 :BAN00052: 52 0.783616 0.837032 0.00000000 :BAN00053: 53 0.822441 0.842397 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2952 1.2714 1.1719 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.969726 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.805581 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.212107 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.509283 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830409640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243257341 Ry :2S 001: 2S -59.166855674 Ry :2PP001: 2P* -50.869127645 Ry :2P 001: 2P -49.951699968 Ry :3S 001: 3S -5.836345194 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.211 0.000 0.000 -583.211 :1S 002: 1S -860.072658916 Ry :2S 002: 2S -108.205029595 Ry :2PP002: 2P* -96.561591706 Ry :2P 002: 2P -93.874306402 Ry :3S 002: 3S -12.961869036 Ry :3PP002: 3P* -9.050827704 Ry :3P 002: 3P -8.681776638 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544957429 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.222 0.000 0.000 -764.222 :1S 004: 1S -2844.675313387 Ry :2S 004: 2S -451.659476711 Ry :2PP004: 2P* -425.873786136 Ry :2P 004: 2P -395.508432850 Ry :3S 004: 3S -95.664264273 Ry :3PP004: 3P* -84.798308060 Ry :3P 004: 3P -78.879818946 Ry :3DD004: 3D* -59.857990712 Ry :3D 004: 3D -58.591830817 Ry :4S 004: 4S -18.370119106 Ry :4PP004: 4P* -14.373309353 Ry :4P 004: 4P -13.115546126 Ry :4DD004: 4D* -6.567127351 Ry :4D 004: 4D -6.349012087 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865789 0.000000 14883.119126 14888.984915 :RTO002: 2 39.249352 0.000000 34991.570360 35030.819712 :RTO003: 3 15.200922 0.000000 304.050043 319.250964 :RTO004: 4 321.198526 0.000000 350518.816024 350840.014551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0002560 for atom 2 spin 1) 0.0001376 :BIG check (qbig,qrms,qtot) 0.853D-04 0.124D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10732 DISTAN 0.0001333 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001781 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.9912 Expected 0.2086 Next 0.7979 All 1.0010 :INFO : Bounds 0.180D-01 0.200D+00 0.125D+00 0.180D-01 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 0.991 PRED 0.209 NEXT 0.798 :INFO : DMIXM and Projections 0.180D-01 0.798D+00 :DIRP : |BROYD|= 0.575D-03 |PRATT|= 0.324D-04 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.257D-02 |PRATT|= 0.138D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213222 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.239 0.000 0.000 160.239 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.186 0.000 0.000 121.186 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.239 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.186 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.239000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.186000000 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 = 0.55088E+00 :EFG001: EFG = 0.88094 *10**21 V / m**2 V20 TOT/SRF= 0.76292 -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 -0.44047 0.00000 0.00000 -0.44047 0.00000 0.00000 0.00000 -0.44047 0.00000 0.00000 -0.44047 0.00000 0.00000 0.00000 0.88094 0.00000 0.00000 0.88094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82876 *10**21 V / m**2 V20 TOT/SRF= -1.58376 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91438 0.00000 0.00000 0.91438 0.00000 0.00000 0.00000 0.91438 0.00000 0.00000 0.91438 0.00000 0.00000 0.00000 -1.82876 0.00000 0.00000 -1.82876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08009 *10**21 V / m**2 V20 TOT/SRF= 0.93539 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90226E-01 :EFG004: EFG = 3.51004 *10**21 V / m**2 V20 TOT/SRF= 3.03978 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 3.51004 0.00000 0.00000 3.51004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.596 0.000 0.000 742.596 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.726 0.000 0.000 886.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654728E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214537E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214537E-02 :DEN : DENSITY INTEGRALS = -19163.451293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05142 -0.29103 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63484 v5,v5c,v5x 0.33453 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474442 -3.3474442 -3.3433406 -3.3433406 -3.3377940 :EIG00006: -3.3369227 -1.9686112 -1.9683688 -1.9678220 -1.9678220 :EIG00011: -1.9677647 -1.9677647 -1.9676173 -1.9675973 -1.9667939 :EIG00016: -1.9667482 -1.7310734 -1.7144054 -0.7939525 -0.6958380 :EIG00021: -0.5448533 -0.5448533 -0.5184724 -0.5097932 -0.5097932 :EIG00026: -0.4254222 -0.2544699 -0.1729223 0.2470225 0.2824376 :EIG00031: 0.2864985 0.3042695 0.3042695 0.3375264 0.3375264 :EIG00036: 0.3430725 0.3924062 0.4130826 0.4130826 0.4140156 :EIG00041: 0.4140156 0.4898749 0.5276862 0.5291073 0.5557154 :EIG00046: 0.5557154 0.5701702 0.6799587 0.7542164 0.7542164 :EIG00051: 0.7581563 0.7835867 0.8344757 0.8349257 0.8365607 :EIG00056: 0.8484239 0.8484239 0.8574000 0.8574000 0.8592387 :EIG00061: 0.8624754 0.8671410 0.8671410 0.8745149 0.8830622 :EIG00066: 0.8830622 0.9005058 0.9362995 0.9634541 0.9931805 :EIG00071: 1.0110023 1.0595023 1.0801096 1.0869828 1.0869828 :EIG00076: 1.1078471 1.1078471 1.1831091 1.2508875 1.2508875 :EIG00081: 1.2674776 1.3574138 1.4378471 1.4617608 1.4617608 :EIG00086: 1.5264766 1.5313570 1.5703434 1.5762610 1.5762610 :EIG00091: 1.6789190 1.6789190 1.6922358 1.7607802 1.8687735 :EIG00096: 1.9084280 1.9084280 1.9482630 1.9675783 1.9675783 :EIG00101: 1.9687524 1.9910451 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369601 0.421835 2.00000000 :BAN00039: 39 0.378321 0.439490 2.00000000 :BAN00040: 40 0.401635 0.441211 2.00000000 :BAN00041: 41 0.414016 0.458185 2.00000000 :BAN00042: 42 0.440466 0.494264 2.00000000 :BAN00043: 43 0.451263 0.527689 2.00000000 :BAN00044: 44 0.460396 0.546733 1.98161489 :BAN00045: 45 0.494362 0.557269 1.93406768 :BAN00046: 46 0.496395 0.557269 1.90560405 :BAN00047: 47 0.514595 0.657691 0.09551497 :BAN00048: 48 0.517795 0.681859 0.08318173 :BAN00049: 49 0.593369 0.754216 0.00000000 :BAN00050: 50 0.593836 0.754216 0.00000000 :BAN00051: 51 0.743740 0.835663 0.00000000 :BAN00052: 52 0.783587 0.836982 0.00000000 :BAN00053: 53 0.822405 0.842348 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1923 0.0261 2.1185 4.3053 0.0000 1.2954 1.2711 1.1717 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3958 6.1200 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.939208 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.805606 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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211862 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499121 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.510024 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829568338 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1327205585 = 26.1699447829 sum_i Sigma_oo(i)*n(i)/2= 81.8948786421 *n/2= 81.8986750244 :EORB -0.700582445992 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243292789 Ry :2S 001: 2S -59.166895698 Ry :2PP001: 2P* -50.869167564 Ry :2P 001: 2P -49.951739887 Ry :3S 001: 3S -5.836361927 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.805 0.000 0.000 -582.805 :1S 002: 1S -860.072494548 Ry :2S 002: 2S -108.204884420 Ry :2PP002: 2P* -96.561442716 Ry :2P 002: 2P -93.874157921 Ry :3S 002: 3S -12.961781483 Ry :3PP002: 3P* -9.050740780 Ry :3P 002: 3P -8.681690848 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544983512 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.351 0.000 0.000 -765.351 :1S 004: 1S -2844.675462212 Ry :2S 004: 2S -451.659611128 Ry :2PP004: 2P* -425.873923691 Ry :2P 004: 2P -395.508569296 Ry :3S 004: 3S -95.664370493 Ry :3PP004: 3P* -84.798415703 Ry :3P 004: 3P -78.879925077 Ry :3DD004: 3D* -59.858100804 Ry :3D 004: 3D -58.591940386 Ry :4S 004: 4S -18.370190938 Ry :4PP004: 4P* -14.373379988 Ry :4P 004: 4P -13.115614972 Ry :4DD004: 4D* -6.567192912 Ry :4D 004: 4D -6.349077068 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865695 0.000000 14883.119386 14888.985081 :RTO002: 2 39.248545 0.000000 34991.568344 35030.816888 :RTO003: 3 15.200908 0.000000 304.050044 319.250952 :RTO004: 4 321.199924 0.000000 350518.822218 350840.022142 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213222 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965575 :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 = 0.0002093 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0002094 for atom 1 spin 1) 0.0001350 :BIG check (qbig,qrms,qtot) 0.698D-04 0.110D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10721 DISTAN 0.0001157 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001383 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.8235 Expected 0.7979 Next 0.9846 All 0.7818 :INFO : Bounds 0.230D-01 0.200D+00 0.102D+00 0.230D-01 :DIRM : MEMORY 8/8 RESCALE 3.498 RED 0.823 PRED 0.798 NEXT 0.985 :INFO : DMIXM and Projections 0.230D-01 0.985D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.361D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.138D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430766 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213230 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.791 0.000 0.000 159.791 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 0.000 159.791 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 159.791000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.88229 *10**21 V / m**2 V20 TOT/SRF= 0.76409 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44115 0.00000 0.00000 -0.44115 0.00000 0.00000 0.00000 -0.44115 0.00000 0.00000 -0.44115 0.00000 0.00000 0.00000 0.88229 0.00000 0.00000 0.88229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82894 *10**21 V / m**2 V20 TOT/SRF= -1.58391 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91447 0.00000 0.00000 0.91447 0.00000 0.00000 0.00000 0.91447 0.00000 0.00000 0.91447 0.00000 0.00000 0.00000 -1.82894 0.00000 0.00000 -1.82894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08031 *10**21 V / m**2 V20 TOT/SRF= 0.93558 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 1.08031 0.00000 0.00000 1.08031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90227E-01 :EFG004: EFG = 3.51088 *10**21 V / m**2 V20 TOT/SRF= 3.04051 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75544 0.00000 0.00000 -1.75544 0.00000 0.00000 0.00000 -1.75544 0.00000 0.00000 -1.75544 0.00000 0.00000 0.00000 3.51088 0.00000 0.00000 3.51088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.546 0.000 0.000 742.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.604 0.000 0.000 886.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654697E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214555E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214555E-02 :DEN : DENSITY INTEGRALS = -19163.451469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83430 v5,v5c,v5x -1.05142 -0.29103 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474453 -3.3474453 -3.3433417 -3.3433417 -3.3378026 :EIG00006: -3.3369312 -1.9686143 -1.9683719 -1.9678251 -1.9678251 :EIG00011: -1.9677678 -1.9677678 -1.9676203 -1.9676004 -1.9667970 :EIG00016: -1.9667513 -1.7310708 -1.7144028 -0.7939504 -0.6958356 :EIG00021: -0.5448507 -0.5448507 -0.5184707 -0.5097906 -0.5097906 :EIG00026: -0.4254204 -0.2544714 -0.1729237 0.2470235 0.2824351 :EIG00031: 0.2865005 0.3042716 0.3042716 0.3375234 0.3375234 :EIG00036: 0.3430721 0.3924054 0.4130799 0.4130799 0.4140174 :EIG00041: 0.4140174 0.4898690 0.5276854 0.5291027 0.5557115 :EIG00046: 0.5557115 0.5701701 0.6799583 0.7542142 0.7542142 :EIG00051: 0.7581562 0.7835881 0.8344746 0.8349293 0.8365602 :EIG00056: 0.8484276 0.8484276 0.8574029 0.8574029 0.8592420 :EIG00061: 0.8624774 0.8671442 0.8671442 0.8745179 0.8830660 :EIG00066: 0.8830660 0.9005078 0.9363016 0.9634557 0.9931814 :EIG00071: 1.0110046 1.0595014 1.0801100 1.0869830 1.0869830 :EIG00076: 1.1078480 1.1078480 1.1831094 1.2508876 1.2508876 :EIG00081: 1.2674776 1.3574135 1.4378461 1.4617610 1.4617610 :EIG00086: 1.5264756 1.5313572 1.5703421 1.5762601 1.5762601 :EIG00091: 1.6789198 1.6789198 1.6922332 1.7607796 1.8687727 :EIG00096: 1.9084271 1.9084271 1.9482630 1.9675783 1.9675783 :EIG00101: 1.9687525 1.9910464 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421837 2.00000000 :BAN00039: 39 0.378322 0.439486 2.00000000 :BAN00040: 40 0.401637 0.441207 2.00000000 :BAN00041: 41 0.414017 0.458183 2.00000000 :BAN00042: 42 0.440462 0.494258 2.00000000 :BAN00043: 43 0.451260 0.527688 2.00000000 :BAN00044: 44 0.460395 0.546729 1.98161931 :BAN00045: 45 0.494360 0.557265 1.93407433 :BAN00046: 46 0.496392 0.557265 1.90561620 :BAN00047: 47 0.514594 0.657689 0.09551351 :BAN00048: 48 0.517792 0.681858 0.08317665 :BAN00049: 49 0.593367 0.754214 0.00000000 :BAN00050: 50 0.593833 0.754214 0.00000000 :BAN00051: 51 0.743738 0.835666 0.00000000 :BAN00052: 52 0.783588 0.836986 0.00000000 :BAN00053: 53 0.822407 0.842352 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1917 0.0261 2.1186 4.3053 0.0000 1.2968 1.2698 1.1689 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1193 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.750694 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827488 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.802725 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211604 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499185 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505782 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829172552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243295640 Ry :2S 001: 2S -59.166898255 Ry :2PP001: 2P* -50.869170139 Ry :2P 001: 2P -49.951742461 Ry :3S 001: 3S -5.836365493 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.765 0.000 0.000 -582.765 :1S 002: 1S -860.072501557 Ry :2S 002: 2S -108.204890767 Ry :2PP002: 2P* -96.561449222 Ry :2P 002: 2P -93.874164406 Ry :3S 002: 3S -12.961784742 Ry :3PP002: 3P* -9.050744005 Ry :3P 002: 3P -8.681694009 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544980730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.239 0.000 0.000 -765.239 :1S 004: 1S -2844.675454967 Ry :2S 004: 2S -451.659604266 Ry :2PP004: 2P* -425.873916741 Ry :2P 004: 2P -395.508562376 Ry :3S 004: 3S -95.664364506 Ry :3PP004: 3P* -84.798409670 Ry :3P 004: 3P -78.879919096 Ry :3DD004: 3D* -59.858094691 Ry :3D 004: 3D -58.591934289 Ry :4S 004: 4S -18.370186354 Ry :4PP004: 4P* -14.373375462 Ry :4P 004: 4P -13.115610527 Ry :4DD004: 4D* -6.567188626 Ry :4D 004: 4D -6.349072809 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866511 0.000000 14883.119375 14888.985887 :RTO002: 2 39.248332 0.000000 34991.568433 35030.816765 :RTO003: 3 15.200915 0.000000 304.050044 319.250959 :RTO004: 4 321.200319 0.000000 350518.822123 350840.022442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213855 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430766 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213230 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001003 :DIS : CHARGE DISTANCE ( 0.0004983 for atom 1 spin 1) 0.0002482 :BIG check (qbig,qrms,qtot) 0.166D-03 0.216D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10711 DISTAN 0.0001280 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002669 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.5732 Expected 0.9846 Next 0.5049 All 1.8832 :INFO : Bounds 0.122D-01 0.200D+00 0.198D+00 0.122D-01 :DIRM : MEMORY 8/8 RESCALE 3.597 RED 1.573 PRED 0.985 NEXT 0.505 :INFO : DMIXM and Projections 0.122D-01 0.505D+00 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.218D-04 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.755D-03 |PRATT|= 0.138D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.781 0.000 0.000 159.781 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 0.000 159.781 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 159.781000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.87424 *10**21 V / m**2 V20 TOT/SRF= 0.75711 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43712 0.00000 0.00000 -0.43712 0.00000 0.00000 0.00000 -0.43712 0.00000 0.00000 -0.43712 0.00000 0.00000 0.00000 0.87424 0.00000 0.00000 0.87424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83135 *10**21 V / m**2 V20 TOT/SRF= -1.58599 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91567 0.00000 0.00000 0.91567 0.00000 0.00000 0.00000 0.91567 0.00000 0.00000 0.91567 0.00000 0.00000 0.00000 -1.83135 0.00000 0.00000 -1.83135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07996 *10**21 V / m**2 V20 TOT/SRF= 0.93528 -0.09371 V22 TOT/SRF= 0.00000 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 1.07996 0.00000 0.00000 1.07996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90226E-01 :EFG004: EFG = 3.50945 *10**21 V / m**2 V20 TOT/SRF= 3.03927 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75473 0.00000 0.00000 -1.75473 0.00000 0.00000 0.00000 -1.75473 0.00000 0.00000 -1.75473 0.00000 0.00000 0.00000 3.50945 0.00000 0.00000 3.50945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.702 0.000 0.000 742.702 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 886.594 0.000 0.000 886.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654732E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214521E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214521E-02 :DEN : DENSITY INTEGRALS = -19163.450860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05143 -0.29105 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474605 -3.3474605 -3.3433570 -3.3433570 -3.3377807 :EIG00006: -3.3369093 -1.9686233 -1.9683810 -1.9678339 -1.9678339 :EIG00011: -1.9677766 -1.9677766 -1.9676295 -1.9676095 -1.9668057 :EIG00016: -1.9667600 -1.7310721 -1.7144042 -0.7939506 -0.6958357 :EIG00021: -0.5448523 -0.5448523 -0.5184710 -0.5097923 -0.5097923 :EIG00026: -0.4254206 -0.2544735 -0.1729264 0.2470210 0.2824360 :EIG00031: 0.2865002 0.3042713 0.3042713 0.3375267 0.3375267 :EIG00036: 0.3430659 0.3923908 0.4130810 0.4130810 0.4140177 :EIG00041: 0.4140177 0.4898812 0.5276684 0.5291116 0.5557155 :EIG00046: 0.5557155 0.5701516 0.6799572 0.7542156 0.7542156 :EIG00051: 0.7581579 0.7835888 0.8344671 0.8349285 0.8365604 :EIG00056: 0.8484263 0.8484263 0.8574025 0.8574025 0.8592409 :EIG00061: 0.8624774 0.8671436 0.8671436 0.8745174 0.8830648 :EIG00066: 0.8830648 0.9005063 0.9363023 0.9634549 0.9931839 :EIG00071: 1.0110033 1.0595032 1.0801105 1.0869810 1.0869810 :EIG00076: 1.1078477 1.1078477 1.1831097 1.2508867 1.2508867 :EIG00081: 1.2674801 1.3574117 1.4378451 1.4617591 1.4617591 :EIG00086: 1.5264724 1.5313574 1.5703428 1.5762609 1.5762609 :EIG00091: 1.6789189 1.6789189 1.6922347 1.7607799 1.8687750 :EIG00096: 1.9084283 1.9084283 1.9482646 1.9675772 1.9675772 :EIG00101: 1.9687526 1.9910436 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421836 2.00000000 :BAN00039: 39 0.378318 0.439490 2.00000000 :BAN00040: 40 0.401637 0.441212 2.00000000 :BAN00041: 41 0.414018 0.458176 2.00000000 :BAN00042: 42 0.440464 0.494271 2.00000000 :BAN00043: 43 0.451262 0.527671 2.00000000 :BAN00044: 44 0.460393 0.546737 1.98160722 :BAN00045: 45 0.494352 0.557269 1.93406858 :BAN00046: 46 0.496392 0.557269 1.90558415 :BAN00047: 47 0.514584 0.657688 0.09553278 :BAN00048: 48 0.517791 0.681856 0.08320728 :BAN00049: 49 0.593360 0.754216 0.00000000 :BAN00050: 50 0.593827 0.754216 0.00000000 :BAN00051: 51 0.743739 0.835665 0.00000000 :BAN00052: 52 0.783589 0.836985 0.00000000 :BAN00053: 53 0.822406 0.842351 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1917 0.0261 2.1186 4.3053 0.0000 1.2967 1.2700 1.1690 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1193 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.762267 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.802543 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211649 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499189 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505655 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829432785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243304248 Ry :2S 001: 2S -59.166908208 Ry :2PP001: 2P* -50.869180063 Ry :2P 001: 2P -49.951752386 Ry :3S 001: 3S -5.836368805 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.858 0.000 0.000 -582.858 :1S 002: 1S -860.072514032 Ry :2S 002: 2S -108.204901763 Ry :2PP002: 2P* -96.561460433 Ry :2P 002: 2P -93.874175588 Ry :3S 002: 3S -12.961794036 Ry :3PP002: 3P* -9.050753265 Ry :3P 002: 3P -8.681703234 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544979534 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.238 0.000 0.000 -765.238 :1S 004: 1S -2844.675447721 Ry :2S 004: 2S -451.659598562 Ry :2PP004: 2P* -425.873910708 Ry :2P 004: 2P -395.508556460 Ry :3S 004: 3S -95.664361604 Ry :3PP004: 3P* -84.798406629 Ry :3P 004: 3P -78.879916195 Ry :3DD004: 3D* -59.858091414 Ry :3D 004: 3D -58.591931063 Ry :4S 004: 4S -18.370186129 Ry :4PP004: 4P* -14.373375304 Ry :4P 004: 4P -13.115610481 Ry :4DD004: 4D* -6.567188759 Ry :4D 004: 4D -6.349072977 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866470 0.000000 14883.119529 14888.985999 :RTO002: 2 39.248474 0.000000 34991.568545 35030.817020 :RTO003: 3 15.200911 0.000000 304.050042 319.250953 :RTO004: 4 321.200334 0.000000 350518.821468 350840.021802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267379 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213837 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000556 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0005080 for atom 1 spin 1) 0.0002557 :BIG check (qbig,qrms,qtot) 0.169D-03 0.223D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10729 DISTAN 0.0001267 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002455 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.9555 Expected 0.5049 Next 0.5473 All 0.9218 :INFO : Bounds 0.132D-01 0.200D+00 0.183D+00 0.132D-01 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 0.955 PRED 0.505 NEXT 0.547 :INFO : DMIXM and Projections 0.132D-01 0.547D+00 :DIRP : |BROYD|= 0.273D-04 |PRATT|= 0.240D-04 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.498D-04 |PRATT|= 0.138D-03 ANGLE= 98.8 DEGREES MSEC1 MIXING SCHEME WITH 0.013 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.844 0.000 0.000 159.844 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 0.000 159.844 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 159.844000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.87458 *10**21 V / m**2 V20 TOT/SRF= 0.75741 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43729 0.00000 0.00000 -0.43729 0.00000 0.00000 0.00000 -0.43729 0.00000 0.00000 -0.43729 0.00000 0.00000 0.00000 0.87458 0.00000 0.00000 0.87458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83148 *10**21 V / m**2 V20 TOT/SRF= -1.58611 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91574 0.00000 0.00000 0.91574 0.00000 0.00000 0.00000 0.91574 0.00000 0.00000 0.91574 0.00000 0.00000 0.00000 -1.83148 0.00000 0.00000 -1.83148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08001 *10**21 V / m**2 V20 TOT/SRF= 0.93531 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90226E-01 :EFG004: EFG = 3.50954 *10**21 V / m**2 V20 TOT/SRF= 3.03935 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75477 0.00000 0.00000 -1.75477 0.00000 0.00000 0.00000 -1.75477 0.00000 0.00000 -1.75477 0.00000 0.00000 0.00000 3.50954 0.00000 0.00000 3.50954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.692 0.000 0.000 742.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.574 0.000 0.000 886.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214528E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214528E-02 :DEN : DENSITY INTEGRALS = -19163.450853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83430 v5,v5c,v5x -1.05143 -0.29105 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474602 -3.3474602 -3.3433567 -3.3433567 -3.3377819 :EIG00006: -3.3369105 -1.9686242 -1.9683818 -1.9678348 -1.9678348 :EIG00011: -1.9677775 -1.9677775 -1.9676303 -1.9676104 -1.9668065 :EIG00016: -1.9667608 -1.7310718 -1.7144039 -0.7939506 -0.6958358 :EIG00021: -0.5448520 -0.5448520 -0.5184708 -0.5097920 -0.5097920 :EIG00026: -0.4254205 -0.2544738 -0.1729267 0.2470209 0.2824357 :EIG00031: 0.2865001 0.3042713 0.3042713 0.3375263 0.3375263 :EIG00036: 0.3430660 0.3923911 0.4130807 0.4130807 0.4140177 :EIG00041: 0.4140177 0.4898805 0.5276688 0.5291110 0.5557151 :EIG00046: 0.5557151 0.5701521 0.6799570 0.7542153 0.7542153 :EIG00051: 0.7581578 0.7835889 0.8344671 0.8349289 0.8365602 :EIG00056: 0.8484268 0.8484268 0.8574028 0.8574028 0.8592413 :EIG00061: 0.8624776 0.8671441 0.8671441 0.8745177 0.8830653 :EIG00066: 0.8830653 0.9005064 0.9363026 0.9634550 0.9931839 :EIG00071: 1.0110035 1.0595031 1.0801104 1.0869810 1.0869810 :EIG00076: 1.1078477 1.1078477 1.1831097 1.2508866 1.2508866 :EIG00081: 1.2674800 1.3574117 1.4378449 1.4617591 1.4617591 :EIG00086: 1.5264723 1.5313572 1.5703426 1.5762608 1.5762608 :EIG00091: 1.6789188 1.6789188 1.6922344 1.7607798 1.8687748 :EIG00096: 1.9084282 1.9084282 1.9482645 1.9675771 1.9675771 :EIG00101: 1.9687525 1.9910438 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369597 0.421836 2.00000000 :BAN00039: 39 0.378318 0.439489 2.00000000 :BAN00040: 40 0.401637 0.441212 2.00000000 :BAN00041: 41 0.414018 0.458176 2.00000000 :BAN00042: 42 0.440463 0.494270 2.00000000 :BAN00043: 43 0.451262 0.527671 2.00000000 :BAN00044: 44 0.460393 0.546736 1.98160770 :BAN00045: 45 0.494352 0.557269 1.93406875 :BAN00046: 46 0.496392 0.557269 1.90558543 :BAN00047: 47 0.514584 0.657688 0.09553201 :BAN00048: 48 0.517791 0.681856 0.08320610 :BAN00049: 49 0.593360 0.754215 0.00000000 :BAN00050: 50 0.593827 0.754215 0.00000000 :BAN00051: 51 0.743739 0.835666 0.00000000 :BAN00052: 52 0.783589 0.836985 0.00000000 :BAN00053: 53 0.822407 0.842351 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1917 0.0261 2.1186 4.3053 0.0000 1.2967 1.2700 1.1690 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1193 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.761801 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.802549 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211647 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505634 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829455602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243304844 Ry :2S 001: 2S -59.166908619 Ry :2PP001: 2P* -50.869180499 Ry :2P 001: 2P -49.951752819 Ry :3S 001: 3S -5.836369026 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.852 0.000 0.000 -582.852 :1S 002: 1S -860.072515558 Ry :2S 002: 2S -108.204903157 Ry :2PP002: 2P* -96.561461856 Ry :2P 002: 2P -93.874177007 Ry :3S 002: 3S -12.961794913 Ry :3PP002: 3P* -9.050754135 Ry :3P 002: 3P -8.681704093 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544979809 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.219 0.000 0.000 -765.219 :1S 004: 1S -2844.675446843 Ry :2S 004: 2S -451.659597692 Ry :2PP004: 2P* -425.873909835 Ry :2P 004: 2P -395.508555588 Ry :3S 004: 3S -95.664360787 Ry :3PP004: 3P* -84.798405809 Ry :3P 004: 3P -78.879915379 Ry :3DD004: 3D* -59.858090588 Ry :3D 004: 3D -58.591930238 Ry :4S 004: 4S -18.370185485 Ry :4PP004: 4P* -14.373374669 Ry :4P 004: 4P -13.115609859 Ry :4DD004: 4D* -6.567188162 Ry :4D 004: 4D -6.349072384 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866469 0.000000 14883.119534 14888.986003 :RTO002: 2 39.248481 0.000000 34991.568564 35030.817045 :RTO003: 3 15.200912 0.000000 304.050042 319.250955 :RTO004: 4 321.200312 0.000000 350518.821471 350840.021783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000562 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001005 :DIS : CHARGE DISTANCE ( 0.0005078 for atom 1 spin 1) 0.0002555 :BIG check (qbig,qrms,qtot) 0.169D-03 0.223D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10726 DISTAN 0.0001262 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002461 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9992 Expected 0.5473 Next 0.3655 All 1.0022 :INFO : Bounds 0.132D-01 0.200D+00 0.274D+00 0.132D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 0.999 PRED 0.547 NEXT 0.366 :INFO : DMIXM and Projections 0.132D-01 0.366D+00 :DIRP : |BROYD|= 0.234D-02 |PRATT|= 0.246D-04 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.522D-02 |PRATT|= 0.139D-03 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.013 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213316 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.840 0.000 0.000 159.840 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 0.000 159.840 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 159.840000000 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 -------- --------- :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 = 0.55092E+00 :EFG001: EFG = 0.90353 *10**21 V / m**2 V20 TOT/SRF= 0.78248 -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 -0.45176 0.00000 0.00000 -0.45176 0.00000 0.00000 0.00000 -0.45176 0.00000 0.00000 -0.45176 0.00000 0.00000 0.00000 0.90353 0.00000 0.00000 0.90353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83273 *10**21 V / m**2 V20 TOT/SRF= -1.58719 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91637 0.00000 0.00000 0.91637 0.00000 0.00000 0.00000 0.91637 0.00000 0.00000 0.91637 0.00000 0.00000 0.00000 -1.83273 0.00000 0.00000 -1.83273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08474 *10**21 V / m**2 V20 TOT/SRF= 0.93941 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54237 0.00000 0.00000 -0.54237 0.00000 0.00000 0.00000 -0.54237 0.00000 0.00000 -0.54237 0.00000 0.00000 0.00000 1.08474 0.00000 0.00000 1.08474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90210E-01 :EFG004: EFG = 3.52669 *10**21 V / m**2 V20 TOT/SRF= 3.05421 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76335 0.00000 0.00000 -1.76335 0.00000 0.00000 0.00000 -1.76335 0.00000 0.00000 -1.76335 0.00000 0.00000 0.00000 3.52669 0.00000 0.00000 3.52669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 885.580 0.000 0.000 885.580 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214907E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214907E-02 :DEN : DENSITY INTEGRALS = -19163.450020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05134 -0.29093 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473728 -3.3473728 -3.3432691 -3.3432691 -3.3378450 :EIG00006: -3.3369737 -1.9686632 -1.9684208 -1.9678744 -1.9678744 :EIG00011: -1.9678171 -1.9678171 -1.9676685 -1.9676486 -1.9668469 :EIG00016: -1.9668012 -1.7310774 -1.7144090 -0.7939724 -0.6958605 :EIG00021: -0.5448587 -0.5448587 -0.5184831 -0.5097977 -0.5097977 :EIG00026: -0.4254339 -0.2544648 -0.1729273 0.2470151 0.2824299 :EIG00031: 0.2864747 0.3042523 0.3042523 0.3375272 0.3375272 :EIG00036: 0.3430976 0.3924846 0.4130888 0.4130888 0.4139997 :EIG00041: 0.4139997 0.4898502 0.5277638 0.5290813 0.5557216 :EIG00046: 0.5557216 0.5702611 0.6799463 0.7542084 0.7542084 :EIG00051: 0.7581445 0.7835776 0.8345061 0.8349289 0.8365561 :EIG00056: 0.8484304 0.8484304 0.8573989 0.8573989 0.8592430 :EIG00061: 0.8624708 0.8671432 0.8671432 0.8745123 0.8830706 :EIG00066: 0.8830706 0.9004959 0.9363026 0.9634435 0.9931704 :EIG00071: 1.0109944 1.0595026 1.0800907 1.0869858 1.0869858 :EIG00076: 1.1078434 1.1078434 1.1830945 1.2508789 1.2508789 :EIG00081: 1.2674629 1.3574157 1.4378344 1.4617599 1.4617599 :EIG00086: 1.5264977 1.5313342 1.5703464 1.5762674 1.5762674 :EIG00091: 1.6789054 1.6789054 1.6922413 1.7607732 1.8687667 :EIG00096: 1.9084258 1.9084258 1.9482468 1.9675714 1.9675714 :EIG00101: 1.9687436 1.9910522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369609 0.421817 2.00000000 :BAN00039: 39 0.378328 0.439494 2.00000000 :BAN00040: 40 0.401619 0.441220 2.00000000 :BAN00041: 41 0.414000 0.458235 2.00000000 :BAN00042: 42 0.440484 0.494239 2.00000000 :BAN00043: 43 0.451261 0.527766 2.00000000 :BAN00044: 44 0.460391 0.546707 1.98166378 :BAN00045: 45 0.494381 0.557275 1.93405017 :BAN00046: 46 0.496416 0.557275 1.90573309 :BAN00047: 47 0.514640 0.657689 0.09545382 :BAN00048: 48 0.517818 0.681852 0.08309915 :BAN00049: 49 0.593412 0.754208 0.00000000 :BAN00050: 50 0.593878 0.754208 0.00000000 :BAN00051: 51 0.743732 0.835664 0.00000000 :BAN00052: 52 0.783578 0.836987 0.00000000 :BAN00053: 53 0.822403 0.842351 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63272 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1186 4.3053 0.0000 1.2970 1.2694 1.1686 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1191 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.715923 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603910.0174 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5911 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.805966 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211201 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499179 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.504444 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829788238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243271479 Ry :2S 001: 2S -59.166865350 Ry :2PP001: 2P* -50.869138424 Ry :2P 001: 2P -49.951710626 Ry :3S 001: 3S -5.836331421 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.000 0.000 0.000 -581.000 :1S 002: 1S -860.072601347 Ry :2S 002: 2S -108.204981584 Ry :2PP002: 2P* -96.561542057 Ry :2P 002: 2P -93.874256969 Ry :3S 002: 3S -12.961837151 Ry :3PP002: 3P* -9.050795867 Ry :3P 002: 3P -8.681745013 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545010816 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.209 0.000 0.000 -764.209 :1S 004: 1S -2844.675436926 Ry :2S 004: 2S -451.659585599 Ry :2PP004: 2P* -425.873898118 Ry :2P 004: 2P -395.508543729 Ry :3S 004: 3S -95.664347048 Ry :3PP004: 3P* -84.798392122 Ry :3P 004: 3P -78.879901705 Ry :3DD004: 3D* -59.858076948 Ry :3D 004: 3D -58.591916590 Ry :4S 004: 4S -18.370176700 Ry :4PP004: 4P* -14.373366221 Ry :4P 004: 4P -13.115601842 Ry :4DD004: 4D* -6.567181099 Ry :4D 004: 4D -6.349065474 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866305 0.000000 14883.119380 14888.985685 :RTO002: 2 39.248660 0.000000 34991.569657 35030.818317 :RTO003: 3 15.200945 0.000000 304.050050 319.250995 :RTO004: 4 321.199561 0.000000 350518.823826 350840.023388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4176412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214294 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213316 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965982 :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 = 0.0004062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000965 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000640 :DIS : CHARGE DISTANCE ( 0.0007026 for atom 1 spin 1) 0.0003173 :BIG check (qbig,qrms,qtot) 0.234D-03 0.290D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10527 DISTAN 0.0001938 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003424 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 1.4652 Expected 0.3655 Next 0.2647 All 1.3961 :INFO : Bounds 0.947D-02 0.200D+00 0.378D+00 0.947D-02 :DIRM : MEMORY 8/8 RESCALE 3.914 RED 1.465 PRED 0.366 NEXT 0.265 :INFO : DMIXM and Projections 0.947D-02 0.265D+00 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.278D-04 ANGLE= 117.7 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.139D-03 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.009 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213317 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.781 0.000 0.000 158.781 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 0.000 158.781 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 158.781000000 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 -------- --------- :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 = 0.55093E+00 :EFG001: EFG = 0.90418 *10**21 V / m**2 V20 TOT/SRF= 0.78304 -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 -0.45209 0.00000 0.00000 -0.45209 0.00000 0.00000 0.00000 -0.45209 0.00000 0.00000 -0.45209 0.00000 0.00000 0.00000 0.90418 0.00000 0.00000 0.90418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83196 *10**21 V / m**2 V20 TOT/SRF= -1.58653 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91598 0.00000 0.00000 0.91598 0.00000 0.00000 0.00000 0.91598 0.00000 0.00000 0.91598 0.00000 0.00000 0.00000 -1.83196 0.00000 0.00000 -1.83196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08481 *10**21 V / m**2 V20 TOT/SRF= 0.93947 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54241 0.00000 0.00000 -0.54241 0.00000 0.00000 0.00000 -0.54241 0.00000 0.00000 -0.54241 0.00000 0.00000 0.00000 1.08481 0.00000 0.00000 1.08481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90210E-01 :EFG004: EFG = 3.52730 *10**21 V / m**2 V20 TOT/SRF= 3.05473 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76365 0.00000 0.00000 -1.76365 0.00000 0.00000 0.00000 -1.76365 0.00000 0.00000 -1.76365 0.00000 0.00000 0.00000 3.52730 0.00000 0.00000 3.52730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.671 0.000 0.000 739.671 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 885.604 0.000 0.000 885.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557838E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214896E-02 :DEN : DENSITY INTEGRALS = -19163.450018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05133 -0.29092 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96937 -0.63483 v5,v5c,v5x 0.33453 0.96937 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473688 -3.3473688 -3.3432652 -3.3432652 -3.3378453 :EIG00006: -3.3369740 -1.9686628 -1.9684205 -1.9678743 -1.9678743 :EIG00011: -1.9678170 -1.9678170 -1.9676682 -1.9676482 -1.9668469 :EIG00016: -1.9668013 -1.7310780 -1.7144096 -0.7939730 -0.6958611 :EIG00021: -0.5448592 -0.5448592 -0.5184838 -0.5097982 -0.5097982 :EIG00026: -0.4254345 -0.2544639 -0.1729265 0.2470153 0.2824306 :EIG00031: 0.2864742 0.3042519 0.3042519 0.3375281 0.3375281 :EIG00036: 0.3430993 0.3924884 0.4130899 0.4130899 0.4139994 :EIG00041: 0.4139994 0.4898503 0.5277680 0.5290814 0.5557227 :EIG00046: 0.5557227 0.5702654 0.6799464 0.7542090 0.7542090 :EIG00051: 0.7581444 0.7835771 0.8345083 0.8349280 0.8365564 :EIG00056: 0.8484296 0.8484296 0.8573981 0.8573981 0.8592422 :EIG00061: 0.8624702 0.8671423 0.8671423 0.8745114 0.8830698 :EIG00066: 0.8830698 0.9004956 0.9363021 0.9634431 0.9931697 :EIG00071: 1.0109939 1.0595031 1.0800902 1.0869861 1.0869861 :EIG00076: 1.1078433 1.1078433 1.1830942 1.2508790 1.2508790 :EIG00081: 1.2674626 1.3574161 1.4378344 1.4617603 1.4617603 :EIG00086: 1.5264989 1.5313339 1.5703467 1.5762680 1.5762680 :EIG00091: 1.6789054 1.6789054 1.6922426 1.7607733 1.8687668 :EIG00096: 1.9084261 1.9084261 1.9482464 1.9675716 1.9675716 :EIG00101: 1.9687438 1.9910525 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369610 0.421817 2.00000000 :BAN00039: 39 0.378328 0.439495 2.00000000 :BAN00040: 40 0.401619 0.441221 2.00000000 :BAN00041: 41 0.413999 0.458238 2.00000000 :BAN00042: 42 0.440486 0.494240 2.00000000 :BAN00043: 43 0.451262 0.527771 2.00000000 :BAN00044: 44 0.460392 0.546707 1.98166549 :BAN00045: 45 0.494382 0.557276 1.93404925 :BAN00046: 46 0.496417 0.557276 1.90573772 :BAN00047: 47 0.514643 0.657690 0.09545139 :BAN00048: 48 0.517820 0.681852 0.08309615 :BAN00049: 49 0.593415 0.754209 0.00000000 :BAN00050: 50 0.593881 0.754209 0.00000000 :BAN00051: 51 0.743733 0.835664 0.00000000 :BAN00052: 52 0.783577 0.836986 0.00000000 :BAN00053: 53 0.822403 0.842350 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1186 4.3053 0.0000 1.2970 1.2694 1.1686 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1190 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.714693 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603910.0174 0.0102 0.5401 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5911 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.806132 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421430 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3054 0.0153 0.3524 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.211183 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499181 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.504500 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829730701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243268116 Ry :2S 001: 2S -59.166861658 Ry :2PP001: 2P* -50.869134759 Ry :2P 001: 2P -49.951706959 Ry :3S 001: 3S -5.836328795 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.927 0.000 0.000 -580.927 :1S 002: 1S -860.072601130 Ry :2S 002: 2S -108.204981412 Ry :2PP002: 2P* -96.561541876 Ry :2P 002: 2P -93.874256790 Ry :3S 002: 3S -12.961837021 Ry :3PP002: 3P* -9.050795732 Ry :3P 002: 3P -8.681744876 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545011307 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.230 0.000 0.000 -764.230 :1S 004: 1S -2844.675439175 Ry :2S 004: 2S -451.659587658 Ry :2PP004: 2P* -425.873900219 Ry :2P 004: 2P -395.508545815 Ry :3S 004: 3S -95.664348719 Ry :3PP004: 3P* -84.798393813 Ry :3P 004: 3P -78.879903374 Ry :3DD004: 3D* -59.858078673 Ry :3D 004: 3D -58.591918308 Ry :4S 004: 4S -18.370177874 Ry :4PP004: 4P* -14.373367379 Ry :4P 004: 4P -13.115602974 Ry :4DD004: 4D* -6.567182184 Ry :4D 004: 4D -6.349066550 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866301 0.000000 14883.119354 14888.985655 :RTO002: 2 39.248659 0.000000 34991.569645 35030.818304 :RTO003: 3 15.200946 0.000000 304.050049 319.250995 :RTO004: 4 321.199595 0.000000 350518.823943 350840.023538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4176569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214302 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213317 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000970 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000658 :DIS : CHARGE DISTANCE ( 0.0007136 for atom 1 spin 1) 0.0003216 :BIG check (qbig,qrms,qtot) 0.238D-03 0.294D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10530 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003458 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 1.0129 Expected 0.2647 Next 0.1883 All 1.0103 :INFO : Bounds 0.937D-02 0.200D+00 0.531D+00 0.937D-02 :DIRM : MEMORY 8/8 RESCALE 4.038 RED 1.013 PRED 0.265 NEXT 0.188 :INFO : DMIXM and Projections 0.937D-02 0.188D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.288D-04 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.139D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.009 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.744 0.000 0.000 158.744 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 0.000 158.744 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 158.744000000 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 -------- --------- :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 = 0.55089E+00 :EFG001: EFG = 0.88046 *10**21 V / m**2 V20 TOT/SRF= 0.76250 -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 -0.44023 0.00000 0.00000 -0.44023 0.00000 0.00000 0.00000 -0.44023 0.00000 0.00000 -0.44023 0.00000 0.00000 0.00000 0.88046 0.00000 0.00000 0.88046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83902 *10**21 V / m**2 V20 TOT/SRF= -1.59264 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91951 0.00000 0.00000 0.91951 0.00000 0.00000 0.00000 0.91951 0.00000 0.00000 0.91951 0.00000 0.00000 0.00000 -1.83902 0.00000 0.00000 -1.83902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08276 *10**21 V / m**2 V20 TOT/SRF= 0.93769 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54138 0.00000 0.00000 -0.54138 0.00000 0.00000 0.00000 -0.54138 0.00000 0.00000 -0.54138 0.00000 0.00000 0.00000 1.08276 0.00000 0.00000 1.08276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90213E-01 :EFG004: EFG = 3.51770 *10**21 V / m**2 V20 TOT/SRF= 3.04642 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75885 0.00000 0.00000 -1.75885 0.00000 0.00000 0.00000 -1.75885 0.00000 0.00000 -1.75885 0.00000 0.00000 0.00000 3.51770 0.00000 0.00000 3.51770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.358 0.000 0.000 741.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.632 0.000 0.000 885.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654096E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214894E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214894E-02 :DEN : DENSITY INTEGRALS = -19163.453097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05140 -0.29103 -0.76037 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474243 -3.3474243 -3.3433206 -3.3433206 -3.3377859 :EIG00006: -3.3369145 -1.9686353 -1.9683929 -1.9678453 -1.9678453 :EIG00011: -1.9677880 -1.9677880 -1.9676413 -1.9676214 -1.9668167 :EIG00016: -1.9667710 -1.7310748 -1.7144067 -0.7939619 -0.6958474 :EIG00021: -0.5448565 -0.5448565 -0.5184782 -0.5097960 -0.5097960 :EIG00026: -0.4254271 -0.2544674 -0.1729211 0.2470149 0.2824347 :EIG00031: 0.2864866 0.3042616 0.3042616 0.3375329 0.3375329 :EIG00036: 0.3430738 0.3924257 0.4130893 0.4130893 0.4140102 :EIG00041: 0.4140102 0.4898807 0.5276996 0.5291091 0.5557247 :EIG00046: 0.5557247 0.5701956 0.6799522 0.7542209 0.7542209 :EIG00051: 0.7581533 0.7835866 0.8344777 0.8349325 0.8365576 :EIG00056: 0.8484333 0.8484333 0.8574045 0.8574045 0.8592462 :EIG00061: 0.8624762 0.8671478 0.8671478 0.8745192 0.8830737 :EIG00066: 0.8830737 0.9004996 0.9363073 0.9634485 0.9931837 :EIG00071: 1.0109984 1.0595015 1.0801040 1.0869810 1.0869810 :EIG00076: 1.1078449 1.1078449 1.1831041 1.2508833 1.2508833 :EIG00081: 1.2674740 1.3574102 1.4378426 1.4617561 1.4617561 :EIG00086: 1.5264877 1.5313435 1.5703488 1.5762622 1.5762622 :EIG00091: 1.6789127 1.6789127 1.6922287 1.7607768 1.8687695 :EIG00096: 1.9084258 1.9084258 1.9482569 1.9675742 1.9675742 :EIG00101: 1.9687438 1.9910467 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369602 0.421826 2.00000000 :BAN00039: 39 0.378319 0.439498 2.00000000 :BAN00040: 40 0.401628 0.441220 2.00000000 :BAN00041: 41 0.414010 0.458202 2.00000000 :BAN00042: 42 0.440475 0.494270 2.00000000 :BAN00043: 43 0.451268 0.527702 2.00000000 :BAN00044: 44 0.460393 0.546734 1.98162223 :BAN00045: 45 0.494375 0.557278 1.93405463 :BAN00046: 46 0.496407 0.557278 1.90562272 :BAN00047: 47 0.514603 0.657692 0.09551735 :BAN00048: 48 0.517805 0.681854 0.08319023 :BAN00049: 49 0.593386 0.754221 0.00000000 :BAN00050: 50 0.593852 0.754221 0.00000000 :BAN00051: 51 0.743744 0.835668 0.00000000 :BAN00052: 52 0.783587 0.836990 0.00000000 :BAN00053: 53 0.822408 0.842355 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1915 0.0261 2.1186 4.3053 0.0000 1.2967 1.2698 1.1688 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1192 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.749793 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.803826 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211475 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499189 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.504164 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829349807 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243254530 Ry :2S 001: 2S -59.166863374 Ry :2PP001: 2P* -50.869134323 Ry :2P 001: 2P -49.951706722 Ry :3S 001: 3S -5.836345444 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.026 0.000 0.000 -582.026 :1S 002: 1S -860.072570861 Ry :2S 002: 2S -108.204951799 Ry :2PP002: 2P* -96.561512245 Ry :2P 002: 2P -93.874227162 Ry :3S 002: 3S -12.961807386 Ry :3PP002: 3P* -9.050766230 Ry :3P 002: 3P -8.681715439 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544983291 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.271 0.000 0.000 -764.271 :1S 004: 1S -2844.675405609 Ry :2S 004: 2S -451.659559718 Ry :2PP004: 2P* -425.873871071 Ry :2P 004: 2P -395.508517097 Ry :3S 004: 3S -95.664331109 Ry :3PP004: 3P* -84.798375694 Ry :3P 004: 3P -78.879885768 Ry :3DD004: 3D* -59.858059685 Ry :3D 004: 3D -58.591899503 Ry :4S 004: 4S -18.370169860 Ry :4PP004: 4P* -14.373359588 Ry :4P 004: 4P -13.115595570 Ry :4DD004: 4D* -6.567175368 Ry :4D 004: 4D -6.349059851 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866457 0.000000 14883.119142 14888.985599 :RTO002: 2 39.248218 0.000000 34991.569632 35030.817850 :RTO003: 3 15.200895 0.000000 304.050033 319.250927 :RTO004: 4 321.199620 0.000000 350518.821159 350840.020779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213984 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965863 :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 = 0.0002927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0006092 for atom 1 spin 1) 0.0002567 :BIG check (qbig,qrms,qtot) 0.203D-03 0.241D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10556 DISTAN 0.0001278 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002768 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.7288 Expected 0.1883 Next 0.2222 All 0.7940 :INFO : Bounds 0.118D-01 0.200D+00 0.450D+00 0.118D-01 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.729 PRED 0.188 NEXT 0.222 :INFO : DMIXM and Projections 0.118D-01 0.222D+00 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.247D-04 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.432D-03 |PRATT|= 0.139D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.332 0.000 0.000 159.332 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 0.000 159.332 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 159.332000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.87568 *10**21 V / m**2 V20 TOT/SRF= 0.75836 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43784 0.00000 0.00000 -0.43784 0.00000 0.00000 0.00000 -0.43784 0.00000 0.00000 -0.43784 0.00000 0.00000 0.00000 0.87568 0.00000 0.00000 0.87568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83784 *10**21 V / m**2 V20 TOT/SRF= -1.59162 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91892 0.00000 0.00000 0.91892 0.00000 0.00000 0.00000 0.91892 0.00000 0.00000 0.91892 0.00000 0.00000 0.00000 -1.83784 0.00000 0.00000 -1.83784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.08235 *10**21 V / m**2 V20 TOT/SRF= 0.93734 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54117 0.00000 0.00000 -0.54117 0.00000 0.00000 0.00000 -0.54117 0.00000 0.00000 -0.54117 0.00000 0.00000 0.00000 1.08235 0.00000 0.00000 1.08235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90215E-01 :EFG004: EFG = 3.51700 *10**21 V / m**2 V20 TOT/SRF= 3.04581 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75850 0.00000 0.00000 -1.75850 0.00000 0.00000 0.00000 -1.75850 0.00000 0.00000 -1.75850 0.00000 0.00000 0.00000 3.51700 0.00000 0.00000 3.51700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.540 0.000 0.000 741.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.676 0.000 0.000 885.676 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214842E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214842E-02 :DEN : DENSITY INTEGRALS = -19163.454125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05142 -0.29105 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474341 -3.3474341 -3.3433304 -3.3433304 -3.3377767 :EIG00006: -3.3369053 -1.9686264 -1.9683840 -1.9678368 -1.9678368 :EIG00011: -1.9677795 -1.9677795 -1.9676325 -1.9676126 -1.9668084 :EIG00016: -1.9667627 -1.7310726 -1.7144045 -0.7939572 -0.6958416 :EIG00021: -0.5448540 -0.5448540 -0.5184760 -0.5097935 -0.5097935 :EIG00026: -0.4254241 -0.2544669 -0.1729183 0.2470171 0.2824357 :EIG00031: 0.2864922 0.3042661 0.3042661 0.3375335 0.3375335 :EIG00036: 0.3430698 0.3924138 0.4130893 0.4130893 0.4140147 :EIG00041: 0.4140147 0.4898843 0.5276872 0.5291130 0.5557241 :EIG00046: 0.5557241 0.5701828 0.6799546 0.7542240 0.7542240 :EIG00051: 0.7581563 0.7835897 0.8344730 0.8349347 0.8365588 :EIG00056: 0.8484355 0.8484355 0.8574070 0.8574070 0.8592484 :EIG00061: 0.8624785 0.8671500 0.8671500 0.8745219 0.8830759 :EIG00066: 0.8830759 0.9005026 0.9363091 0.9634512 0.9931869 :EIG00071: 1.0110013 1.0595016 1.0801074 1.0869810 1.0869810 :EIG00076: 1.1078464 1.1078464 1.1831071 1.2508856 1.2508856 :EIG00081: 1.2674773 1.3574096 1.4378445 1.4617566 1.4617566 :EIG00086: 1.5264858 1.5313472 1.5703492 1.5762610 1.5762610 :EIG00091: 1.6789161 1.6789161 1.6922265 1.7607780 1.8687703 :EIG00096: 1.9084261 1.9084261 1.9482599 1.9675761 1.9675761 :EIG00101: 1.9687454 1.9910468 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369601 0.421831 2.00000000 :BAN00039: 39 0.378319 0.439497 2.00000000 :BAN00040: 40 0.401633 0.441218 2.00000000 :BAN00041: 41 0.414015 0.458194 2.00000000 :BAN00042: 42 0.440472 0.494274 2.00000000 :BAN00043: 43 0.451268 0.527690 2.00000000 :BAN00044: 44 0.460395 0.546738 1.98161435 :BAN00045: 45 0.494367 0.557278 1.93405581 :BAN00046: 46 0.496404 0.557278 1.90560089 :BAN00047: 47 0.514595 0.657693 0.09552594 :BAN00048: 48 0.517802 0.681856 0.08320301 :BAN00049: 49 0.593380 0.754224 0.00000000 :BAN00050: 50 0.593846 0.754224 0.00000000 :BAN00051: 51 0.743747 0.835670 0.00000000 :BAN00052: 52 0.783590 0.836992 0.00000000 :BAN00053: 53 0.822411 0.842358 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1915 0.0261 2.1186 4.3053 0.0000 1.2967 1.2699 1.1689 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1192 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.755657 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.803507 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211518 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499191 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.504368 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829145397 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243245748 Ry :2S 001: 2S -59.166858032 Ry :2PP001: 2P* -50.869128421 Ry :2P 001: 2P -49.951700873 Ry :3S 001: 3S -5.836348506 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.130 0.000 0.000 -582.130 :1S 002: 1S -860.072562174 Ry :2S 002: 2S -108.204943377 Ry :2PP002: 2P* -96.561503813 Ry :2P 002: 2P -93.874218731 Ry :3S 002: 3S -12.961798609 Ry :3PP002: 3P* -9.050757474 Ry :3P 002: 3P -8.681706689 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544973112 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.318 0.000 0.000 -764.318 :1S 004: 1S -2844.675398652 Ry :2S 004: 2S -451.659553899 Ry :2PP004: 2P* -425.873865013 Ry :2P 004: 2P -395.508511123 Ry :3S 004: 3S -95.664327241 Ry :3PP004: 3P* -84.798371732 Ry :3P 004: 3P -78.879881898 Ry :3DD004: 3D* -59.858055564 Ry :3D 004: 3D -58.591895415 Ry :4S 004: 4S -18.370167462 Ry :4PP004: 4P* -14.373357216 Ry :4P 004: 4P -13.115593247 Ry :4DD004: 4D* -6.567173107 Ry :4D 004: 4D -6.349057604 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866524 0.000000 14883.118988 14888.985512 :RTO002: 2 39.248079 0.000000 34991.569574 35030.817652 :RTO003: 3 15.200879 0.000000 304.050027 319.250906 :RTO004: 4 321.199669 0.000000 350518.820677 350840.020345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4175544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267306 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213874 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002565 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000443 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002370 :BIG check (qbig,qrms,qtot) 0.192D-03 0.225D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10578 DISTAN 0.0001147 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002637 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.9256 Expected 0.2222 Next 0.1737 All 0.9510 :INFO : Bounds 0.124D-01 0.200D+00 0.576D+00 0.124D-01 :DIRM : MEMORY 8/8 RESCALE 4.359 RED 0.926 PRED 0.222 NEXT 0.174 :INFO : DMIXM and Projections 0.124D-01 0.174D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.240D-04 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.139D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213343 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.410 0.000 0.000 159.410 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 0.000 159.410 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 159.410000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.86118 *10**21 V / m**2 V20 TOT/SRF= 0.74580 -0.03464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43059 0.00000 0.00000 -0.43059 0.00000 0.00000 0.00000 -0.43059 0.00000 0.00000 -0.43059 0.00000 0.00000 0.00000 0.86118 0.00000 0.00000 0.86118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.83049 *10**21 V / m**2 V20 TOT/SRF= -1.58525 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91525 0.00000 0.00000 0.91525 0.00000 0.00000 0.00000 0.91525 0.00000 0.00000 0.91525 0.00000 0.00000 0.00000 -1.83049 0.00000 0.00000 -1.83049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08167 *10**21 V / m**2 V20 TOT/SRF= 0.93676 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54084 0.00000 0.00000 -0.54084 0.00000 0.00000 0.00000 -0.54084 0.00000 0.00000 -0.54084 0.00000 0.00000 0.00000 1.08167 0.00000 0.00000 1.08167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90227E-01 :EFG004: EFG = 3.51934 *10**21 V / m**2 V20 TOT/SRF= 3.04784 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75967 0.00000 0.00000 -1.75967 0.00000 0.00000 0.00000 -1.75967 0.00000 0.00000 -1.75967 0.00000 0.00000 0.00000 3.51934 0.00000 0.00000 3.51934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.369 0.000 0.000 741.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.708 0.000 0.000 885.708 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214582E-02 :DEN : DENSITY INTEGRALS = -19163.456000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05146 -0.29109 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474665 -3.3474665 -3.3433629 -3.3433629 -3.3377607 :EIG00006: -3.3368893 -1.9686196 -1.9683772 -1.9678329 -1.9678329 :EIG00011: -1.9677756 -1.9677756 -1.9676256 -1.9676057 -1.9668056 :EIG00016: -1.9667599 -1.7310617 -1.7143938 -0.7939406 -0.6958215 :EIG00021: -0.5448417 -0.5448417 -0.5184671 -0.5097815 -0.5097815 :EIG00026: -0.4254130 -0.2544675 -0.1729148 0.2470252 0.2824346 :EIG00031: 0.2865113 0.3042825 0.3042825 0.3375317 0.3375317 :EIG00036: 0.3430589 0.3923785 0.4130866 0.4130866 0.4140307 :EIG00041: 0.4140307 0.4898856 0.5276502 0.5291157 0.5557176 :EIG00046: 0.5557176 0.5701438 0.6799592 0.7542276 0.7542276 :EIG00051: 0.7581661 0.7836003 0.8344599 0.8349466 0.8365630 :EIG00056: 0.8484472 0.8484472 0.8574181 0.8574181 0.8592597 :EIG00061: 0.8624880 0.8671606 0.8671606 0.8745330 0.8830875 :EIG00066: 0.8830875 0.9005151 0.9363178 0.9634613 0.9931966 :EIG00071: 1.0110137 1.0595036 1.0801148 1.0869820 1.0869820 :EIG00076: 1.1078533 1.1078533 1.1831151 1.2508923 1.2508923 :EIG00081: 1.2674874 1.3574085 1.4378450 1.4617598 1.4617598 :EIG00086: 1.5264777 1.5313585 1.5703481 1.5762588 1.5762588 :EIG00091: 1.6789267 1.6789267 1.6922242 1.7607806 1.8687739 :EIG00096: 1.9084281 1.9084281 1.9482686 1.9675814 1.9675814 :EIG00101: 1.9687530 1.9910494 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421848 2.00000000 :BAN00039: 39 0.378319 0.439490 2.00000000 :BAN00040: 40 0.401649 0.441210 2.00000000 :BAN00041: 41 0.414031 0.458170 2.00000000 :BAN00042: 42 0.440459 0.494275 2.00000000 :BAN00043: 43 0.451266 0.527653 2.00000000 :BAN00044: 44 0.460396 0.546741 1.98159934 :BAN00045: 45 0.494341 0.557271 1.93406378 :BAN00046: 46 0.496392 0.557271 1.90555862 :BAN00047: 47 0.514572 0.657691 0.09554632 :BAN00048: 48 0.517788 0.681858 0.08323194 :BAN00049: 49 0.593360 0.754228 0.00000000 :BAN00050: 50 0.593826 0.754228 0.00000000 :BAN00051: 51 0.743751 0.835681 0.00000000 :BAN00052: 52 0.783600 0.837004 0.00000000 :BAN00053: 53 0.822421 0.842369 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1917 0.0261 2.1186 4.3053 0.0000 1.2966 1.2701 1.1690 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 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: 0.3076 0.3810 0.3616 0.3959 6.1193 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.770775 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.803231 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211578 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499184 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3277 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505392 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829013332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243236099 Ry :2S 001: 2S -59.166854515 Ry :2PP001: 2P* -50.869123887 Ry :2P 001: 2P -49.951696438 Ry :3S 001: 3S -5.836364040 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.937 0.000 0.000 -581.937 :1S 002: 1S -860.072565696 Ry :2S 002: 2S -108.204945291 Ry :2PP002: 2P* -96.561506087 Ry :2P 002: 2P -93.874220957 Ry :3S 002: 3S -12.961794095 Ry :3PP002: 3P* -9.050752893 Ry :3P 002: 3P -8.681701993 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544942487 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.377 0.000 0.000 -764.377 :1S 004: 1S -2844.675372724 Ry :2S 004: 2S -451.659531355 Ry :2PP004: 2P* -425.873841761 Ry :2P 004: 2P -395.508488124 Ry :3S 004: 3S -95.664310428 Ry :3PP004: 3P* -84.798354639 Ry :3P 004: 3P -78.879865078 Ry :3DD004: 3D* -59.858038006 Ry :3D 004: 3D -58.591877956 Ry :4S 004: 4S -18.370155172 Ry :4PP004: 4P* -14.373345027 Ry :4P 004: 4P -13.115581234 Ry :4DD004: 4D* -6.567161358 Ry :4D 004: 4D -6.349045907 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866701 0.000000 14883.118656 14888.985356 :RTO002: 2 39.247937 0.000000 34991.569520 35030.817458 :RTO003: 3 15.200838 0.000000 304.050014 319.250851 :RTO004: 4 321.199721 0.000000 350518.819554 350840.019275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266746 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213548 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213343 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000755 :DIS : CHARGE DISTANCE ( 0.0004540 for atom 1 spin 1) 0.0001824 :BIG check (qbig,qrms,qtot) 0.151D-03 0.175D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0001029 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002182 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.8629 Expected 0.1737 Next 0.1916 All 0.8297 :INFO : Bounds 0.150D-01 0.200D+00 0.522D+00 0.150D-01 :DIRM : MEMORY 8/8 RESCALE 4.482 RED 0.863 PRED 0.174 NEXT 0.192 :INFO : DMIXM and Projections 0.150D-01 0.192D+00 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.267D-04 ANGLE= 84.4 DEGREES :DIRB : |BROYD|= 0.520D-03 |PRATT|= 0.139D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213334 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.432 0.000 0.000 159.432 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.331 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.432 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.331000000 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 = 0.55086E+00 :EFG001: EFG = 0.85522 *10**21 V / m**2 V20 TOT/SRF= 0.74065 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42761 0.00000 0.00000 -0.42761 0.00000 0.00000 0.00000 -0.42761 0.00000 0.00000 -0.42761 0.00000 0.00000 0.00000 0.85522 0.00000 0.00000 0.85522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.83060 *10**21 V / m**2 V20 TOT/SRF= -1.58535 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91530 0.00000 0.00000 0.91530 0.00000 0.00000 0.00000 0.91530 0.00000 0.00000 0.91530 0.00000 0.00000 0.00000 -1.83060 0.00000 0.00000 -1.83060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08149 *10**21 V / m**2 V20 TOT/SRF= 0.93660 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54074 0.00000 0.00000 -0.54074 0.00000 0.00000 0.00000 -0.54074 0.00000 0.00000 -0.54074 0.00000 0.00000 0.00000 1.08149 0.00000 0.00000 1.08149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90232E-01 :EFG004: EFG = 3.51923 *10**21 V / m**2 V20 TOT/SRF= 3.04774 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75962 0.00000 0.00000 -1.75962 0.00000 0.00000 0.00000 -1.75962 0.00000 0.00000 -1.75962 0.00000 0.00000 0.00000 3.51923 0.00000 0.00000 3.51923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.465 0.000 0.000 741.465 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.609 0.000 0.000 885.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558803E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654571E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214534E-02 :DEN : DENSITY INTEGRALS = -19163.455914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05148 -0.29112 -0.76036 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474885 -3.3474885 -3.3433850 -3.3433850 -3.3377582 :EIG00006: -3.3368868 -1.9686262 -1.9683838 -1.9678398 -1.9678398 :EIG00011: -1.9677825 -1.9677825 -1.9676323 -1.9676123 -1.9668125 :EIG00016: -1.9667669 -1.7310564 -1.7143885 -0.7939351 -0.6958157 :EIG00021: -0.5448365 -0.5448365 -0.5184623 -0.5097764 -0.5097764 :EIG00026: -0.4254085 -0.2544716 -0.1729184 0.2470257 0.2824311 :EIG00031: 0.2865169 0.3042876 0.3042876 0.3375276 0.3375276 :EIG00036: 0.3430507 0.3923577 0.4130816 0.4130816 0.4140350 :EIG00041: 0.4140350 0.4898836 0.5276273 0.5291141 0.5557113 :EIG00046: 0.5557113 0.5701198 0.6799585 0.7542246 0.7542246 :EIG00051: 0.7581688 0.7836049 0.8344495 0.8349533 0.8365631 :EIG00056: 0.8484535 0.8484535 0.8574241 0.8574241 0.8592658 :EIG00061: 0.8624929 0.8671668 0.8671668 0.8745390 0.8830940 :EIG00066: 0.8830940 0.9005195 0.9363224 0.9634653 0.9932010 :EIG00071: 1.0110187 1.0595032 1.0801171 1.0869810 1.0869810 :EIG00076: 1.1078556 1.1078556 1.1831172 1.2508929 1.2508929 :EIG00081: 1.2674906 1.3574067 1.4378431 1.4617593 1.4617593 :EIG00086: 1.5264713 1.5313616 1.5703461 1.5762570 1.5762570 :EIG00091: 1.6789288 1.6789288 1.6922209 1.7607805 1.8687748 :EIG00096: 1.9084279 1.9084279 1.9482715 1.9675814 1.9675814 :EIG00101: 1.9687547 1.9910492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369590 0.421852 2.00000000 :BAN00039: 39 0.378316 0.439483 2.00000000 :BAN00040: 40 0.401653 0.441203 2.00000000 :BAN00041: 41 0.414035 0.458155 2.00000000 :BAN00042: 42 0.440451 0.494273 2.00000000 :BAN00043: 43 0.451261 0.527630 2.00000000 :BAN00044: 44 0.460394 0.546740 1.98159147 :BAN00045: 45 0.494324 0.557265 1.93406801 :BAN00046: 46 0.496382 0.557265 1.90553636 :BAN00047: 47 0.514557 0.657686 0.09555741 :BAN00048: 48 0.517777 0.681856 0.08324674 :BAN00049: 49 0.593345 0.754225 0.00000000 :BAN00050: 50 0.593812 0.754225 0.00000000 :BAN00051: 51 0.743749 0.835687 0.00000000 :BAN00052: 52 0.783605 0.837011 0.00000000 :BAN00053: 53 0.822426 0.842375 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1918 0.0261 2.1186 4.3053 0.0000 1.2966 1.2702 1.1691 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1194 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.778212 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603710.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5909 0.3956 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.802826 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.211627 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499173 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1569 0.3539 :VZZ004: EFG INSIDE SPHERE 4 = 3.505527 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829362472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243252555 Ry :2S 001: 2S -59.166871512 Ry :2PP001: 2P* -50.869140879 Ry :2P 001: 2P -49.951713430 Ry :3S 001: 3S -5.836378210 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.977 0.000 0.000 -581.977 :1S 002: 1S -860.072576744 Ry :2S 002: 2S -108.204955200 Ry :2PP002: 2P* -96.561516200 Ry :2P 002: 2P -93.874231043 Ry :3S 002: 3S -12.961801207 Ry :3PP002: 3P* -9.050759964 Ry :3P 002: 3P -8.681709007 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.298 0.000 0.000 -764.298 :1S 004: 1S -2844.675358275 Ry :2S 004: 2S -451.659518244 Ry :2PP004: 2P* -425.873828364 Ry :2P 004: 2P -395.508474829 Ry :3S 004: 3S -95.664299794 Ry :3PP004: 3P* -84.798343881 Ry :3P 004: 3P -78.879854449 Ry :3DD004: 3D* -59.858027038 Ry :3D 004: 3D -58.591867033 Ry :4S 004: 4S -18.370147234 Ry :4PP004: 4P* -14.373337178 Ry :4P 004: 4P -13.115573518 Ry :4DD004: 4D* -6.567153883 Ry :4D 004: 4D -6.349038474 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866737 0.000000 14883.118746 14888.985484 :RTO002: 2 39.248015 0.000000 34991.569591 35030.817606 :RTO003: 3 15.200835 0.000000 304.050013 319.250847 :RTO004: 4 321.199581 0.000000 350518.819019 350840.018600 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4173572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213334 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000673 :DIS : CHARGE DISTANCE ( 0.0003823 for atom 1 spin 1) 0.0001585 :BIG check (qbig,qrms,qtot) 0.127D-03 0.150D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10689 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001943 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9308 Expected 0.1916 Next 0.3733 All 0.8939 :INFO : Bounds 0.167D-01 0.200D+00 0.268D+00 0.167D-01 :DIRM : MEMORY 8/8 RESCALE 4.640 RED 0.931 PRED 0.192 NEXT 0.373 :INFO : DMIXM and Projections 0.167D-01 0.373D+00 :DIRP : |BROYD|= 0.195D-02 |PRATT|= 0.300D-04 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.420D-02 |PRATT|= 0.140D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.488 0.000 0.000 159.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.311 0.000 0.000 121.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.311000000 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 = 0.55081E+00 :EFG001: EFG = 0.80617 *10**21 V / m**2 V20 TOT/SRF= 0.69816 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40308 0.00000 0.00000 -0.40308 0.00000 0.00000 0.00000 -0.40308 0.00000 0.00000 -0.40308 0.00000 0.00000 0.00000 0.80617 0.00000 0.00000 0.80617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83607 *10**21 V / m**2 V20 TOT/SRF= -1.59008 -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 0.91803 0.00000 0.00000 0.91803 0.00000 0.00000 0.00000 0.91803 0.00000 0.00000 0.91803 0.00000 0.00000 0.00000 -1.83607 0.00000 0.00000 -1.83607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.07851 *10**21 V / m**2 V20 TOT/SRF= 0.93402 -0.09371 V22 TOT/SRF= 0.00000 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 1.07851 0.00000 0.00000 1.07851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90252E-01 :EFG004: EFG = 3.50965 *10**21 V / m**2 V20 TOT/SRF= 3.03945 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75483 0.00000 0.00000 -1.75483 0.00000 0.00000 0.00000 -1.75483 0.00000 0.00000 -1.75483 0.00000 0.00000 0.00000 3.50965 0.00000 0.00000 3.50965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.315 0.000 0.000 743.315 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.480 0.000 0.000 885.480 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654889E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654889E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214215E-02 :DEN : DENSITY INTEGRALS = -19163.456355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05161 -0.29130 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63483 v5,v5c,v5x 0.33452 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476318 -3.3476318 -3.3435285 -3.3435285 -3.3376817 :EIG00006: -3.3368102 -1.9686419 -1.9683996 -1.9678558 -1.9678558 :EIG00011: -1.9677985 -1.9677985 -1.9676487 -1.9676288 -1.9668281 :EIG00016: -1.9667824 -1.7310350 -1.7143675 -0.7939054 -0.6957827 :EIG00021: -0.5448158 -0.5448158 -0.5184393 -0.5097565 -0.5097565 :EIG00026: -0.4253856 -0.2544931 -0.1729325 0.2470259 0.2824223 :EIG00031: 0.2865484 0.3043148 0.3043148 0.3375184 0.3375184 :EIG00036: 0.3429949 0.3922145 0.4130623 0.4130623 0.4140604 :EIG00041: 0.4140604 0.4899110 0.5274710 0.5291377 0.5556927 :EIG00046: 0.5556927 0.5699536 0.6799595 0.7542219 0.7542219 :EIG00051: 0.7581883 0.7836294 0.8343803 0.8349794 0.8365656 :EIG00056: 0.8484765 0.8484765 0.8574499 0.8574499 0.8592887 :EIG00061: 0.8625154 0.8671921 0.8671921 0.8745655 0.8831174 :EIG00066: 0.8831174 0.9005390 0.9363429 0.9634841 0.9932296 :EIG00071: 1.0110399 1.0595039 1.0801366 1.0869720 1.0869720 :EIG00076: 1.1078657 1.1078657 1.1831333 1.2508977 1.2508977 :EIG00081: 1.2675144 1.3573946 1.4378407 1.4617534 1.4617534 :EIG00086: 1.5264331 1.5313825 1.5703395 1.5762474 1.5762474 :EIG00091: 1.6789418 1.6789418 1.6922035 1.7607832 1.8687843 :EIG00096: 1.9084293 1.9084293 1.9482926 1.9675825 1.9675825 :EIG00101: 1.9687634 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 0.369558 0.421875 2.00000000 :BAN00039: 39 0.378294 0.439464 2.00000000 :BAN00040: 40 0.401677 0.441183 2.00000000 :BAN00041: 41 0.414060 0.458061 2.00000000 :BAN00042: 42 0.440413 0.494301 2.00000000 :BAN00043: 43 0.451248 0.527474 2.00000000 :BAN00044: 44 0.460382 0.546761 1.98151594 :BAN00045: 45 0.494220 0.557247 1.93408656 :BAN00046: 46 0.496336 0.557247 1.90532755 :BAN00047: 47 0.514460 0.657667 0.09566698 :BAN00048: 48 0.517725 0.681847 0.08340297 :BAN00049: 49 0.593259 0.754222 0.00000000 :BAN00050: 50 0.593727 0.754222 0.00000000 :BAN00051: 51 0.743748 0.835710 0.00000000 :BAN00052: 52 0.783629 0.837035 0.00000000 :BAN00053: 53 0.822446 0.842399 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1922 0.0261 2.1185 4.3053 0.0000 1.2962 1.2710 1.1696 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3959 6.1198 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.845508 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.799420 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.212078 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.506070 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830738030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1341198572 = 26.1700243203 sum_i Sigma_oo(i)*n(i)/2= 81.8953943752 *n/2= 81.9018302981 :EORB -0.700840569576 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243324542 Ry :2S 001: 2S -59.166955618 Ry :2PP001: 2P* -50.869223765 Ry :2P 001: 2P -49.951796428 Ry :3S 001: 3S -5.836449785 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.071 0.000 0.000 -583.071 :1S 002: 1S -860.072601390 Ry :2S 002: 2S -108.204975796 Ry :2PP002: 2P* -96.561537394 Ry :2P 002: 2P -93.874252157 Ry :3S 002: 3S -12.961817681 Ry :3PP002: 3P* -9.050776408 Ry :3P 002: 3P -8.681725411 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544893105 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.262 0.000 0.000 -764.262 :1S 004: 1S -2844.675284035 Ry :2S 004: 2S -451.659453638 Ry :2PP004: 2P* -425.873761718 Ry :2P 004: 2P -395.508408909 Ry :3S 004: 3S -95.664252379 Ry :3PP004: 3P* -84.798295618 Ry :3P 004: 3P -78.879807039 Ry :3DD004: 3D* -59.857977343 Ry :3D 004: 3D -58.591817642 Ry :4S 004: 4S -18.370115836 Ry :4PP004: 4P* -14.373306200 Ry :4P 004: 4P -13.115543231 Ry :4DD004: 4D* -6.567124724 Ry :4D 004: 4D -6.349009528 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866930 0.000000 14883.119199 14888.986129 :RTO002: 2 39.248263 0.000000 34991.569739 35030.818001 :RTO003: 3 15.200792 0.000000 304.049999 319.250791 :RTO004: 4 321.199262 0.000000 350518.814559 350840.013821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000940 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0001558 for atom 1 spin 1) 0.0000907 :BIG check (qbig,qrms,qtot) 0.519D-04 0.703D-04 0.907D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10836 DISTAN 0.0001198 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000519 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.8702 Expected 0.3733 Next 0.9915 All 0.3423 :INFO : Bounds 0.335D-01 0.200D+00 0.101D+00 0.335D-01 :DIRM : MEMORY 8/8 RESCALE 3.925 RED 0.870 PRED 0.373 NEXT 0.991 :INFO : DMIXM and Projections 0.335D-01 0.991D+00 :DIRP : |BROYD|= 0.917D-04 |PRATT|= 0.610D-04 ANGLE= 121.0 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.949D-04 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213263 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.244 0.000 0.000 160.244 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.218 0.000 0.000 121.218 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.244 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.218 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.218000000 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 = 0.55081E+00 :EFG001: EFG = 0.80467 *10**21 V / m**2 V20 TOT/SRF= 0.69686 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40234 0.00000 0.00000 -0.40234 0.00000 0.00000 0.00000 -0.40234 0.00000 0.00000 -0.40234 0.00000 0.00000 0.00000 0.80467 0.00000 0.00000 0.80467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83491 *10**21 V / m**2 V20 TOT/SRF= -1.58908 -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 0.91745 0.00000 0.00000 0.91745 0.00000 0.00000 0.00000 0.91745 0.00000 0.00000 0.91745 0.00000 0.00000 0.00000 -1.83491 0.00000 0.00000 -1.83491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.07854 *10**21 V / m**2 V20 TOT/SRF= 0.93404 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90254E-01 :EFG004: EFG = 3.51015 *10**21 V / m**2 V20 TOT/SRF= 3.03988 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75507 0.00000 0.00000 -1.75507 0.00000 0.00000 0.00000 -1.75507 0.00000 0.00000 -1.75507 0.00000 0.00000 0.00000 3.51015 0.00000 0.00000 3.51015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.313 0.000 0.000 743.313 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 885.501 0.000 0.000 885.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654921E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214196E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214196E-02 :DEN : DENSITY INTEGRALS = -19163.456635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05162 -0.29130 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63483 v5,v5c,v5x 0.33452 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476365 -3.3476365 -3.3435332 -3.3435332 -3.3376820 :EIG00006: -3.3368104 -1.9686401 -1.9683977 -1.9678544 -1.9678544 :EIG00011: -1.9677971 -1.9677971 -1.9676469 -1.9676270 -1.9668268 :EIG00016: -1.9667811 -1.7310325 -1.7143650 -0.7939034 -0.6957808 :EIG00021: -0.5448132 -0.5448132 -0.5184372 -0.5097539 -0.5097539 :EIG00026: -0.4253838 -0.2544941 -0.1729328 0.2470267 0.2824213 :EIG00031: 0.2865505 0.3043167 0.3043167 0.3375168 0.3375168 :EIG00036: 0.3429929 0.3922090 0.4130606 0.4130606 0.4140618 :EIG00041: 0.4140618 0.4899094 0.5274659 0.5291367 0.5556903 :EIG00046: 0.5556903 0.5699480 0.6799597 0.7542215 0.7542215 :EIG00051: 0.7581898 0.7836312 0.8343783 0.8349820 0.8365658 :EIG00056: 0.8484791 0.8484791 0.8574523 0.8574523 0.8592912 :EIG00061: 0.8625173 0.8671944 0.8671944 0.8745678 0.8831199 :EIG00066: 0.8831199 0.9005415 0.9363444 0.9634860 0.9932308 :EIG00071: 1.0110425 1.0595036 1.0801376 1.0869719 1.0869719 :EIG00076: 1.1078667 1.1078667 1.1831343 1.2508983 1.2508983 :EIG00081: 1.2675153 1.3573945 1.4378404 1.4617537 1.4617537 :EIG00086: 1.5264311 1.5313841 1.5703385 1.5762465 1.5762465 :EIG00091: 1.6789430 1.6789430 1.6922022 1.7607833 1.8687843 :EIG00096: 1.9084290 1.9084290 1.9482938 1.9675831 1.9675831 :EIG00101: 1.9687644 1.9910413 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369557 0.421877 2.00000000 :BAN00039: 39 0.378293 0.439462 2.00000000 :BAN00040: 40 0.401679 0.441180 2.00000000 :BAN00041: 41 0.414062 0.458057 2.00000000 :BAN00042: 42 0.440410 0.494299 2.00000000 :BAN00043: 43 0.451247 0.527469 2.00000000 :BAN00044: 44 0.460382 0.546760 1.98151302 :BAN00045: 45 0.494215 0.557245 1.93408619 :BAN00046: 46 0.496333 0.557245 1.90531875 :BAN00047: 47 0.514457 0.657666 0.09566597 :BAN00048: 48 0.517722 0.681847 0.08340263 :BAN00049: 49 0.593256 0.754222 0.00000000 :BAN00050: 50 0.593723 0.754222 0.00000000 :BAN00051: 51 0.743747 0.835712 0.00000000 :BAN00052: 52 0.783631 0.837038 0.00000000 :BAN00053: 53 0.822448 0.842402 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1948 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1690 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1224 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.752415 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5900 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.830294 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421161 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3255 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210647 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495173 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833292986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243324551 Ry :2S 001: 2S -59.166955679 Ry :2PP001: 2P* -50.869223770 Ry :2P 001: 2P -49.951796439 Ry :3S 001: 3S -5.836452842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.057 0.000 0.000 -583.057 :1S 002: 1S -860.072598086 Ry :2S 002: 2S -108.204973002 Ry :2PP002: 2P* -96.561534508 Ry :2P 002: 2P -93.874249282 Ry :3S 002: 3S -12.961816022 Ry :3PP002: 3P* -9.050774760 Ry :3P 002: 3P -8.681723784 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544892470 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.284 0.000 0.000 -764.284 :1S 004: 1S -2844.675282240 Ry :2S 004: 2S -451.659451747 Ry :2PP004: 2P* -425.873759849 Ry :2P 004: 2P -395.508407032 Ry :3S 004: 3S -95.664250283 Ry :3PP004: 3P* -84.798293533 Ry :3P 004: 3P -78.879804942 Ry :3DD004: 3D* -59.857975276 Ry :3D 004: 3D -58.591815571 Ry :4S 004: 4S -18.370113469 Ry :4PP004: 4P* -14.373303827 Ry :4P 004: 4P -13.115540846 Ry :4DD004: 4D* -6.567122320 Ry :4D 004: 4D -6.349007121 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866185 0.000000 14883.119151 14888.985336 :RTO002: 2 39.247756 0.000000 34991.569703 35030.817459 :RTO003: 3 15.200746 0.000000 304.050001 319.250746 :RTO004: 4 321.198054 0.000000 350518.814549 350840.012603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211615 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213263 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001430 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001338 :DIS : CHARGE DISTANCE ( 0.0016839 for atom 1 spin 1) 0.0006645 :BIG check (qbig,qrms,qtot) 0.561D-03 0.648D-03 0.665D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10842 DISTAN 0.0002121 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004328 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 6.0316 Expected 0.9915 Next 0.1534 All 6.4913 :INFO : Bounds 0.167D-01 0.200D+00 0.652D+00 0.167D-01 :DIRM : MEMORY 8/8 RESCALE 3.933 RED 6.032 PRED 0.991 NEXT 0.153 :INFO : DMIXM and Projections 0.167D-01 0.153D+00 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.541D-04 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.994D-04 |PRATT|= 0.308D-03 ANGLE= 102.7 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213269 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.256 0.000 0.000 160.256 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.217 0.000 0.000 121.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.256 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.256000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.217000000 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 = 0.55081E+00 :EFG001: EFG = 0.80548 *10**21 V / m**2 V20 TOT/SRF= 0.69756 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40274 0.00000 0.00000 -0.40274 0.00000 0.00000 0.00000 -0.40274 0.00000 0.00000 -0.40274 0.00000 0.00000 0.00000 0.80548 0.00000 0.00000 0.80548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83482 *10**21 V / m**2 V20 TOT/SRF= -1.58900 -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 0.91741 0.00000 0.00000 0.91741 0.00000 0.00000 0.00000 0.91741 0.00000 0.00000 0.91741 0.00000 0.00000 0.00000 -1.83482 0.00000 0.00000 -1.83482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.07845 *10**21 V / m**2 V20 TOT/SRF= 0.93397 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90254E-01 :EFG004: EFG = 3.50987 *10**21 V / m**2 V20 TOT/SRF= 3.03964 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75493 0.00000 0.00000 -1.75493 0.00000 0.00000 0.00000 -1.75493 0.00000 0.00000 -1.75493 0.00000 0.00000 0.00000 3.50987 0.00000 0.00000 3.50987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.329 0.000 0.000 743.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.521 0.000 0.000 885.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3560596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654927E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214192E-02 :DEN : DENSITY INTEGRALS = -19163.456671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05162 -0.29130 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63483 v5,v5c,v5x 0.33452 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476336 -3.3476336 -3.3435303 -3.3435303 -3.3376820 :EIG00006: -3.3368104 -1.9686386 -1.9683962 -1.9678528 -1.9678528 :EIG00011: -1.9677955 -1.9677955 -1.9676454 -1.9676255 -1.9668252 :EIG00016: -1.9667795 -1.7310335 -1.7143660 -0.7939037 -0.6957809 :EIG00021: -0.5448142 -0.5448142 -0.5184380 -0.5097549 -0.5097549 :EIG00026: -0.4253843 -0.2544932 -0.1729319 0.2470270 0.2824222 :EIG00031: 0.2865503 0.3043165 0.3043165 0.3375177 0.3375177 :EIG00036: 0.3429942 0.3922119 0.4130617 0.4130617 0.4140618 :EIG00041: 0.4140618 0.4899100 0.5274689 0.5291373 0.5556914 :EIG00046: 0.5556914 0.5699511 0.6799602 0.7542222 0.7542222 :EIG00051: 0.7581894 0.7836306 0.8343797 0.8349807 0.8365660 :EIG00056: 0.8484778 0.8484778 0.8574512 0.8574512 0.8592900 :EIG00061: 0.8625164 0.8671932 0.8671932 0.8745667 0.8831186 :EIG00066: 0.8831186 0.9005407 0.9363436 0.9634855 0.9932303 :EIG00071: 1.0110416 1.0595038 1.0801375 1.0869722 1.0869722 :EIG00076: 1.1078664 1.1078664 1.1831342 1.2508985 1.2508985 :EIG00081: 1.2675152 1.3573948 1.4378410 1.4617539 1.4617539 :EIG00086: 1.5264322 1.5313840 1.5703391 1.5762469 1.5762469 :EIG00091: 1.6789431 1.6789431 1.6922029 1.7607835 1.8687843 :EIG00096: 1.9084292 1.9084292 1.9482935 1.9675833 1.9675833 :EIG00101: 1.9687643 1.9910414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369558 0.421877 2.00000000 :BAN00039: 39 0.378294 0.439463 2.00000000 :BAN00040: 40 0.401679 0.441181 2.00000000 :BAN00041: 41 0.414062 0.458059 2.00000000 :BAN00042: 42 0.440411 0.494300 2.00000000 :BAN00043: 43 0.451248 0.527472 2.00000000 :BAN00044: 44 0.460383 0.546761 1.98151355 :BAN00045: 45 0.494218 0.557246 1.93408510 :BAN00046: 46 0.496334 0.557246 1.90532018 :BAN00047: 47 0.514459 0.657667 0.09566452 :BAN00048: 48 0.517723 0.681848 0.08340074 :BAN00049: 49 0.593258 0.754222 0.00000000 :BAN00050: 50 0.593725 0.754222 0.00000000 :BAN00051: 51 0.743748 0.835711 0.00000000 :BAN00052: 52 0.783631 0.837036 0.00000000 :BAN00053: 53 0.822447 0.842401 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1948 0.0261 2.1184 4.3053 0.0000 1.2971 1.2701 1.1690 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1224 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.751559 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5900 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.830330 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421160 :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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3255 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210651 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495164 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833220123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243322034 Ry :2S 001: 2S -59.166953446 Ry :2PP001: 2P* -50.869221495 Ry :2P 001: 2P -49.951794169 Ry :3S 001: 3S -5.836450905 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.072 0.000 0.000 -583.072 :1S 002: 1S -860.072596357 Ry :2S 002: 2S -108.204971287 Ry :2PP002: 2P* -96.561532791 Ry :2P 002: 2P -93.874247566 Ry :3S 002: 3S -12.961814421 Ry :3PP002: 3P* -9.050773166 Ry :3P 002: 3P -8.681722195 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544891391 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.302 0.000 0.000 -764.302 :1S 004: 1S -2844.675284068 Ry :2S 004: 2S -451.659453571 Ry :2PP004: 2P* -425.873761676 Ry :2P 004: 2P -395.508408858 Ry :3S 004: 3S -95.664252044 Ry :3PP004: 3P* -84.798295298 Ry :3P 004: 3P -78.879806701 Ry :3DD004: 3D* -59.857977049 Ry :3D 004: 3D -58.591817342 Ry :4S 004: 4S -18.370115005 Ry :4PP004: 4P* -14.373305350 Ry :4P 004: 4P -13.115542353 Ry :4DD004: 4D* -6.567123793 Ry :4D 004: 4D -6.349008588 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866179 0.000000 14883.119135 14888.985314 :RTO002: 2 39.247735 0.000000 34991.569681 35030.817416 :RTO003: 3 15.200742 0.000000 304.049999 319.250741 :RTO004: 4 321.198100 0.000000 350518.814565 350840.012665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213269 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001456 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001307 :DIS : CHARGE DISTANCE ( 0.0016762 for atom 1 spin 1) 0.0006625 :BIG check (qbig,qrms,qtot) 0.559D-03 0.646D-03 0.662D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10844 DISTAN 0.0002127 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004319 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0005 Expected 0.1534 Next 0.0968 All 0.9982 :INFO : Bounds 0.168D-01 0.200D+00 0.103D+01 0.168D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 1.000 PRED 0.153 NEXT 0.097 :INFO : DMIXM and Projections 0.168D-01 0.968D-01 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.544D-04 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.308D-03 ANGLE= 79.8 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213172 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.257 0.000 0.000 160.257 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.219 0.000 0.000 121.219 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.257 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.219 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.219000000 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 = 0.55079E+00 :EFG001: EFG = 0.79829 *10**21 V / m**2 V20 TOT/SRF= 0.69134 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39914 0.00000 0.00000 -0.39914 0.00000 0.00000 0.00000 -0.39914 0.00000 0.00000 -0.39914 0.00000 0.00000 0.00000 0.79829 0.00000 0.00000 0.79829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83881 *10**21 V / m**2 V20 TOT/SRF= -1.59246 -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 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 -1.83881 0.00000 0.00000 -1.83881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08135 *10**21 V / m**2 V20 TOT/SRF= 0.93648 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54068 0.00000 0.00000 -0.54068 0.00000 0.00000 0.00000 -0.54068 0.00000 0.00000 -0.54068 0.00000 0.00000 0.00000 1.08135 0.00000 0.00000 1.08135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90261E-01 :EFG004: EFG = 3.51705 *10**21 V / m**2 V20 TOT/SRF= 3.04585 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75852 0.00000 0.00000 -1.75852 0.00000 0.00000 0.00000 -1.75852 0.00000 0.00000 -1.75852 0.00000 0.00000 0.00000 3.51705 0.00000 0.00000 3.51705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.832 0.000 0.000 742.832 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 885.110 0.000 0.000 885.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654473E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214513E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214513E-02 :DEN : DENSITY INTEGRALS = -19163.457499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19856 -0.83429 v5,v5c,v5x -1.05165 -0.29133 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476546 -3.3476546 -3.3435512 -3.3435512 -3.3376850 :EIG00006: -3.3368135 -1.9686502 -1.9684078 -1.9678646 -1.9678646 :EIG00011: -1.9678072 -1.9678072 -1.9676568 -1.9676369 -1.9668369 :EIG00016: -1.9667912 -1.7310186 -1.7143507 -0.7939084 -0.6957923 :EIG00021: -0.5448012 -0.5448012 -0.5184275 -0.5097411 -0.5097411 :EIG00026: -0.4253810 -0.2545073 -0.1729445 0.2470171 0.2824085 :EIG00031: 0.2865418 0.3043122 0.3043122 0.3375053 0.3375053 :EIG00036: 0.3429778 0.3921859 0.4130474 0.4130474 0.4140539 :EIG00041: 0.4140539 0.4899002 0.5274445 0.5291284 0.5556780 :EIG00046: 0.5556780 0.5699278 0.6799501 0.7542140 0.7542140 :EIG00051: 0.7581933 0.7836387 0.8343649 0.8350003 0.8365609 :EIG00056: 0.8484982 0.8484982 0.8574671 0.8574671 0.8593099 :EIG00061: 0.8625273 0.8672113 0.8672113 0.8745819 0.8831404 :EIG00066: 0.8831404 0.9005504 0.9363556 0.9634914 0.9932346 :EIG00071: 1.0110531 1.0594975 1.0801351 1.0869664 1.0869664 :EIG00076: 1.1078677 1.1078677 1.1831332 1.2508923 1.2508923 :EIG00081: 1.2675117 1.3573906 1.4378320 1.4617488 1.4617488 :EIG00086: 1.5264207 1.5313783 1.5703302 1.5762395 1.5762395 :EIG00091: 1.6789384 1.6789384 1.6921874 1.7607782 1.8687791 :EIG00096: 1.9084223 1.9084223 1.9482942 1.9675779 1.9675779 :EIG00101: 1.9687605 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 0.369544 0.421866 2.00000000 :BAN00039: 39 0.378281 0.439449 2.00000000 :BAN00040: 40 0.401669 0.441168 2.00000000 :BAN00041: 41 0.414054 0.458039 2.00000000 :BAN00042: 42 0.440395 0.494290 2.00000000 :BAN00043: 43 0.451236 0.527447 2.00000000 :BAN00044: 44 0.460371 0.546751 1.98151052 :BAN00045: 45 0.494197 0.557232 1.93409342 :BAN00046: 46 0.496319 0.557232 1.90531266 :BAN00047: 47 0.514440 0.657656 0.09567109 :BAN00048: 48 0.517708 0.681837 0.08341231 :BAN00049: 49 0.593241 0.754214 0.00000000 :BAN00050: 50 0.593708 0.754214 0.00000000 :BAN00051: 51 0.743742 0.835727 0.00000000 :BAN00052: 52 0.783639 0.837056 0.00000000 :BAN00053: 53 0.822460 0.842419 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1948 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1691 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3957 6.1225 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.756509 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5900 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.829990 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421215 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3522 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210457 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498822 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494777 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833979576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243330211 Ry :2S 001: 2S -59.166956770 Ry :2PP001: 2P* -50.869225231 Ry :2P 001: 2P -49.951797862 Ry :3S 001: 3S -5.836465238 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.708 0.000 0.000 -582.708 :1S 002: 1S -860.072604976 Ry :2S 002: 2S -108.204982783 Ry :2PP002: 2P* -96.561543888 Ry :2P 002: 2P -93.874258713 Ry :3S 002: 3S -12.961826055 Ry :3PP002: 3P* -9.050784738 Ry :3P 002: 3P -8.681733710 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544929461 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.871 0.000 0.000 -763.871 :1S 004: 1S -2844.675262213 Ry :2S 004: 2S -451.659429384 Ry :2PP004: 2P* -425.873737917 Ry :2P 004: 2P -395.508384942 Ry :3S 004: 3S -95.664225416 Ry :3PP004: 3P* -84.798268773 Ry :3P 004: 3P -78.879780118 Ry :3DD004: 3D* -59.857950658 Ry :3D 004: 3D -58.591790923 Ry :4S 004: 4S -18.370090477 Ry :4PP004: 4P* -14.373281016 Ry :4P 004: 4P -13.115518256 Ry :4DD004: 4D* -6.567100255 Ry :4D 004: 4D -6.348985138 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866301 0.000000 14883.119133 14888.985434 :RTO002: 2 39.247827 0.000000 34991.570170 35030.817997 :RTO003: 3 15.200844 0.000000 304.050029 319.250872 :RTO004: 4 321.197133 0.000000 350518.815121 350840.012254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212151 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213172 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000776 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001961 :DIS : CHARGE DISTANCE ( 0.0017134 for atom 1 spin 1) 0.0006763 :BIG check (qbig,qrms,qtot) 0.571D-03 0.661D-03 0.676D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10696 DISTAN 0.0001893 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004311 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9454 Expected 0.0968 Next 0.0978 All 0.9947 :INFO : Bounds 0.169D-01 0.200D+00 0.102D+01 0.169D-01 :DIRM : MEMORY 8/8 RESCALE 3.980 RED 0.945 PRED 0.097 NEXT 0.098 :INFO : DMIXM and Projections 0.169D-01 0.978D-01 :DIRP : |BROYD|= 0.850D-04 |PRATT|= 0.492D-04 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.308D-03 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213181 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.124 0.000 0.000 160.124 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.239 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.124 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.124000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.239000000 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 = 0.55079E+00 :EFG001: EFG = 0.79777 *10**21 V / m**2 V20 TOT/SRF= 0.69089 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39889 0.00000 0.00000 -0.39889 0.00000 0.00000 0.00000 -0.39889 0.00000 0.00000 -0.39889 0.00000 0.00000 0.00000 0.79777 0.00000 0.00000 0.79777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83949 *10**21 V / m**2 V20 TOT/SRF= -1.59305 -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 0.91975 0.00000 0.00000 0.91975 0.00000 0.00000 0.00000 0.91975 0.00000 0.00000 0.91975 0.00000 0.00000 0.00000 -1.83949 0.00000 0.00000 -1.83949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08141 *10**21 V / m**2 V20 TOT/SRF= 0.93653 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54071 0.00000 0.00000 -0.54071 0.00000 0.00000 0.00000 -0.54071 0.00000 0.00000 -0.54071 0.00000 0.00000 0.00000 1.08141 0.00000 0.00000 1.08141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90260E-01 :EFG004: EFG = 3.51697 *10**21 V / m**2 V20 TOT/SRF= 3.04579 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75849 0.00000 0.00000 -1.75849 0.00000 0.00000 0.00000 -1.75849 0.00000 0.00000 -1.75849 0.00000 0.00000 0.00000 3.51697 0.00000 0.00000 3.51697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.830 0.000 0.000 742.830 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 885.106 0.000 0.000 885.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654443E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654443E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214536E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214536E-02 :DEN : DENSITY INTEGRALS = -19163.457522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19855 -0.83429 v5,v5c,v5x -1.05165 -0.29133 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476529 -3.3476529 -3.3435496 -3.3435496 -3.3376810 :EIG00006: -3.3368094 -1.9686497 -1.9684074 -1.9678640 -1.9678640 :EIG00011: -1.9678066 -1.9678066 -1.9676564 -1.9676365 -1.9668362 :EIG00016: -1.9667905 -1.7310200 -1.7143521 -0.7939093 -0.6957930 :EIG00021: -0.5448025 -0.5448025 -0.5184287 -0.5097424 -0.5097424 :EIG00026: -0.4253819 -0.2545069 -0.1729441 0.2470166 0.2824093 :EIG00031: 0.2865408 0.3043114 0.3043114 0.3375068 0.3375068 :EIG00036: 0.3429780 0.3921870 0.4130486 0.4130486 0.4140534 :EIG00041: 0.4140534 0.4899030 0.5274456 0.5291306 0.5556800 :EIG00046: 0.5556800 0.5699291 0.6799500 0.7542152 0.7542152 :EIG00051: 0.7581931 0.7836379 0.8343653 0.8349989 0.8365608 :EIG00056: 0.8484969 0.8484969 0.8574658 0.8574658 0.8593085 :EIG00061: 0.8625262 0.8672100 0.8672100 0.8745806 0.8831391 :EIG00066: 0.8831391 0.9005492 0.9363549 0.9634904 0.9932343 :EIG00071: 1.0110519 1.0594976 1.0801349 1.0869661 1.0869661 :EIG00076: 1.1078671 1.1078671 1.1831329 1.2508920 1.2508920 :EIG00081: 1.2675115 1.3573904 1.4378323 1.4617484 1.4617484 :EIG00086: 1.5264214 1.5313774 1.5703308 1.5762398 1.5762398 :EIG00091: 1.6789378 1.6789378 1.6921876 1.7607781 1.8687791 :EIG00096: 1.9084222 1.9084222 1.9482939 1.9675777 1.9675777 :EIG00101: 1.9687599 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 0.369544 0.421865 2.00000000 :BAN00039: 39 0.378281 0.439451 2.00000000 :BAN00040: 40 0.401669 0.441170 2.00000000 :BAN00041: 41 0.414053 0.458040 2.00000000 :BAN00042: 42 0.440397 0.494293 2.00000000 :BAN00043: 43 0.451238 0.527448 2.00000000 :BAN00044: 44 0.460371 0.546753 1.98150955 :BAN00045: 45 0.494199 0.557234 1.93409156 :BAN00046: 46 0.496321 0.557234 1.90531027 :BAN00047: 47 0.514441 0.657657 0.09567289 :BAN00048: 48 0.517710 0.681837 0.08341573 :BAN00049: 49 0.593242 0.754215 0.00000000 :BAN00050: 50 0.593710 0.754215 0.00000000 :BAN00051: 51 0.743743 0.835726 0.00000000 :BAN00052: 52 0.783638 0.837055 0.00000000 :BAN00053: 53 0.822459 0.842418 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1948 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1691 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3957 6.1224 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.757310 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5900 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.830015 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421215 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3522 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210454 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498826 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494685 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833935588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243326737 Ry :2S 001: 2S -59.166953645 Ry :2PP001: 2P* -50.869222054 Ry :2P 001: 2P -49.951794689 Ry :3S 001: 3S -5.836462743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.711 0.000 0.000 -582.711 :1S 002: 1S -860.072604774 Ry :2S 002: 2S -108.204982575 Ry :2PP002: 2P* -96.561543690 Ry :2P 002: 2P -93.874258513 Ry :3S 002: 3S -12.961825505 Ry :3PP002: 3P* -9.050784186 Ry :3P 002: 3P -8.681733151 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544929190 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.863 0.000 0.000 -763.863 :1S 004: 1S -2844.675263086 Ry :2S 004: 2S -451.659430316 Ry :2PP004: 2P* -425.873738834 Ry :2P 004: 2P -395.508385864 Ry :3S 004: 3S -95.664226517 Ry :3PP004: 3P* -84.798269866 Ry :3P 004: 3P -78.879781221 Ry :3DD004: 3D* -59.857951734 Ry :3D 004: 3D -58.591792002 Ry :4S 004: 4S -18.370091795 Ry :4PP004: 4P* -14.373282337 Ry :4P 004: 4P -13.115519584 Ry :4DD004: 4D* -6.567101590 Ry :4D 004: 4D -6.348986474 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866293 0.000000 14883.119128 14888.985421 :RTO002: 2 39.247814 0.000000 34991.570203 35030.818017 :RTO003: 3 15.200840 0.000000 304.050027 319.250868 :RTO004: 4 321.197159 0.000000 350518.815097 350840.012257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212147 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213181 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001934 :DIS : CHARGE DISTANCE ( 0.0016984 for atom 1 spin 1) 0.0006718 :BIG check (qbig,qrms,qtot) 0.566D-03 0.656D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10689 DISTAN 0.0001867 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004272 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9889 Expected 0.0978 Next 0.0976 All 0.9910 :INFO : Bounds 0.170D-01 0.200D+00 0.102D+01 0.170D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 0.989 PRED 0.098 NEXT 0.098 :INFO : DMIXM and Projections 0.170D-01 0.976D-01 :DIRP : |BROYD|= 0.871D-04 |PRATT|= 0.495D-04 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.309D-03 ANGLE= 100.1 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.119 0.000 0.000 160.119 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.243 0.000 0.000 121.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.119 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.243000000 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 = 0.55079E+00 :EFG001: EFG = 0.79848 *10**21 V / m**2 V20 TOT/SRF= 0.69150 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39924 0.00000 0.00000 -0.39924 0.00000 0.00000 0.00000 -0.39924 0.00000 0.00000 -0.39924 0.00000 0.00000 0.00000 0.79848 0.00000 0.00000 0.79848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83831 *10**21 V / m**2 V20 TOT/SRF= -1.59202 -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 0.91915 0.00000 0.00000 0.91915 0.00000 0.00000 0.00000 0.91915 0.00000 0.00000 0.91915 0.00000 0.00000 0.00000 -1.83831 0.00000 0.00000 -1.83831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08146 *10**21 V / m**2 V20 TOT/SRF= 0.93657 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 -0.54073 0.00000 0.00000 -0.54073 0.00000 0.00000 0.00000 1.08146 0.00000 0.00000 1.08146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90264E-01 :EFG004: EFG = 3.51747 *10**21 V / m**2 V20 TOT/SRF= 3.04622 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75874 0.00000 0.00000 -1.75874 0.00000 0.00000 0.00000 -1.75874 0.00000 0.00000 -1.75874 0.00000 0.00000 0.00000 3.51747 0.00000 0.00000 3.51747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.837 0.000 0.000 742.837 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4018460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214515E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214515E-02 :DEN : DENSITY INTEGRALS = -19163.457745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19856 -0.83429 v5,v5c,v5x -1.05165 -0.29134 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476573 -3.3476573 -3.3435539 -3.3435539 -3.3376896 :EIG00006: -3.3368181 -1.9686491 -1.9684067 -1.9678635 -1.9678635 :EIG00011: -1.9678062 -1.9678062 -1.9676557 -1.9676358 -1.9668359 :EIG00016: -1.9667902 -1.7310161 -1.7143481 -0.7939076 -0.6957921 :EIG00021: -0.5447987 -0.5447987 -0.5184255 -0.5097386 -0.5097386 :EIG00026: -0.4253797 -0.2545084 -0.1729451 0.2470172 0.2824070 :EIG00031: 0.2865425 0.3043129 0.3043129 0.3375029 0.3375029 :EIG00036: 0.3429764 0.3921829 0.4130452 0.4130452 0.4140539 :EIG00041: 0.4140539 0.4898965 0.5274418 0.5291257 0.5556750 :EIG00046: 0.5556750 0.5699251 0.6799499 0.7542127 0.7542127 :EIG00051: 0.7581941 0.7836402 0.8343636 0.8350032 0.8365608 :EIG00056: 0.8485012 0.8485012 0.8574697 0.8574697 0.8593128 :EIG00061: 0.8625293 0.8672141 0.8672141 0.8745845 0.8831434 :EIG00066: 0.8831434 0.9005525 0.9363573 0.9634931 0.9932355 :EIG00071: 1.0110554 1.0594967 1.0801355 1.0869665 1.0869665 :EIG00076: 1.1078685 1.1078685 1.1831337 1.2508925 1.2508925 :EIG00081: 1.2675117 1.3573905 1.4378316 1.4617491 1.4617491 :EIG00086: 1.5264193 1.5313791 1.5703292 1.5762385 1.5762385 :EIG00091: 1.6789390 1.6789390 1.6921856 1.7607781 1.8687786 :EIG00096: 1.9084217 1.9084217 1.9482948 1.9675780 1.9675780 :EIG00101: 1.9687609 1.9910413 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369542 0.421866 2.00000000 :BAN00039: 39 0.378281 0.439446 2.00000000 :BAN00040: 40 0.401670 0.441164 2.00000000 :BAN00041: 41 0.414054 0.458035 2.00000000 :BAN00042: 42 0.440392 0.494286 2.00000000 :BAN00043: 43 0.451234 0.527445 2.00000000 :BAN00044: 44 0.460370 0.546749 1.98151076 :BAN00045: 45 0.494194 0.557229 1.93409561 :BAN00046: 46 0.496316 0.557229 1.90531286 :BAN00047: 47 0.514438 0.657655 0.09566886 :BAN00048: 48 0.517705 0.681837 0.08340863 :BAN00049: 49 0.593238 0.754213 0.00000000 :BAN00050: 50 0.593706 0.754213 0.00000000 :BAN00051: 51 0.743741 0.835730 0.00000000 :BAN00052: 52 0.783640 0.837059 0.00000000 :BAN00053: 53 0.822462 0.842422 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1949 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1691 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3957 6.1225 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.755832 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5899 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.829895 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421219 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3522 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210449 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494852 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834017815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243331850 Ry :2S 001: 2S -59.166958213 Ry :2PP001: 2P* -50.869226663 Ry :2P 001: 2P -49.951799295 Ry :3S 001: 3S -5.836468479 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.706 0.000 0.000 -582.706 :1S 002: 1S -860.072602739 Ry :2S 002: 2S -108.204980985 Ry :2PP002: 2P* -96.561542020 Ry :2P 002: 2P -93.874256854 Ry :3S 002: 3S -12.961824911 Ry :3PP002: 3P* -9.050783602 Ry :3P 002: 3P -8.681732587 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544931928 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.856 0.000 0.000 -763.856 :1S 004: 1S -2844.675259719 Ry :2S 004: 2S -451.659426676 Ry :2PP004: 2P* -425.873735254 Ry :2P 004: 2P -395.508382263 Ry :3S 004: 3S -95.664222369 Ry :3PP004: 3P* -84.798265742 Ry :3P 004: 3P -78.879777073 Ry :3DD004: 3D* -59.857947653 Ry :3D 004: 3D -58.591787912 Ry :4S 004: 4S -18.370087336 Ry :4PP004: 4P* -14.373277884 Ry :4P 004: 4P -13.115515131 Ry :4DD004: 4D* -6.567097158 Ry :4D 004: 4D -6.348982044 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866328 0.000000 14883.119105 14888.985432 :RTO002: 2 39.247809 0.000000 34991.570151 35030.817961 :RTO003: 3 15.200854 0.000000 304.050031 319.250885 :RTO004: 4 321.197040 0.000000 350518.815172 350840.012212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002033 :DIS : CHARGE DISTANCE ( 0.0017330 for atom 1 spin 1) 0.0006842 :BIG check (qbig,qrms,qtot) 0.578D-03 0.669D-03 0.684D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10693 DISTAN 0.0001922 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004356 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0245 Expected 0.0976 Next 0.0952 All 1.0199 :INFO : Bounds 0.167D-01 0.200D+00 0.105D+01 0.167D-01 :DIRM : MEMORY 8/8 RESCALE 4.031 RED 1.024 PRED 0.098 NEXT 0.095 :INFO : DMIXM and Projections 0.167D-01 0.952D-01 :DIRP : |BROYD|= 0.810D-04 |PRATT|= 0.500D-04 ANGLE= 124.7 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.309D-03 ANGLE= 101.8 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.131 0.000 0.000 160.131 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.238 0.000 0.000 121.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.131 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.238000000 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 = 0.55077E+00 :EFG001: EFG = 0.79916 *10**21 V / m**2 V20 TOT/SRF= 0.69209 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39958 0.00000 0.00000 -0.39958 0.00000 0.00000 0.00000 -0.39958 0.00000 0.00000 -0.39958 0.00000 0.00000 0.00000 0.79916 0.00000 0.00000 0.79916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83711 *10**21 V / m**2 V20 TOT/SRF= -1.59098 -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 0.91856 0.00000 0.00000 0.91856 0.00000 0.00000 0.00000 0.91856 0.00000 0.00000 0.91856 0.00000 0.00000 0.00000 -1.83711 0.00000 0.00000 -1.83711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.08143 *10**21 V / m**2 V20 TOT/SRF= 0.93654 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54071 0.00000 0.00000 -0.54071 0.00000 0.00000 0.00000 -0.54071 0.00000 0.00000 -0.54071 0.00000 0.00000 0.00000 1.08143 0.00000 0.00000 1.08143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90268E-01 :EFG004: EFG = 3.51747 *10**21 V / m**2 V20 TOT/SRF= 3.04622 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75873 0.00000 0.00000 -1.75873 0.00000 0.00000 0.00000 -1.75873 0.00000 0.00000 -1.75873 0.00000 0.00000 0.00000 3.51747 0.00000 0.00000 3.51747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.994 0.000 0.000 742.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.082 0.000 0.000 885.082 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214503E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214503E-02 :DEN : DENSITY INTEGRALS = -19163.458485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19856 -0.83429 v5,v5c,v5x -1.05166 -0.29135 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476647 -3.3476647 -3.3435613 -3.3435613 -3.3377007 :EIG00006: -3.3368292 -1.9686431 -1.9684008 -1.9678578 -1.9678578 :EIG00011: -1.9678005 -1.9678005 -1.9676498 -1.9676298 -1.9668302 :EIG00016: -1.9667845 -1.7310104 -1.7143425 -0.7939047 -0.6957900 :EIG00021: -0.5447933 -0.5447933 -0.5184208 -0.5097330 -0.5097330 :EIG00026: -0.4253762 -0.2545104 -0.1729454 0.2470183 0.2824041 :EIG00031: 0.2865454 0.3043156 0.3043156 0.3374975 0.3374975 :EIG00036: 0.3429730 0.3921750 0.4130403 0.4130403 0.4140551 :EIG00041: 0.4140551 0.4898879 0.5274343 0.5291200 0.5556675 :EIG00046: 0.5556675 0.5699176 0.6799505 0.7542103 0.7542103 :EIG00051: 0.7581957 0.7836440 0.8343601 0.8350094 0.8365609 :EIG00056: 0.8485075 0.8485075 0.8574755 0.8574755 0.8593189 :EIG00061: 0.8625339 0.8672200 0.8672200 0.8745904 0.8831497 :EIG00066: 0.8831497 0.9005575 0.9363607 0.9634971 0.9932378 :EIG00071: 1.0110606 1.0594947 1.0801374 1.0869668 1.0869668 :EIG00076: 1.1078704 1.1078704 1.1831354 1.2508936 1.2508936 :EIG00081: 1.2675122 1.3573903 1.4378318 1.4617499 1.4617499 :EIG00086: 1.5264163 1.5313821 1.5703271 1.5762360 1.5762360 :EIG00091: 1.6789412 1.6789412 1.6921809 1.7607783 1.8687774 :EIG00096: 1.9084205 1.9084205 1.9482967 1.9675788 1.9675788 :EIG00101: 1.9687621 1.9910427 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369540 0.421868 2.00000000 :BAN00039: 39 0.378279 0.439438 2.00000000 :BAN00040: 40 0.401671 0.441156 2.00000000 :BAN00041: 41 0.414055 0.458027 2.00000000 :BAN00042: 42 0.440384 0.494277 2.00000000 :BAN00043: 43 0.451229 0.527437 2.00000000 :BAN00044: 44 0.460369 0.546744 1.98151183 :BAN00045: 45 0.494186 0.557222 1.93410461 :BAN00046: 46 0.496308 0.557222 1.90531508 :BAN00047: 47 0.514433 0.657652 0.09566649 :BAN00048: 48 0.517698 0.681837 0.08340199 :BAN00049: 49 0.593230 0.754210 0.00000000 :BAN00050: 50 0.593698 0.754210 0.00000000 :BAN00051: 51 0.743739 0.835735 0.00000000 :BAN00052: 52 0.783644 0.837065 0.00000000 :BAN00053: 53 0.822467 0.842428 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1949 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1691 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3957 6.1225 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.754438 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5398 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5899 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.829542 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421224 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3522 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210458 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498800 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495045 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834033380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243334963 Ry :2S 001: 2S -59.166961974 Ry :2PP001: 2P* -50.869230249 Ry :2P 001: 2P -49.951802899 Ry :3S 001: 3S -5.836476866 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.798 0.000 0.000 -582.798 :1S 002: 1S -860.072593704 Ry :2S 002: 2S -108.204973011 Ry :2PP002: 2P* -96.561533878 Ry :2P 002: 2P -93.874248735 Ry :3S 002: 3S -12.961818772 Ry :3PP002: 3P* -9.050777502 Ry :3P 002: 3P -8.681726529 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934164 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.849 0.000 0.000 -763.849 :1S 004: 1S -2844.675253825 Ry :2S 004: 2S -451.659420557 Ry :2PP004: 2P* -425.873729185 Ry :2P 004: 2P -395.508376177 Ry :3S 004: 3S -95.664215864 Ry :3PP004: 3P* -84.798259255 Ry :3P 004: 3P -78.879770571 Ry :3DD004: 3D* -59.857941197 Ry :3D 004: 3D -58.591781451 Ry :4S 004: 4S -18.370080732 Ry :4PP004: 4P* -14.373271295 Ry :4P 004: 4P -13.115508556 Ry :4DD004: 4D* -6.567090632 Ry :4D 004: 4D -6.348975525 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866398 0.000000 14883.119014 14888.985412 :RTO002: 2 39.247723 0.000000 34991.570053 35030.817776 :RTO003: 3 15.200869 0.000000 304.050036 319.250905 :RTO004: 4 321.196870 0.000000 350518.815178 350840.012048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8256862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212235 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000666 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002167 :DIS : CHARGE DISTANCE ( 0.0017878 for atom 1 spin 1) 0.0007078 :BIG check (qbig,qrms,qtot) 0.596D-03 0.691D-03 0.708D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10694 DISTAN 0.0001993 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004490 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.0338 Expected 0.0952 Next 0.0913 All 1.0309 :INFO : Bounds 0.162D-01 0.200D+00 0.110D+01 0.162D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 1.034 PRED 0.095 NEXT 0.091 :INFO : DMIXM and Projections 0.162D-01 0.913D-01 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.503D-04 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.309D-03 ANGLE= 76.0 DEGREES MSEC1 MIXING SCHEME WITH 0.016 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.196 0.000 0.000 160.196 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.233 0.000 0.000 121.233 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.196 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.233 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.196000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.233000000 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 = 0.55078E+00 :EFG001: EFG = 0.79889 *10**21 V / m**2 V20 TOT/SRF= 0.69186 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39944 0.00000 0.00000 -0.39944 0.00000 0.00000 0.00000 -0.39944 0.00000 0.00000 -0.39944 0.00000 0.00000 0.00000 0.79889 0.00000 0.00000 0.79889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83764 *10**21 V / m**2 V20 TOT/SRF= -1.59144 -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 0.91882 0.00000 0.00000 0.91882 0.00000 0.00000 0.00000 0.91882 0.00000 0.00000 0.91882 0.00000 0.00000 0.00000 -1.83764 0.00000 0.00000 -1.83764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.08144 *10**21 V / m**2 V20 TOT/SRF= 0.93656 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 1.08144 0.00000 0.00000 1.08144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90266E-01 :EFG004: EFG = 3.51743 *10**21 V / m**2 V20 TOT/SRF= 3.04618 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75872 0.00000 0.00000 -1.75872 0.00000 0.00000 0.00000 -1.75872 0.00000 0.00000 -1.75872 0.00000 0.00000 0.00000 3.51743 0.00000 0.00000 3.51743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.934 0.000 0.000 742.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4018762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214507E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214507E-02 :DEN : DENSITY INTEGRALS = -19163.458174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19856 -0.83429 v5,v5c,v5x -1.05166 -0.29134 -0.76032 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476612 -3.3476612 -3.3435579 -3.3435579 -3.3376957 :EIG00006: -3.3368241 -1.9686456 -1.9684032 -1.9678602 -1.9678602 :EIG00011: -1.9678029 -1.9678029 -1.9676522 -1.9676323 -1.9668326 :EIG00016: -1.9667869 -1.7310128 -1.7143448 -0.7939062 -0.6957914 :EIG00021: -0.5447956 -0.5447956 -0.5184227 -0.5097353 -0.5097353 :EIG00026: -0.4253777 -0.2545096 -0.1729454 0.2470177 0.2824054 :EIG00031: 0.2865437 0.3043141 0.3043141 0.3374999 0.3374999 :EIG00036: 0.3429745 0.3921786 0.4130424 0.4130424 0.4140542 :EIG00041: 0.4140542 0.4898918 0.5274378 0.5291226 0.5556708 :EIG00046: 0.5556708 0.5699210 0.6799502 0.7542114 0.7542114 :EIG00051: 0.7581951 0.7836424 0.8343617 0.8350068 0.8365608 :EIG00056: 0.8485049 0.8485049 0.8574731 0.8574731 0.8593164 :EIG00061: 0.8625320 0.8672176 0.8672176 0.8745879 0.8831471 :EIG00066: 0.8831471 0.9005554 0.9363593 0.9634954 0.9932368 :EIG00071: 1.0110584 1.0594956 1.0801365 1.0869667 1.0869667 :EIG00076: 1.1078695 1.1078695 1.1831346 1.2508931 1.2508931 :EIG00081: 1.2675119 1.3573904 1.4378318 1.4617495 1.4617495 :EIG00086: 1.5264176 1.5313808 1.5703280 1.5762371 1.5762371 :EIG00091: 1.6789401 1.6789401 1.6921830 1.7607782 1.8687779 :EIG00096: 1.9084210 1.9084210 1.9482959 1.9675784 1.9675784 :EIG00101: 1.9687616 1.9910421 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369541 0.421867 2.00000000 :BAN00039: 39 0.378280 0.439442 2.00000000 :BAN00040: 40 0.401670 0.441159 2.00000000 :BAN00041: 41 0.414054 0.458031 2.00000000 :BAN00042: 42 0.440387 0.494281 2.00000000 :BAN00043: 43 0.451231 0.527440 2.00000000 :BAN00044: 44 0.460369 0.546746 1.98151153 :BAN00045: 45 0.494190 0.557225 1.93410092 :BAN00046: 46 0.496312 0.557225 1.90531472 :BAN00047: 47 0.514436 0.657654 0.09566772 :BAN00048: 48 0.517701 0.681837 0.08340511 :BAN00049: 49 0.593233 0.754211 0.00000000 :BAN00050: 50 0.593701 0.754211 0.00000000 :BAN00051: 51 0.743740 0.835733 0.00000000 :BAN00052: 52 0.783642 0.837063 0.00000000 :BAN00053: 53 0.822465 0.842425 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 57.788911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.976710.003646.4848 0.2754 3.4934 6.5102 0.0000 9.380524.9426 8.0923 4.0694 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.8894 0.4147 3.9413 0.3722 46.4124 0.3839 0.2693 0.3794 :VZZ001: EFG INSIDE SPHERE 1 = 581.845041 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 19.310285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0923 6.247410.8325 0.1147 0.7285 5.5189 0.0000 2.2835 2.0441 2.0639 4.4409 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 :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.9795 0.4037 6.2346 0.3778 0.8716 0.3915 0.1143 0.3799 :VZZ002: EFG INSIDE SPHERE 2 = 338.282016 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 32.081430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.354328.6550 0.7043 0.3209 2.896125.7589 0.0000 0.2045 0.2178 0.0865 0.1954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.4971 0.3937 28.4844 0.3555 0.6744 0.3787 0.3119 0.3786 :VZZ003: EFG INSIDE SPHERE 3 = 449.976430 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 59.467208 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.520521.355829.4495 1.8931 4.6274 0.0000 8.4536 6.6049 2.0606 4.2367 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.2165 0.4268 1.7490 0.3646 21.3360 0.3672 29.4434 0.4072 :VZZ004: EFG INSIDE SPHERE 4 = 5.153670 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 110.478293 :SUM : SUM OF EIGENVALUES = -81.834025210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243333732 Ry :2S 001: 2S -59.166960280 Ry :2PP001: 2P* -50.869228654 Ry :2P 001: 2P -49.951801294 Ry :3S 001: 3S -5.836473002 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.763 0.000 0.000 -582.763 :1S 002: 1S -860.072596890 Ry :2S 002: 2S -108.204975864 Ry :2PP002: 2P* -96.561536776 Ry :2P 002: 2P -93.874251627 Ry :3S 002: 3S -12.961821310 Ry :3PP002: 3P* -9.050780028 Ry :3P 002: 3P -8.681729046 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934510 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.858 0.000 0.000 -763.858 :1S 004: 1S -2844.675256634 Ry :2S 004: 2S -451.659423389 Ry :2PP004: 2P* -425.873732011 Ry :2P 004: 2P -395.508379005 Ry :3S 004: 3S -95.664218723 Ry :3PP004: 3P* -84.798262113 Ry :3P 004: 3P -78.879773429 Ry :3DD004: 3D* -59.857944054 Ry :3D 004: 3D -58.591784308 Ry :4S 004: 4S -18.370083506 Ry :4PP004: 4P* -14.373274060 Ry :4P 004: 4P -13.115511311 Ry :4DD004: 4D* -6.567093359 Ry :4D 004: 4D -6.348978248 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16.634871 0.000000 14883.119058 14899.753928 :RTO002: 2 82.584285 0.000000 34991.570090 35074.154374 :RTO003: 3 21.816316 0.000000 304.050035 325.866351 :RTO004: 4 368.494317 0.000000 350518.815181 350887.309498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 109.1906040 :NTO001: TOTAL CHARGE IN SPHERE 1 = 69.7880669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 37.3095245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 34.0814302 :NTO004: TOTAL CHARGE IN SPHERE 4 = 105.4646970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 602.47804 0.41163 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 32.7908400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.8901797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 19.2865970 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 36.4745717 :DIS : CHARGE DISTANCE (36.4745717 for atom 4 spin 1) 23.6105471 :BIG check (qbig,qrms,qtot) 0.122D+02 0.187D+02 0.236D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10694 DISTAN 12.6350682 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 11.3663648 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction ******** Expected 0.0913 Next 0.0001 All ******** :INFO : Bounds 0.809D-02 0.200D+00 0.100D+03 0.809D-02 :DIRM : MEMORY 8/8 RESCALE 3.829 RED ******** PRED 0.091 NEXT 0.000 :INFO : DMIXM and Projections 0.809D-02 0.669D-04 :DIRP : |BROYD|= 0.481D-03 |PRATT|= 0.152D+01 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.883D-03 |PRATT|= 0.414D+01 ANGLE= 80.0 DEGREES MSEC1 MIXING SCHEME WITH 0.008 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.171 0.000 0.000 160.171 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.236 0.000 0.000 121.236 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.171 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.236 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.236000000 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 = 0.55081E+00 :EFG001: EFG = 0.80760 *10**21 V / m**2 V20 TOT/SRF= 0.69940 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40380 0.00000 0.00000 -0.40380 0.00000 0.00000 0.00000 -0.40380 0.00000 0.00000 -0.40380 0.00000 0.00000 0.00000 0.80760 0.00000 0.00000 0.80760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83629 *10**21 V / m**2 V20 TOT/SRF= -1.59027 -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 0.91814 0.00000 0.00000 0.91814 0.00000 0.00000 0.00000 0.91814 0.00000 0.00000 0.91814 0.00000 0.00000 0.00000 -1.83629 0.00000 0.00000 -1.83629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08052 *10**21 V / m**2 V20 TOT/SRF= 0.93576 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 1.08052 0.00000 0.00000 1.08052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90249E-01 :EFG004: EFG = 3.51470 *10**21 V / m**2 V20 TOT/SRF= 3.04382 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75735 0.00000 0.00000 -1.75735 0.00000 0.00000 0.00000 -1.75735 0.00000 0.00000 -1.75735 0.00000 0.00000 0.00000 3.51470 0.00000 0.00000 3.51470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.670 0.000 0.000 742.670 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 885.358 0.000 0.000 885.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654648E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654648E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214434E-02 :DEN : DENSITY INTEGRALS = -19163.460140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05159 -0.29127 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475897 -3.3475897 -3.3434862 -3.3434862 -3.3376553 :EIG00006: -3.3367837 -1.9686447 -1.9684023 -1.9678590 -1.9678590 :EIG00011: -1.9678017 -1.9678017 -1.9676514 -1.9676314 -1.9668314 :EIG00016: -1.9667857 -1.7310279 -1.7143600 -0.7939120 -0.6957935 :EIG00021: -0.5448114 -0.5448114 -0.5184359 -0.5097513 -0.5097513 :EIG00026: -0.4253860 -0.2544953 -0.1729362 0.2470220 0.2824229 :EIG00031: 0.2865382 0.3043083 0.3043083 0.3375274 0.3375274 :EIG00036: 0.3430035 0.3922442 0.4130686 0.4130686 0.4140553 :EIG00041: 0.4140553 0.4899282 0.5275082 0.5291496 0.5557091 :EIG00046: 0.5557091 0.5699935 0.6799554 0.7542300 0.7542300 :EIG00051: 0.7581930 0.7836331 0.8343950 0.8349915 0.8365637 :EIG00056: 0.8484901 0.8484901 0.8574610 0.8574610 0.8593020 :EIG00061: 0.8625241 0.8672053 0.8672053 0.8745763 0.8831325 :EIG00066: 0.8831325 0.9005401 0.9363543 0.9634851 0.9932325 :EIG00071: 1.0110420 1.0595060 1.0801323 1.0869713 1.0869713 :EIG00076: 1.1078659 1.1078659 1.1831305 1.2508953 1.2508953 :EIG00081: 1.2675115 1.3573958 1.4378367 1.4617520 1.4617520 :EIG00086: 1.5264388 1.5313747 1.5703360 1.5762487 1.5762487 :EIG00091: 1.6789373 1.6789373 1.6922030 1.7607821 1.8687810 :EIG00096: 1.9084269 1.9084269 1.9482905 1.9675795 1.9675795 :EIG00101: 1.9687600 1.9910451 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369565 0.421868 2.00000000 :BAN00039: 39 0.378297 0.439482 2.00000000 :BAN00040: 40 0.401670 0.441200 2.00000000 :BAN00041: 41 0.414055 0.458088 2.00000000 :BAN00042: 42 0.440431 0.494319 2.00000000 :BAN00043: 43 0.451261 0.527511 2.00000000 :BAN00044: 44 0.460381 0.546770 1.98152119 :BAN00045: 45 0.494251 0.557262 1.93406776 :BAN00046: 46 0.496359 0.557262 1.90534780 :BAN00047: 47 0.514482 0.657677 0.09565883 :BAN00048: 48 0.517748 0.681846 0.08340442 :BAN00049: 49 0.593290 0.754230 0.00000000 :BAN00050: 50 0.593757 0.754230 0.00000000 :BAN00051: 51 0.743756 0.835721 0.00000000 :BAN00052: 52 0.783633 0.837048 0.00000000 :BAN00053: 53 0.822456 0.842412 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1945 0.0261 2.1184 4.3053 0.0000 1.2971 1.2700 1.1690 2.4584 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1221 0.4812 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.746689 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602910.0174 0.0102 0.5399 1.0630 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5900 0.3955 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.831767 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421202 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210467 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498870 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494637 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832628733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243262676 Ry :2S 001: 2S -59.166891677 Ry :2PP001: 2P* -50.869159665 Ry :2P 001: 2P -49.951732344 Ry :3S 001: 3S -5.836410880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.658 0.000 0.000 -582.658 :1S 002: 1S -860.072600048 Ry :2S 002: 2S -108.204976918 Ry :2PP002: 2P* -96.561538151 Ry :2P 002: 2P -93.874252960 Ry :3S 002: 3S -12.961820516 Ry :3PP002: 3P* -9.050779230 Ry :3P 002: 3P -8.681728232 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544913326 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.113 0.000 0.000 -764.113 :1S 004: 1S -2844.675266530 Ry :2S 004: 2S -451.659433736 Ry :2PP004: 2P* -425.873742279 Ry :2P 004: 2P -395.508389302 Ry :3S 004: 3S -95.664229639 Ry :3PP004: 3P* -84.798272999 Ry :3P 004: 3P -78.879784348 Ry :3DD004: 3D* -59.857954902 Ry :3D 004: 3D -58.591795166 Ry :4S 004: 4S -18.370095560 Ry :4PP004: 4P* -14.373286217 Ry :4P 004: 4P -13.115523589 Ry :4DD004: 4D* -6.567105929 Ry :4D 004: 4D -6.348990861 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866139 0.000000 14883.118750 14888.984889 :RTO002: 2 39.247780 0.000000 34991.569923 35030.817703 :RTO003: 3 15.200782 0.000000 304.050012 319.250793 :RTO004: 4 321.197273 0.000000 350518.814945 350840.012218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8258005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212015 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213318 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001642 :DIS : CHARGE DISTANCE ( 0.0014285 for atom 1 spin 1) 0.0005831 :BIG check (qbig,qrms,qtot) 0.476D-03 0.557D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10742 DISTAN 0.0001851 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003732 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.1088 All 0.0000 :INFO : Bounds 0.162D-01 0.200D+00 0.919D+00 0.162D-01 :DIRM : MEMORY 8/8 RESCALE 3.834 RED 0.000 PRED 0.000 NEXT 0.109 :INFO : DMIXM and Projections 0.162D-01 0.109D+00 :DIRP : |BROYD|= 0.458D-03 |PRATT|= 0.445D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.816D-03 |PRATT|= 0.257D-03 ANGLE= 89.8 DEGREES MSEC1 MIXING SCHEME WITH 0.016 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213143 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.012 0.000 0.000 160.012 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.245 0.000 0.000 121.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.012 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.012000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.245000000 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 = 0.55078E+00 :EFG001: EFG = 0.80018 *10**21 V / m**2 V20 TOT/SRF= 0.69298 -0.03491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40009 0.00000 0.00000 -0.40009 0.00000 0.00000 0.00000 -0.40009 0.00000 0.00000 -0.40009 0.00000 0.00000 0.00000 0.80018 0.00000 0.00000 0.80018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83749 *10**21 V / m**2 V20 TOT/SRF= -1.59131 -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 0.91874 0.00000 0.00000 0.91874 0.00000 0.00000 0.00000 0.91874 0.00000 0.00000 0.91874 0.00000 0.00000 0.00000 -1.83749 0.00000 0.00000 -1.83749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.08144 *10**21 V / m**2 V20 TOT/SRF= 0.93656 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 1.08144 0.00000 0.00000 1.08144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90266E-01 :EFG004: EFG = 3.51742 *10**21 V / m**2 V20 TOT/SRF= 3.04618 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75871 0.00000 0.00000 -1.75871 0.00000 0.00000 0.00000 -1.75871 0.00000 0.00000 -1.75871 0.00000 0.00000 0.00000 3.51742 0.00000 0.00000 3.51742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.903 0.000 0.000 742.903 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 885.065 0.000 0.000 885.065 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654476E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654476E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214503E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214503E-02 :DEN : DENSITY INTEGRALS = -19163.458383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19856 -0.83429 v5,v5c,v5x -1.05165 -0.29134 -0.76032 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96934 -0.63483 v5,v5c,v5x 0.33452 0.96934 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476572 -3.3476572 -3.3435539 -3.3435539 -3.3376967 :EIG00006: -3.3368252 -1.9686488 -1.9684064 -1.9678633 -1.9678633 :EIG00011: -1.9678060 -1.9678060 -1.9676554 -1.9676354 -1.9668357 :EIG00016: -1.9667900 -1.7310117 -1.7143437 -0.7939058 -0.6957910 :EIG00021: -0.5447949 -0.5447949 -0.5184219 -0.5097346 -0.5097346 :EIG00026: -0.4253771 -0.2545099 -0.1729463 0.2470181 0.2824052 :EIG00031: 0.2865439 0.3043144 0.3043144 0.3375001 0.3375001 :EIG00036: 0.3429761 0.3921826 0.4130426 0.4130426 0.4140547 :EIG00041: 0.4140547 0.4898916 0.5274421 0.5291222 0.5556716 :EIG00046: 0.5556716 0.5699255 0.6799500 0.7542111 0.7542111 :EIG00051: 0.7581952 0.7836430 0.8343634 0.8350086 0.8365608 :EIG00056: 0.8485066 0.8485066 0.8574748 0.8574748 0.8593181 :EIG00061: 0.8625335 0.8672195 0.8672195 0.8745897 0.8831490 :EIG00066: 0.8831490 0.9005556 0.9363609 0.9634958 0.9932374 :EIG00071: 1.0110587 1.0594961 1.0801362 1.0869671 1.0869671 :EIG00076: 1.1078700 1.1078700 1.1831343 1.2508932 1.2508932 :EIG00081: 1.2675119 1.3573906 1.4378311 1.4617497 1.4617497 :EIG00086: 1.5264181 1.5313805 1.5703275 1.5762375 1.5762375 :EIG00091: 1.6789400 1.6789400 1.6921835 1.7607783 1.8687778 :EIG00096: 1.9084211 1.9084211 1.9482957 1.9675781 1.9675781 :EIG00101: 1.9687617 1.9910430 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369541 0.421867 2.00000000 :BAN00039: 39 0.378281 0.439443 2.00000000 :BAN00040: 40 0.401671 0.441160 2.00000000 :BAN00041: 41 0.414055 0.458034 2.00000000 :BAN00042: 42 0.440389 0.494281 2.00000000 :BAN00043: 43 0.451231 0.527445 2.00000000 :BAN00044: 44 0.460369 0.546746 1.98151327 :BAN00045: 45 0.494193 0.557226 1.93409959 :BAN00046: 46 0.496313 0.557226 1.90531989 :BAN00047: 47 0.514438 0.657654 0.09566524 :BAN00048: 48 0.517703 0.681837 0.08340200 :BAN00049: 49 0.593236 0.754211 0.00000000 :BAN00050: 50 0.593704 0.754211 0.00000000 :BAN00051: 51 0.743740 0.835735 0.00000000 :BAN00052: 52 0.783643 0.837064 0.00000000 :BAN00053: 53 0.822466 0.842427 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1949 0.0261 2.1184 4.3053 0.0000 1.2971 1.2702 1.1691 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3957 6.1225 0.4811 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.753508 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.602810.0174 0.0102 0.5399 1.0629 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3712 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5899 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.829852 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421223 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3522 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210455 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498804 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3258 0.1567 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494946 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834018827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243332425 Ry :2S 001: 2S -59.166958574 Ry :2PP001: 2P* -50.869227008 Ry :2P 001: 2P -49.951799643 Ry :3S 001: 3S -5.836470667 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.747 0.000 0.000 -582.747 :1S 002: 1S -860.072601404 Ry :2S 002: 2S -108.204979947 Ry :2PP002: 2P* -96.561540933 Ry :2P 002: 2P -93.874255774 Ry :3S 002: 3S -12.961824533 Ry :3PP002: 3P* -9.050783238 Ry :3P 002: 3P -8.681732238 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544933543 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.835 0.000 0.000 -763.835 :1S 004: 1S -2844.675253019 Ry :2S 004: 2S -451.659419780 Ry :2PP004: 2P* -425.873728401 Ry :2P 004: 2P -395.508375395 Ry :3S 004: 3S -95.664215199 Ry :3PP004: 3P* -84.798258583 Ry :3P 004: 3P -78.879769910 Ry :3DD004: 3D* -59.857940514 Ry :3D 004: 3D -58.591780770 Ry :4S 004: 4S -18.370080602 Ry :4PP004: 4P* -14.373271203 Ry :4P 004: 4P -13.115508512 Ry :4DD004: 4D* -6.567090696 Ry :4D 004: 4D -6.348975605 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866352 0.000000 14883.119051 14888.985403 :RTO002: 2 39.247805 0.000000 34991.570084 35030.817889 :RTO003: 3 15.200863 0.000000 304.050034 319.250898 :RTO004: 4 321.196843 0.000000 350518.815166 350840.012009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212232 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429922 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213143 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000685 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002146 :DIS : CHARGE DISTANCE ( 0.0017453 for atom 1 spin 1) 0.0006905 :BIG check (qbig,qrms,qtot) 0.582D-03 0.674D-03 0.690D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10696 DISTAN 0.0001951 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004399 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.1181 Expected 0.1088 Next 0.2731 All 1.1738 :INFO : Bounds 0.138D-01 0.200D+00 0.366D+00 0.138D-01 :DIRM : MEMORY 8/8 RESCALE 4.508 RED 1.118 PRED 0.109 NEXT 0.273 :INFO : DMIXM and Projections 0.138D-01 0.273D+00 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.469D-04 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.445D-02 |PRATT|= 0.258D-03 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.014 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214098 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.156 0.000 0.000 160.156 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.230 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.156 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.230 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.230000000 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 = 0.55099E+00 :EFG001: EFG = 0.77994 *10**21 V / m**2 V20 TOT/SRF= 0.67544 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38997 0.00000 0.00000 -0.38997 0.00000 0.00000 0.00000 -0.38997 0.00000 0.00000 -0.38997 0.00000 0.00000 0.00000 0.77994 0.00000 0.00000 0.77994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86775 *10**21 V / m**2 V20 TOT/SRF= -1.61752 -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 0.93388 0.00000 0.00000 0.93388 0.00000 0.00000 0.00000 0.93388 0.00000 0.00000 0.93388 0.00000 0.00000 0.00000 -1.86775 0.00000 0.00000 -1.86775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08139 *10**21 V / m**2 V20 TOT/SRF= 0.93651 -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 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 1.08139 0.00000 0.00000 1.08139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90155E-01 :EFG004: EFG = 3.50814 *10**21 V / m**2 V20 TOT/SRF= 3.03814 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75407 0.00000 0.00000 -1.75407 0.00000 0.00000 0.00000 -1.75407 0.00000 0.00000 -1.75407 0.00000 0.00000 0.00000 3.50814 0.00000 0.00000 3.50814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.094 0.000 0.000 741.094 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 885.418 0.000 0.000 885.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215001E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215001E-02 :DEN : DENSITY INTEGRALS = -19163.456877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05143 -0.29115 -0.76028 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63480 v5,v5c,v5x 0.33449 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474305 -3.3474305 -3.3433268 -3.3433268 -3.3373524 :EIG00006: -3.3364807 -1.9687362 -1.9684938 -1.9679450 -1.9679450 :EIG00011: -1.9678877 -1.9678877 -1.9677434 -1.9677235 -1.9669150 :EIG00016: -1.9668693 -1.7311133 -1.7144457 -0.7939623 -0.6958316 :EIG00021: -0.5449006 -0.5449006 -0.5185079 -0.5098417 -0.5098417 :EIG00026: -0.4254404 -0.2544684 -0.1729363 0.2469964 0.2824802 :EIG00031: 0.2864826 0.3042605 0.3042605 0.3376476 0.3376476 :EIG00036: 0.3430581 0.3923858 0.4131674 0.4131674 0.4140392 :EIG00041: 0.4140392 0.4901465 0.5276497 0.5293044 0.5558781 :EIG00046: 0.5558781 0.5701379 0.6799452 0.7542978 0.7542978 :EIG00051: 0.7581790 0.7835820 0.8344563 0.8349074 0.8365607 :EIG00056: 0.8484058 0.8484058 0.8573862 0.8573862 0.8592198 :EIG00061: 0.8624665 0.8671306 0.8671306 0.8745012 0.8830515 :EIG00066: 0.8830515 0.9004526 0.9363214 0.9634189 0.9932132 :EIG00071: 1.0109531 1.0595452 1.0801050 1.0869596 1.0869596 :EIG00076: 1.1078342 1.1078342 1.1831030 1.2508756 1.2508756 :EIG00081: 1.2675086 1.3573956 1.4378343 1.4617307 1.4617307 :EIG00086: 1.5264932 1.5313175 1.5703678 1.5762922 1.5762922 :EIG00091: 1.6788967 1.6788967 1.6922735 1.7607819 1.8687984 :EIG00096: 1.9084443 1.9084443 1.9482628 1.9675614 1.9675614 :EIG00101: 1.9687322 1.9910229 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369623 0.421834 2.00000000 :BAN00039: 39 0.378316 0.439657 2.00000000 :BAN00040: 40 0.401641 0.441386 2.00000000 :BAN00041: 41 0.414039 0.458257 2.00000000 :BAN00042: 42 0.440605 0.494543 2.00000000 :BAN00043: 43 0.451383 0.527652 2.00000000 :BAN00044: 44 0.460398 0.546898 1.98147478 :BAN00045: 45 0.494418 0.557426 1.93389187 :BAN00046: 46 0.496535 0.557426 1.90524799 :BAN00047: 47 0.514579 0.657748 0.09576087 :BAN00048: 48 0.517910 0.681849 0.08362449 :BAN00049: 49 0.593456 0.754298 0.00000000 :BAN00050: 50 0.593923 0.754298 0.00000000 :BAN00051: 51 0.743814 0.835650 0.00000000 :BAN00052: 52 0.783582 0.836964 0.00000000 :BAN00053: 53 0.822398 0.842332 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1930 0.0261 2.1184 4.3053 0.0000 1.2966 1.2702 1.1691 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3810 0.3614 0.3958 6.1206 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.796139 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603410.0174 0.0102 0.5401 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3913 1.5905 0.3955 0.0566 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.838238 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421146 :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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3255 0.3054 0.0153 0.3523 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.210417 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499141 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.489921 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830780388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1465566706 = 26.1710850492 sum_i Sigma_oo(i)*n(i)/2= 81.9020633401 *n/2= 81.9286266816 :EORB -0.70295138765 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243093285 Ry :2S 001: 2S -59.166723429 Ry :2PP001: 2P* -50.868992188 Ry :2P 001: 2P -49.951564779 Ry :3S 001: 3S -5.836204554 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.872 0.000 0.000 -581.872 :1S 002: 1S -860.072736368 Ry :2S 002: 2S -108.205097686 Ry :2PP002: 2P* -96.561661433 Ry :2P 002: 2P -93.874375903 Ry :3S 002: 3S -12.961912925 Ry :3PP002: 3P* -9.050871113 Ry :3P 002: 3P -8.681819468 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544869441 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.082 0.000 0.000 -764.082 :1S 004: 1S -2844.675298650 Ry :2S 004: 2S -451.659471835 Ry :2PP004: 2P* -425.873779001 Ry :2P 004: 2P -395.508426504 Ry :3S 004: 3S -95.664280906 Ry :3PP004: 3P* -84.798323594 Ry :3P 004: 3P -78.879835677 Ry :3DD004: 3D* -59.858004307 Ry :3D 004: 3D -58.591844822 Ry :4S 004: 4S -18.370164737 Ry :4PP004: 4P* -14.373356013 Ry :4P 004: 4P -13.115594318 Ry :4DD004: 4D* -6.567178310 Ry :4D 004: 4D -6.349063539 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864901 0.000000 14883.119519 14888.984419 :RTO002: 2 39.249047 0.000000 34991.571746 35030.820793 :RTO003: 3 15.200490 0.000000 304.049932 319.250421 :RTO004: 4 321.198720 0.000000 350518.812373 350840.011093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214098 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002668 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000688 :DIS : CHARGE DISTANCE ( 0.0002668 for atom 3 spin 1) 0.0001631 :BIG check (qbig,qrms,qtot) 0.889D-04 0.134D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10618 DISTAN 0.0000624 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001179 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.2952 Expected 0.2731 Next 0.9340 All 0.2700 :INFO : Bounds 0.276D-01 0.200D+00 0.107D+00 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 4.490 RED 0.295 PRED 0.273 NEXT 0.934 :INFO : DMIXM and Projections 0.276D-01 0.934D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.299D-04 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.449D-03 |PRATT|= 0.139D-03 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214058 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.222 0.000 0.000 159.222 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.336 0.000 0.000 121.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.222 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.222000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.336000000 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 = 0.55099E+00 :EFG001: EFG = 0.77485 *10**21 V / m**2 V20 TOT/SRF= 0.67104 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38742 0.00000 0.00000 -0.38742 0.00000 0.00000 0.00000 -0.38742 0.00000 0.00000 -0.38742 0.00000 0.00000 0.00000 0.77485 0.00000 0.00000 0.77485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87002 *10**21 V / m**2 V20 TOT/SRF= -1.61949 -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 0.93501 0.00000 0.00000 0.93501 0.00000 0.00000 0.00000 0.93501 0.00000 0.00000 0.93501 0.00000 0.00000 0.00000 -1.87002 0.00000 0.00000 -1.87002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08131 *10**21 V / m**2 V20 TOT/SRF= 0.93644 -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 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 -0.54066 0.00000 0.00000 -0.54066 0.00000 0.00000 0.00000 1.08131 0.00000 0.00000 1.08131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90154E-01 :EFG004: EFG = 3.50684 *10**21 V / m**2 V20 TOT/SRF= 3.03701 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75342 0.00000 0.00000 -1.75342 0.00000 0.00000 0.00000 -1.75342 0.00000 0.00000 -1.75342 0.00000 0.00000 0.00000 3.50684 0.00000 0.00000 3.50684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.240 0.000 0.000 741.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.404 0.000 0.000 885.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018070E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654146E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215004E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215004E-02 :DEN : DENSITY INTEGRALS = -19163.457224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05143 -0.29116 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63480 v5,v5c,v5x 0.33449 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474350 -3.3474350 -3.3433313 -3.3433313 -3.3373323 :EIG00006: -3.3364606 -1.9687419 -1.9684996 -1.9679502 -1.9679502 :EIG00011: -1.9678929 -1.9678929 -1.9677492 -1.9677293 -1.9669199 :EIG00016: -1.9668742 -1.7311113 -1.7144436 -0.7939663 -0.6958382 :EIG00021: -0.5449000 -0.5449000 -0.5185059 -0.5098408 -0.5098408 :EIG00026: -0.4254408 -0.2544706 -0.1729392 0.2469920 0.2824814 :EIG00031: 0.2864773 0.3042562 0.3042562 0.3376508 0.3376508 :EIG00036: 0.3430541 0.3923801 0.4131687 0.4131687 0.4140349 :EIG00041: 0.4140349 0.4901585 0.5276433 0.5293132 0.5558835 :EIG00046: 0.5558835 0.5701307 0.6799433 0.7542997 0.7542997 :EIG00051: 0.7581815 0.7835841 0.8344530 0.8349109 0.8365606 :EIG00056: 0.8484094 0.8484094 0.8573901 0.8573901 0.8592235 :EIG00061: 0.8624702 0.8671351 0.8671351 0.8745050 0.8830555 :EIG00066: 0.8830555 0.9004523 0.9363256 0.9634192 0.9932161 :EIG00071: 1.0109532 1.0595468 1.0801043 1.0869582 1.0869582 :EIG00076: 1.1078340 1.1078340 1.1831026 1.2508741 1.2508741 :EIG00081: 1.2675091 1.3573946 1.4378334 1.4617293 1.4617293 :EIG00086: 1.5264914 1.5313169 1.5703673 1.5762928 1.5762928 :EIG00091: 1.6788945 1.6788945 1.6922743 1.7607821 1.8687993 :EIG00096: 1.9084447 1.9084447 1.9482636 1.9675597 1.9675597 :EIG00101: 1.9687315 1.9910216 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.421829 2.00000000 :BAN00039: 39 0.378312 0.439663 2.00000000 :BAN00040: 40 0.401636 0.441392 2.00000000 :BAN00041: 41 0.414035 0.458256 2.00000000 :BAN00042: 42 0.440610 0.494555 2.00000000 :BAN00043: 43 0.451386 0.527646 2.00000000 :BAN00044: 44 0.460396 0.546904 1.98146644 :BAN00045: 45 0.494417 0.557431 1.93388517 :BAN00046: 46 0.496539 0.557431 1.90522702 :BAN00047: 47 0.514575 0.657749 0.09577406 :BAN00048: 48 0.517913 0.681847 0.08364731 :BAN00049: 49 0.593456 0.754300 0.00000000 :BAN00050: 50 0.593923 0.754300 0.00000000 :BAN00051: 51 0.743816 0.835653 0.00000000 :BAN00052: 52 0.783584 0.836968 0.00000000 :BAN00053: 53 0.822401 0.842335 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 81.157987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 4.8682 7.441068.5575 0.2393 2.7085 4.7325 0.000021.2274 3.423936.0419 7.8643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 4.7810 0.3715 1.3788 0.4165 68.4852 0.3828 0.2332 0.3880 :VZZ001: EFG INSIDE SPHERE 1 = 391.222666 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 24.433472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.899210.580511.8146 0.1141 1.8029 8.7776 0.0000 2.0887 2.1536 2.3408 5.2316 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7863 0.3878 10.5677 0.3772 1.8538 0.3812 0.1137 0.3945 :VZZ002: EFG INSIDE SPHERE 2 = 425.585890 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 32.380309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.371729.0466 0.7901 0.125214.663314.3833 0.0000 0.0756 0.0915 0.3926 0.2305 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.5145 0.3937 28.8760 0.3610 0.7603 0.3813 0.1163 0.3905 :VZZ003: EFG INSIDE SPHERE 3 = -281.496903 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 32.809713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.7085 8.103714.0729 7.8526 3.1597 4.9441 0.0000 1.8517 3.2433 1.0751 7.9029 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.8564 0.3712 3.3322 0.3676 14.0531 0.3810 7.8465 0.4794 :VZZ004: EFG INSIDE SPHERE 4 = -665.262457 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 110.531346 :SUM : SUM OF EIGENVALUES = -81.829026861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243097396 Ry :2S 001: 2S -59.166725242 Ry :2PP001: 2P* -50.868994364 Ry :2P 001: 2P -49.951566921 Ry :3S 001: 3S -5.836200924 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.972 0.000 0.000 -581.972 :1S 002: 1S -860.072740911 Ry :2S 002: 2S -108.205102107 Ry :2PP002: 2P* -96.561665837 Ry :2P 002: 2P -93.874380309 Ry :3S 002: 3S -12.961918330 Ry :3PP002: 3P* -9.050876519 Ry :3P 002: 3P -8.681824892 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883596 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.072 0.000 0.000 -764.072 :1S 004: 1S -2844.675288958 Ry :2S 004: 2S -451.659462448 Ry :2PP004: 2P* -425.873769543 Ry :2P 004: 2P -395.508417072 Ry :3S 004: 3S -95.664272344 Ry :3PP004: 3P* -84.798314987 Ry :3P 004: 3P -78.879827127 Ry :3DD004: 3D* -59.857995620 Ry :3D 004: 3D -58.591836153 Ry :4S 004: 4S -18.370158175 Ry :4PP004: 4P* -14.373349565 Ry :4P 004: 4P -13.115588020 Ry :4DD004: 4D* -6.567172340 Ry :4D 004: 4D -6.349057621 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 82.738926 0.000000 14883.119644 14965.858570 :RTO002: 2 69.547244 0.000000 34991.571751 35061.118995 :RTO003: 3 21.960621 0.000000 304.049940 326.010561 :RTO004: 4 546.688614 0.000000 350518.812016 351065.500630 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 120.0543101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 93.1571429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4327118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 34.3803088 :NTO004: TOTAL CHARGE IN SPHERE 4 = 78.8072019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 617.60904 0.40155 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214058 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 50.6008624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 10.8935474 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 19.7667714 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 18.7035633 :DIS : CHARGE DISTANCE (50.6008624 for atom 1 spin 1) 24.9911861 :BIG check (qbig,qrms,qtot) 0.169D+02 0.207D+02 0.250D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10616 DISTAN 11.5000552 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 13.3572291 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction ******** Expected 0.9340 Next 0.0001 All ******** :INFO : Bounds 0.138D-01 0.200D+00 0.100D+03 0.138D-01 :DIRM : MEMORY 8/8 RESCALE 4.328 RED ******** PRED 0.934 NEXT 0.000 :INFO : DMIXM and Projections 0.138D-01 0.834D-04 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.266D+01 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.389D-02 |PRATT|= 0.816D+01 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.014 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213572 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.268 0.000 0.000 159.268 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 0.000 159.268 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 159.268000000 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 -------- --------- :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 = 0.55083E+00 :EFG001: EFG = 0.79670 *10**21 V / m**2 V20 TOT/SRF= 0.68996 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39835 0.00000 0.00000 -0.39835 0.00000 0.00000 0.00000 -0.39835 0.00000 0.00000 -0.39835 0.00000 0.00000 0.00000 0.79670 0.00000 0.00000 0.79670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84215 *10**21 V / m**2 V20 TOT/SRF= -1.59535 -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 0.92107 0.00000 0.00000 0.92107 0.00000 0.00000 0.00000 0.92107 0.00000 0.00000 0.92107 0.00000 0.00000 0.00000 -1.84215 0.00000 0.00000 -1.84215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08197 *10**21 V / m**2 V20 TOT/SRF= 0.93702 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54099 0.00000 0.00000 -0.54099 0.00000 0.00000 0.00000 -0.54099 0.00000 0.00000 -0.54099 0.00000 0.00000 0.00000 1.08197 0.00000 0.00000 1.08197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90234E-01 :EFG004: EFG = 3.51567 *10**21 V / m**2 V20 TOT/SRF= 3.04466 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75783 0.00000 0.00000 -1.75783 0.00000 0.00000 0.00000 -1.75783 0.00000 0.00000 -1.75783 0.00000 0.00000 0.00000 3.51567 0.00000 0.00000 3.51567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.210 0.000 0.000 742.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.290 0.000 0.000 885.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214679E-02 :DEN : DENSITY INTEGRALS = -19163.466166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19855 -0.83428 v5,v5c,v5x -1.05156 -0.29126 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475384 -3.3475384 -3.3434347 -3.3434347 -3.3375581 :EIG00006: -3.3366865 -1.9686680 -1.9684256 -1.9678818 -1.9678818 :EIG00011: -1.9678245 -1.9678245 -1.9676748 -1.9676549 -1.9668540 :EIG00016: -1.9668083 -1.7310231 -1.7143547 -0.7939164 -0.6957995 :EIG00021: -0.5448124 -0.5448124 -0.5184340 -0.5097516 -0.5097516 :EIG00026: -0.4253856 -0.2544974 -0.1729440 0.2470164 0.2824315 :EIG00031: 0.2865283 0.3043028 0.3043028 0.3375573 0.3375573 :EIG00036: 0.3430142 0.3922779 0.4130893 0.4130893 0.4140571 :EIG00041: 0.4140571 0.4899915 0.5275483 0.5291951 0.5557542 :EIG00046: 0.5557542 0.5700351 0.6799511 0.7542509 0.7542509 :EIG00051: 0.7582032 0.7836399 0.8344106 0.8350067 0.8365632 :EIG00056: 0.8485066 0.8485066 0.8574776 0.8574776 0.8593188 :EIG00061: 0.8625392 0.8672251 0.8672251 0.8745932 0.8831522 :EIG00066: 0.8831522 0.9005332 0.9363754 0.9634827 0.9932452 :EIG00071: 1.0110368 1.0595173 1.0801287 1.0869689 1.0869689 :EIG00076: 1.1078660 1.1078660 1.1831265 1.2508929 1.2508929 :EIG00081: 1.2675155 1.3573957 1.4378309 1.4617471 1.4617471 :EIG00086: 1.5264477 1.5313626 1.5703354 1.5762566 1.5762566 :EIG00091: 1.6789302 1.6789302 1.6922117 1.7607830 1.8687829 :EIG00096: 1.9084286 1.9084286 1.9482890 1.9675733 1.9675733 :EIG00101: 1.9687550 1.9910474 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421864 2.00000000 :BAN00039: 39 0.378302 0.439530 2.00000000 :BAN00040: 40 0.401667 0.441248 2.00000000 :BAN00041: 41 0.414057 0.458133 2.00000000 :BAN00042: 42 0.440476 0.494384 2.00000000 :BAN00043: 43 0.451295 0.527551 2.00000000 :BAN00044: 44 0.460382 0.546806 1.98150519 :BAN00045: 45 0.494298 0.557306 1.93401957 :BAN00046: 46 0.496410 0.557306 1.90531548 :BAN00047: 47 0.514507 0.657697 0.09568719 :BAN00048: 48 0.517793 0.681846 0.08347257 :BAN00049: 49 0.593338 0.754251 0.00000000 :BAN00050: 50 0.593806 0.754251 0.00000000 :BAN00051: 51 0.743776 0.835736 0.00000000 :BAN00052: 52 0.783640 0.837063 0.00000000 :BAN00053: 53 0.822469 0.842427 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1943 0.0261 2.1184 4.3052 0.0000 1.2983 1.2699 1.1714 2.4547 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1220 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.838859 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3956 0.0565 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.832608 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421232 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209384 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3258 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.501614 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829764724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243173046 Ry :2S 001: 2S -59.166803809 Ry :2PP001: 2P* -50.869071320 Ry :2P 001: 2P -49.951644044 Ry :3S 001: 3S -5.836342344 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.392 0.000 0.000 -582.392 :1S 002: 1S -860.072628874 Ry :2S 002: 2S -108.205004400 Ry :2PP002: 2P* -96.561565863 Ry :2P 002: 2P -93.874280640 Ry :3S 002: 3S -12.961844183 Ry :3PP002: 3P* -9.050802804 Ry :3P 002: 3P -8.681751701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544905184 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 -2844.675212531 Ry :2S 004: 2S -451.659380722 Ry :2PP004: 2P* -425.873688989 Ry :2P 004: 2P -395.508336106 Ry :3S 004: 3S -95.664180817 Ry :3PP004: 3P* -84.798223933 Ry :3P 004: 3P -78.879735622 Ry :3DD004: 3D* -59.857905389 Ry :3D 004: 3D -58.591745756 Ry :4S 004: 4S -18.370060367 Ry :4PP004: 4P* -14.373251843 Ry :4P 004: 4P -13.115490280 Ry :4DD004: 4D* -6.567074932 Ry :4D 004: 4D -6.348960234 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866346 0.000000 14883.118402 14888.984749 :RTO002: 2 39.251116 0.000000 34991.570341 35030.821458 :RTO003: 3 15.200738 0.000000 304.050000 319.250739 :RTO004: 4 321.195561 0.000000 350518.813297 350840.008859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213572 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001057 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002459 :DIS : CHARGE DISTANCE ( 0.0015678 for atom 1 spin 1) 0.0005460 :BIG check (qbig,qrms,qtot) 0.523D-03 0.570D-03 0.546D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0001260 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004187 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.2628 All 0.0000 :INFO : Bounds 0.276D-01 0.200D+00 0.381D+00 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 4.387 RED 0.000 PRED 0.000 NEXT 0.263 :INFO : DMIXM and Projections 0.276D-01 0.263D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.590D-04 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.372D-02 |PRATT|= 0.487D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.818 0.000 0.000 159.818 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.264 0.000 0.000 121.264 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.818 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.264 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.818000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.264000000 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 = 0.55098E+00 :EFG001: EFG = 0.77587 *10**21 V / m**2 V20 TOT/SRF= 0.67192 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38793 0.00000 0.00000 -0.38793 0.00000 0.00000 0.00000 -0.38793 0.00000 0.00000 -0.38793 0.00000 0.00000 0.00000 0.77587 0.00000 0.00000 0.77587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86892 *10**21 V / m**2 V20 TOT/SRF= -1.61853 -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 0.93446 0.00000 0.00000 0.93446 0.00000 0.00000 0.00000 0.93446 0.00000 0.00000 0.93446 0.00000 0.00000 0.00000 -1.86892 0.00000 0.00000 -1.86892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08186 *10**21 V / m**2 V20 TOT/SRF= 0.93691 -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 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 -0.54093 0.00000 0.00000 -0.54093 0.00000 0.00000 0.00000 1.08186 0.00000 0.00000 1.08186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90159E-01 :EFG004: EFG = 3.50825 *10**21 V / m**2 V20 TOT/SRF= 3.03824 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75413 0.00000 0.00000 -1.75413 0.00000 0.00000 0.00000 -1.75413 0.00000 0.00000 -1.75413 0.00000 0.00000 0.00000 3.50825 0.00000 0.00000 3.50825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.210 0.000 0.000 741.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.339 0.000 0.000 885.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654094E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654094E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215048E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215048E-02 :DEN : DENSITY INTEGRALS = -19163.459093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83428 v5,v5c,v5x -1.05144 -0.29116 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63480 v5,v5c,v5x 0.33449 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474314 -3.3474314 -3.3433277 -3.3433277 -3.3373362 :EIG00006: -3.3364645 -1.9687405 -1.9684981 -1.9679490 -1.9679490 :EIG00011: -1.9678917 -1.9678917 -1.9677478 -1.9677278 -1.9669188 :EIG00016: -1.9668732 -1.7311021 -1.7144341 -0.7939645 -0.6958387 :EIG00021: -0.5448920 -0.5448920 -0.5184989 -0.5098325 -0.5098325 :EIG00026: -0.4254365 -0.2544742 -0.1729421 0.2469921 0.2824778 :EIG00031: 0.2864778 0.3042575 0.3042575 0.3376473 0.3376473 :EIG00036: 0.3430528 0.3923798 0.4131647 0.4131647 0.4140351 :EIG00041: 0.4140351 0.4901544 0.5276456 0.5293102 0.5558801 :EIG00046: 0.5558801 0.5701335 0.6799423 0.7542986 0.7542986 :EIG00051: 0.7581850 0.7835900 0.8344531 0.8349228 0.8365601 :EIG00056: 0.8484217 0.8484217 0.8574012 0.8574012 0.8592357 :EIG00061: 0.8624792 0.8671472 0.8671472 0.8745162 0.8830684 :EIG00066: 0.8830684 0.9004583 0.9363341 0.9634244 0.9932203 :EIG00071: 1.0109599 1.0595457 1.0801050 1.0869584 1.0869584 :EIG00076: 1.1078365 1.1078365 1.1831035 1.2508745 1.2508745 :EIG00081: 1.2675092 1.3573946 1.4378315 1.4617297 1.4617297 :EIG00086: 1.5264892 1.5313178 1.5703635 1.5762907 1.5762907 :EIG00091: 1.6788954 1.6788954 1.6922695 1.7607819 1.8687974 :EIG00096: 1.9084429 1.9084429 1.9482651 1.9675591 1.9675591 :EIG00101: 1.9687320 1.9910246 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369620 0.421829 2.00000000 :BAN00039: 39 0.378311 0.439660 2.00000000 :BAN00040: 40 0.401636 0.441388 2.00000000 :BAN00041: 41 0.414035 0.458255 2.00000000 :BAN00042: 42 0.440606 0.494551 2.00000000 :BAN00043: 43 0.451384 0.527648 2.00000000 :BAN00044: 44 0.460394 0.546901 1.98146855 :BAN00045: 45 0.494417 0.557428 1.93388782 :BAN00046: 46 0.496538 0.557428 1.90523375 :BAN00047: 47 0.514575 0.657748 0.09576891 :BAN00048: 48 0.517911 0.681846 0.08364097 :BAN00049: 49 0.593456 0.754299 0.00000000 :BAN00050: 50 0.593923 0.754299 0.00000000 :BAN00051: 51 0.743816 0.835663 0.00000000 :BAN00052: 52 0.783590 0.836980 0.00000000 :BAN00053: 53 0.822410 0.842347 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1932 0.0261 2.1184 4.3052 0.0000 1.2979 1.2701 1.1716 2.4537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3958 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.878106 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.836857 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421199 :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 1.4813 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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209387 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.497737 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828928712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243086501 Ry :2S 001: 2S -59.166713734 Ry :2PP001: 2P* -50.868982754 Ry :2P 001: 2P -49.951555322 Ry :3S 001: 3S -5.836199144 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.942 0.000 0.000 -581.942 :1S 002: 1S -860.072735982 Ry :2S 002: 2S -108.205098604 Ry :2PP002: 2P* -96.561662110 Ry :2P 002: 2P -93.874376611 Ry :3S 002: 3S -12.961916797 Ry :3PP002: 3P* -9.050875010 Ry :3P 002: 3P -8.681823417 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544891236 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.009 0.000 0.000 -764.009 :1S 004: 1S -2844.675273937 Ry :2S 004: 2S -451.659446566 Ry :2PP004: 2P* -425.873753832 Ry :2P 004: 2P -395.508401299 Ry :3S 004: 3S -95.664255421 Ry :3PP004: 3P* -84.798298107 Ry :3P 004: 3P -78.879810226 Ry :3DD004: 3D* -59.857978806 Ry :3D 004: 3D -58.591819327 Ry :4S 004: 4S -18.370142493 Ry :4PP004: 4P* -14.373334026 Ry :4P 004: 4P -13.115572649 Ry :4DD004: 4D* -6.567157387 Ry :4D 004: 4D -6.349042731 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865325 0.000000 14883.119462 14888.984787 :RTO002: 2 39.252153 0.000000 34991.571712 35030.823865 :RTO003: 3 15.200551 0.000000 304.049948 319.250499 :RTO004: 4 321.197449 0.000000 350518.812062 350840.009510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211994 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002064 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0009323 for atom 1 spin 1) 0.0003633 :BIG check (qbig,qrms,qtot) 0.311D-03 0.348D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10594 DISTAN 0.0001552 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003129 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.0190 Expected 0.2628 Next 0.3505 All 0.7566 :INFO : Bounds 0.364D-01 0.200D+00 0.285D+00 0.364D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 1.019 PRED 0.263 NEXT 0.351 :INFO : DMIXM and Projections 0.364D-01 0.351D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.955D-04 ANGLE= 109.1 DEGREES :DIRB : |BROYD|= 0.902D-03 |PRATT|= 0.487D-03 ANGLE= 112.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213930 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.268 0.000 0.000 159.268 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 0.000 159.268 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 159.268000000 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 -------- --------- :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 = 0.55101E+00 :EFG001: EFG = 0.77558 *10**21 V / m**2 V20 TOT/SRF= 0.67167 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38779 0.00000 0.00000 -0.38779 0.00000 0.00000 0.00000 -0.38779 0.00000 0.00000 -0.38779 0.00000 0.00000 0.00000 0.77558 0.00000 0.00000 0.77558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87443 *10**21 V / m**2 V20 TOT/SRF= -1.62331 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93722 0.00000 0.00000 0.93722 0.00000 0.00000 0.00000 0.93722 0.00000 0.00000 0.93722 0.00000 0.00000 0.00000 -1.87443 0.00000 0.00000 -1.87443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08056 *10**21 V / m**2 V20 TOT/SRF= 0.93579 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 1.08056 0.00000 0.00000 1.08056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90144E-01 :EFG004: EFG = 3.50428 *10**21 V / m**2 V20 TOT/SRF= 3.03480 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75214 0.00000 0.00000 -1.75214 0.00000 0.00000 0.00000 -1.75214 0.00000 0.00000 -1.75214 0.00000 0.00000 0.00000 3.50428 0.00000 0.00000 3.50428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.295 0.000 0.000 741.295 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.426 0.000 0.000 885.426 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554814E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554814E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654056E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654056E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214966E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214966E-02 :DEN : DENSITY INTEGRALS = -19163.451612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05142 -0.29115 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96930 -0.63480 v5,v5c,v5x 0.33450 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474367 -3.3474367 -3.3433332 -3.3433332 -3.3373298 :EIG00006: -3.3364581 -1.9687451 -1.9685027 -1.9679517 -1.9679517 :EIG00011: -1.9678944 -1.9678944 -1.9677524 -1.9677325 -1.9669208 :EIG00016: -1.9668751 -1.7311340 -1.7144665 -0.7939826 -0.6958545 :EIG00021: -0.5449197 -0.5449197 -0.5185233 -0.5098610 -0.5098610 :EIG00026: -0.4254565 -0.2544640 -0.1729347 0.2469852 0.2824889 :EIG00031: 0.2864630 0.3042414 0.3042414 0.3376559 0.3376559 :EIG00036: 0.3430560 0.3923869 0.4131755 0.4131755 0.4140207 :EIG00041: 0.4140207 0.4901646 0.5276453 0.5293174 0.5558901 :EIG00046: 0.5558901 0.5701322 0.6799420 0.7542996 0.7542996 :EIG00051: 0.7581709 0.7835667 0.8344546 0.8348802 0.8365596 :EIG00056: 0.8483779 0.8483779 0.8573603 0.8573603 0.8591923 :EIG00061: 0.8624456 0.8671033 0.8671033 0.8744748 0.8830224 :EIG00066: 0.8830224 0.9004372 0.9363022 0.9634053 0.9932009 :EIG00071: 1.0109368 1.0595468 1.0800988 1.0869562 1.0869562 :EIG00076: 1.1078253 1.1078253 1.1830985 1.2508690 1.2508690 :EIG00081: 1.2675028 1.3573942 1.4378372 1.4617275 1.4617275 :EIG00086: 1.5264966 1.5313120 1.5703744 1.5762965 1.5762965 :EIG00091: 1.6788876 1.6788876 1.6922834 1.7607810 1.8688013 :EIG00096: 1.9084466 1.9084466 1.9482580 1.9675590 1.9675590 :EIG00101: 1.9687275 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369624 0.421814 2.00000000 :BAN00039: 39 0.378307 0.439669 2.00000000 :BAN00040: 40 0.401622 0.441401 2.00000000 :BAN00041: 41 0.414021 0.458262 2.00000000 :BAN00042: 42 0.440617 0.494561 2.00000000 :BAN00043: 43 0.451390 0.527648 2.00000000 :BAN00044: 44 0.460397 0.546908 1.98146581 :BAN00045: 45 0.494421 0.557438 1.93387831 :BAN00046: 46 0.496544 0.557438 1.90522401 :BAN00047: 47 0.514578 0.657750 0.09577926 :BAN00048: 48 0.517917 0.681846 0.08365261 :BAN00049: 49 0.593459 0.754300 0.00000000 :BAN00050: 50 0.593926 0.754300 0.00000000 :BAN00051: 51 0.743815 0.835625 0.00000000 :BAN00052: 52 0.783567 0.836937 0.00000000 :BAN00053: 53 0.822378 0.842305 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3052 0.0000 1.2979 1.2701 1.1716 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3810 0.3614 0.3958 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.882081 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.836382 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421197 :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 1.4813 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: 1.8571 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209447 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499085 :PCS004: PARTIAL 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 3.3657 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 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.497062 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829461913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243132262 Ry :2S 001: 2S -59.166754586 Ry :2PP001: 2P* -50.869024824 Ry :2P 001: 2P -49.951597275 Ry :3S 001: 3S -5.836202893 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.043 0.000 0.000 -582.043 :1S 002: 1S -860.072745117 Ry :2S 002: 2S -108.205104980 Ry :2PP002: 2P* -96.561668880 Ry :2P 002: 2P -93.874383329 Ry :3S 002: 3S -12.961920737 Ry :3PP002: 3P* -9.050878905 Ry :3P 002: 3P -8.681827267 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544908665 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.085 0.000 0.000 -764.085 :1S 004: 1S -2844.675341568 Ry :2S 004: 2S -451.659514779 Ry :2PP004: 2P* -425.873821959 Ry :2P 004: 2P -395.508469458 Ry :3S 004: 3S -95.664322919 Ry :3PP004: 3P* -84.798365672 Ry :3P 004: 3P -78.879877643 Ry :3DD004: 3D* -59.858046503 Ry :3D 004: 3D -58.591886988 Ry :4S 004: 4S -18.370200928 Ry :4PP004: 4P* -14.373391785 Ry :4P 004: 4P -13.115629567 Ry :4DD004: 4D* -6.567212377 Ry :4D 004: 4D -6.349097421 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865117 0.000000 14883.120182 14888.985299 :RTO002: 2 39.252262 0.000000 34991.571793 35030.824055 :RTO003: 3 15.200558 0.000000 304.049948 319.250506 :RTO004: 4 321.199068 0.000000 350518.813026 350840.012094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213930 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002040 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0010557 for atom 1 spin 1) 0.0003899 :BIG check (qbig,qrms,qtot) 0.352D-03 0.391D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10617 DISTAN 0.0001690 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003339 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 1.0779 Expected 0.3505 Next 0.3091 All 1.0678 :INFO : Bounds 0.341D-01 0.200D+00 0.324D+00 0.341D-01 :DIRM : MEMORY 8/8 RESCALE 4.334 RED 1.078 PRED 0.351 NEXT 0.309 :INFO : DMIXM and Projections 0.341D-01 0.309D+00 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.968D-04 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.652D-03 |PRATT|= 0.487D-03 ANGLE= 94.5 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213959 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.252 0.000 0.000 159.252 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.341 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.252 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.252000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.341000000 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 = 0.55099E+00 :EFG001: EFG = 0.77228 *10**21 V / m**2 V20 TOT/SRF= 0.66881 -0.03498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38614 0.00000 0.00000 -0.38614 0.00000 0.00000 0.00000 -0.38614 0.00000 0.00000 -0.38614 0.00000 0.00000 0.00000 0.77228 0.00000 0.00000 0.77228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.87388 *10**21 V / m**2 V20 TOT/SRF= -1.62283 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93694 0.00000 0.00000 0.93694 0.00000 0.00000 0.00000 0.93694 0.00000 0.00000 0.93694 0.00000 0.00000 0.00000 -1.87388 0.00000 0.00000 -1.87388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08159 *10**21 V / m**2 V20 TOT/SRF= 0.93669 -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 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 1.08159 0.00000 0.00000 1.08159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90152E-01 :EFG004: EFG = 3.50649 *10**21 V / m**2 V20 TOT/SRF= 3.03671 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75325 0.00000 0.00000 -1.75325 0.00000 0.00000 0.00000 -1.75325 0.00000 0.00000 -1.75325 0.00000 0.00000 0.00000 3.50649 0.00000 0.00000 3.50649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.311 0.000 0.000 741.311 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 885.287 0.000 0.000 885.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554876E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554876E-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 0.4215066E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215066E-02 :DEN : DENSITY INTEGRALS = -19163.454690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05144 -0.29117 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63480 v5,v5c,v5x 0.33449 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474469 -3.3474469 -3.3433433 -3.3433433 -3.3373301 :EIG00006: -3.3364584 -1.9687531 -1.9685107 -1.9679603 -1.9679603 :EIG00011: -1.9679030 -1.9679030 -1.9677604 -1.9677405 -1.9669295 :EIG00016: -1.9668839 -1.7311149 -1.7144471 -0.7939756 -0.6958508 :EIG00021: -0.5449037 -0.5449037 -0.5185083 -0.5098444 -0.5098444 :EIG00026: -0.4254460 -0.2544744 -0.1729442 0.2469843 0.2824794 :EIG00031: 0.2864670 0.3042472 0.3042472 0.3376483 0.3376483 :EIG00036: 0.3430477 0.3923711 0.4131656 0.4131656 0.4140247 :EIG00041: 0.4140247 0.4901596 0.5276324 0.5293131 0.5558817 :EIG00046: 0.5558817 0.5701189 0.6799385 0.7542953 0.7542953 :EIG00051: 0.7581786 0.7835802 0.8344467 0.8349059 0.8365583 :EIG00056: 0.8484040 0.8484040 0.8573846 0.8573846 0.8592183 :EIG00061: 0.8624653 0.8671297 0.8671297 0.8744992 0.8830500 :EIG00066: 0.8830500 0.9004488 0.9363212 0.9634157 0.9932124 :EIG00071: 1.0109500 1.0595451 1.0801009 1.0869549 1.0869549 :EIG00076: 1.1078308 1.1078308 1.1831000 1.2508692 1.2508692 :EIG00081: 1.2675054 1.3573925 1.4378311 1.4617262 1.4617262 :EIG00086: 1.5264879 1.5313133 1.5703664 1.5762919 1.5762919 :EIG00091: 1.6788890 1.6788890 1.6922734 1.7607800 1.8687987 :EIG00096: 1.9084434 1.9084434 1.9482618 1.9675564 1.9675564 :EIG00101: 1.9687286 1.9910174 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369617 0.421817 2.00000000 :BAN00039: 39 0.378304 0.439661 2.00000000 :BAN00040: 40 0.401625 0.441392 2.00000000 :BAN00041: 41 0.414025 0.458250 2.00000000 :BAN00042: 42 0.440608 0.494556 2.00000000 :BAN00043: 43 0.451383 0.527635 2.00000000 :BAN00044: 44 0.460391 0.546903 1.98146393 :BAN00045: 45 0.494410 0.557429 1.93388664 :BAN00046: 46 0.496535 0.557429 1.90522101 :BAN00047: 47 0.514568 0.657745 0.09578360 :BAN00048: 48 0.517908 0.681842 0.08365990 :BAN00049: 49 0.593449 0.754295 0.00000000 :BAN00050: 50 0.593916 0.754295 0.00000000 :BAN00051: 51 0.743812 0.835648 0.00000000 :BAN00052: 52 0.783580 0.836963 0.00000000 :BAN00053: 53 0.822396 0.842330 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1933 0.0261 2.1184 4.3052 0.0000 1.2979 1.2702 1.1716 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3958 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.884774 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.836388 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421214 :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 1.4813 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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209404 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.497226 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829647126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243127739 Ry :2S 001: 2S -59.166749663 Ry :2PP001: 2P* -50.869019766 Ry :2P 001: 2P -49.951592230 Ry :3S 001: 3S -5.836208980 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.028 0.000 0.000 -582.028 :1S 002: 1S -860.072751506 Ry :2S 002: 2S -108.205112446 Ry :2PP002: 2P* -96.561676181 Ry :2P 002: 2P -93.874390651 Ry :3S 002: 3S -12.961928996 Ry :3PP002: 3P* -9.050887158 Ry :3P 002: 3P -8.681835521 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544912261 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.955 0.000 0.000 -763.955 :1S 004: 1S -2844.675301888 Ry :2S 004: 2S -451.659474365 Ry :2PP004: 2P* -425.873781670 Ry :2P 004: 2P -395.508429123 Ry :3S 004: 3S -95.664282441 Ry :3PP004: 3P* -84.798325177 Ry :3P 004: 3P -78.879837216 Ry :3DD004: 3D* -59.858005962 Ry :3D 004: 3D -58.591846462 Ry :4S 004: 4S -18.370165680 Ry :4PP004: 4P* -14.373356938 Ry :4P 004: 4P -13.115595216 Ry :4DD004: 4D* -6.567179171 Ry :4D 004: 4D -6.349064393 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865209 0.000000 14883.120014 14888.985223 :RTO002: 2 39.252346 0.000000 34991.571869 35030.824215 :RTO003: 3 15.200584 0.000000 304.049958 319.250542 :RTO004: 4 321.197979 0.000000 350518.812577 350840.010556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212136 :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= 12.4246419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213959 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001830 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000692 :DIS : CHARGE DISTANCE ( 0.0010269 for atom 1 spin 1) 0.0003833 :BIG check (qbig,qrms,qtot) 0.342D-03 0.380D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10582 DISTAN 0.0001687 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003335 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.9988 Expected 0.3091 Next 0.2500 All 0.9990 :INFO : Bounds 0.341D-01 0.200D+00 0.400D+00 0.341D-01 :DIRM : MEMORY 8/8 RESCALE 4.308 RED 0.999 PRED 0.309 NEXT 0.250 :INFO : DMIXM and Projections 0.341D-01 0.250D+00 :DIRP : |BROYD|= 0.710D-03 |PRATT|= 0.962D-04 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.211D-02 |PRATT|= 0.487D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.283 0.000 0.000 159.283 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 0.000 159.283 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 159.283000000 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 -------- --------- :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 = 0.55098E+00 :EFG001: EFG = 0.76797 *10**21 V / m**2 V20 TOT/SRF= 0.66508 -0.03503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38399 0.00000 0.00000 -0.38399 0.00000 0.00000 0.00000 -0.38399 0.00000 0.00000 -0.38399 0.00000 0.00000 0.00000 0.76797 0.00000 0.00000 0.76797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34430E+00 :EFG002: EFG = -1.87717 *10**21 V / m**2 V20 TOT/SRF= -1.62567 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93858 0.00000 0.00000 0.93858 0.00000 0.00000 0.00000 0.93858 0.00000 0.00000 0.93858 0.00000 0.00000 0.00000 -1.87717 0.00000 0.00000 -1.87717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08303 *10**21 V / m**2 V20 TOT/SRF= 0.93793 -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 -0.54151 0.00000 0.00000 -0.54151 0.00000 0.00000 0.00000 -0.54151 0.00000 0.00000 -0.54151 0.00000 0.00000 0.00000 1.08303 0.00000 0.00000 1.08303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90160E-01 :EFG004: EFG = 3.50714 *10**21 V / m**2 V20 TOT/SRF= 3.03727 0.01218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75357 0.00000 0.00000 -1.75357 0.00000 0.00000 0.00000 -1.75357 0.00000 0.00000 -1.75357 0.00000 0.00000 0.00000 3.50714 0.00000 0.00000 3.50714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.655 0.000 0.000 741.655 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 885.126 0.000 0.000 885.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653875E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653875E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215245E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215245E-02 :DEN : DENSITY INTEGRALS = -19163.453517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19850 -0.83428 v5,v5c,v5x -1.05145 -0.29119 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96927 -0.63479 v5,v5c,v5x 0.33448 0.96927 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474844 -3.3474844 -3.3433808 -3.3433808 -3.3373434 :EIG00006: -3.3364717 -1.9687910 -1.9685487 -1.9679976 -1.9679976 :EIG00011: -1.9679403 -1.9679403 -1.9677984 -1.9677785 -1.9669665 :EIG00016: -1.9669208 -1.7310928 -1.7144242 -0.7939827 -0.6958694 :EIG00021: -0.5448875 -0.5448875 -0.5184891 -0.5098270 -0.5098270 :EIG00026: -0.4254390 -0.2544961 -0.1729690 0.2469688 0.2824608 :EIG00031: 0.2864529 0.3042384 0.3042384 0.3376293 0.3376293 :EIG00036: 0.3430262 0.3923354 0.4131438 0.4131438 0.4140104 :EIG00041: 0.4140104 0.4901466 0.5275978 0.5292998 0.5558618 :EIG00046: 0.5558618 0.5700793 0.6799246 0.7542760 0.7542760 :EIG00051: 0.7581833 0.7835937 0.8344264 0.8349354 0.8365528 :EIG00056: 0.8484331 0.8484331 0.8574129 0.8574129 0.8592481 :EIG00061: 0.8624886 0.8671611 0.8671611 0.8745268 0.8830806 :EIG00066: 0.8830806 0.9004583 0.9363419 0.9634245 0.9932226 :EIG00071: 1.0109620 1.0595399 1.0800961 1.0869484 1.0869484 :EIG00076: 1.1078336 1.1078336 1.1830949 1.2508609 1.2508609 :EIG00081: 1.2675019 1.3573872 1.4378170 1.4617193 1.4617193 :EIG00086: 1.5264677 1.5313099 1.5703527 1.5762839 1.5762839 :EIG00091: 1.6788799 1.6788799 1.6922615 1.7607753 1.8687945 :EIG00096: 1.9084374 1.9084374 1.9482631 1.9675454 1.9675454 :EIG00101: 1.9687264 1.9910142 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421801 2.00000000 :BAN00039: 39 0.378285 0.439642 2.00000000 :BAN00040: 40 0.401611 0.441374 2.00000000 :BAN00041: 41 0.414010 0.458221 2.00000000 :BAN00042: 42 0.440587 0.494542 2.00000000 :BAN00043: 43 0.451364 0.527601 2.00000000 :BAN00044: 44 0.460372 0.546888 1.98145394 :BAN00045: 45 0.494381 0.557409 1.93388925 :BAN00046: 46 0.496511 0.557409 1.90519462 :BAN00047: 47 0.514542 0.657727 0.09578543 :BAN00048: 48 0.517886 0.681826 0.08366691 :BAN00049: 49 0.593420 0.754276 0.00000000 :BAN00050: 50 0.593887 0.754276 0.00000000 :BAN00051: 51 0.743796 0.835673 0.00000000 :BAN00052: 52 0.783594 0.836991 0.00000000 :BAN00053: 53 0.822416 0.842358 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 32.731470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.907412.398318.1905 0.1845 2.5002 9.8981 0.0000 3.7611 1.7880 4.8901 7.7513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 1.8201 0.3741 6.3361 0.3695 18.1182 0.4209 0.1784 0.3812 :VZZ001: EFG INSIDE SPHERE 1 = 235.123577 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 21.334396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.9099 7.458011.8820 0.0755 3.3775 4.0805 0.0000 2.1246 3.3407 2.0602 4.3565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7970 0.3733 7.4451 0.3759 1.9212 0.3725 0.0752 0.3912 :VZZ002: EFG INSIDE SPHERE 2 = -163.712991 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 25.834666 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.931922.9647 0.6128 0.2504 5.143317.8214 0.0000 0.0632 0.2198 0.0671 0.2627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0748 0.3910 22.7941 0.3563 0.5829 0.3800 0.2415 0.3749 :VZZ003: EFG INSIDE SPHERE 3 = 123.979946 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 71.253618 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.5051 6.037818.903443.7739 1.7891 4.2487 0.0000 1.1417 0.4215 4.078913.2612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.6530 0.3663 1.2662 0.3606 18.8835 0.3701 43.7678 0.3908 :VZZ004: EFG INSIDE SPHERE 4 = 714.456874 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.655179 :SUM : SUM OF EIGENVALUES = -81.831305205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243205235 Ry :2S 001: 2S -59.166811533 Ry :2PP001: 2P* -50.869084029 Ry :2P 001: 2P -49.951656270 Ry :3S 001: 3S -5.836239660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.254 0.000 0.000 -582.254 :1S 002: 1S -860.072786324 Ry :2S 002: 2S -108.205147124 Ry :2PP002: 2P* -96.561710741 Ry :2P 002: 2P -93.874425225 Ry :3S 002: 3S -12.961966983 Ry :3PP002: 3P* -9.050925100 Ry :3P 002: 3P -8.681873489 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544971066 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.801 0.000 0.000 -763.801 :1S 004: 1S -2844.675273262 Ry :2S 004: 2S -451.659441046 Ry :2PP004: 2P* -425.873749305 Ry :2P 004: 2P -395.508396417 Ry :3S 004: 3S -95.664242278 Ry :3PP004: 3P* -84.798285329 Ry :3P 004: 3P -78.879797114 Ry :3DD004: 3D* -59.857966623 Ry :3D 004: 3D -58.591807020 Ry :4S 004: 4S -18.370125589 Ry :4PP004: 4P* -14.373317198 Ry :4P 004: 4P -13.115555838 Ry :4DD004: 4D* -6.567140845 Ry :4D 004: 4D -6.349026213 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 30.043372 0.000000 14883.120698 14913.164071 :RTO002: 2 70.962144 0.000000 34991.571938 35062.534082 :RTO003: 3 16.003293 0.000000 304.050007 320.053300 :RTO004: 4 493.412860 0.000000 350518.813354 351012.226214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 119.4854743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 44.7306254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 39.3336354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 27.8346656 :NTO004: TOTAL CHARGE IN SPHERE 4 = 117.2511071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 577.78554 0.42923 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 14.2040147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 8.0897176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 14.5422227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 44.5363448 :DIS : CHARGE DISTANCE (44.5363448 for atom 4 spin 1) 20.3430750 :BIG check (qbig,qrms,qtot) 0.148D+02 0.175D+02 0.203D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10522 DISTAN 10.4458538 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 10.1665635 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction ******** Expected 0.2500 Next 0.0001 All ******** :INFO : Bounds 0.171D-01 0.200D+00 0.100D+03 0.171D-01 :DIRM : MEMORY 8/8 RESCALE 4.343 RED ******** PRED 0.250 NEXT 0.000 :INFO : DMIXM and Projections 0.171D-01 0.753D-04 :DIRP : |BROYD|= 0.169D-02 |PRATT|= 0.300D+01 ANGLE= 115.2 DEGREES :DIRB : |BROYD|= 0.357D-02 |PRATT|= 0.787D+01 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.401 0.000 0.000 159.401 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.401 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.401000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55088E+00 :EFG001: EFG = 0.78679 *10**21 V / m**2 V20 TOT/SRF= 0.68138 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39339 0.00000 0.00000 -0.39339 0.00000 0.00000 0.00000 -0.39339 0.00000 0.00000 -0.39339 0.00000 0.00000 0.00000 0.78679 0.00000 0.00000 0.78679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85768 *10**21 V / m**2 V20 TOT/SRF= -1.60880 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92884 0.00000 0.00000 0.92884 0.00000 0.00000 0.00000 0.92884 0.00000 0.00000 0.92884 0.00000 0.00000 0.00000 -1.85768 0.00000 0.00000 -1.85768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08149 *10**21 V / m**2 V20 TOT/SRF= 0.93659 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54074 0.00000 0.00000 -0.54074 0.00000 0.00000 0.00000 -0.54074 0.00000 0.00000 -0.54074 0.00000 0.00000 0.00000 1.08149 0.00000 0.00000 1.08149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.51155 *10**21 V / m**2 V20 TOT/SRF= 3.04109 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75578 0.00000 0.00000 -1.75578 0.00000 0.00000 0.00000 -1.75578 0.00000 0.00000 -1.75578 0.00000 0.00000 0.00000 3.51155 0.00000 0.00000 3.51155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.986 0.000 0.000 741.986 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 884.461 0.000 0.000 884.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654222E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214802E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214802E-02 :DEN : DENSITY INTEGRALS = -19163.466813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19856 -0.83428 v5,v5c,v5x -1.05151 -0.29122 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63480 v5,v5c,v5x 0.33449 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475003 -3.3475003 -3.3433966 -3.3433966 -3.3374593 :EIG00006: -3.3365876 -1.9687296 -1.9684872 -1.9679397 -1.9679397 :EIG00011: -1.9678824 -1.9678824 -1.9677366 -1.9677167 -1.9669104 :EIG00016: -1.9668647 -1.7310328 -1.7143648 -0.7939120 -0.6957866 :EIG00021: -0.5448250 -0.5448250 -0.5184444 -0.5097653 -0.5097653 :EIG00026: -0.4253886 -0.2545036 -0.1729636 0.2470164 0.2824396 :EIG00031: 0.2865305 0.3043069 0.3043069 0.3375891 0.3375891 :EIG00036: 0.3430288 0.3923115 0.4131096 0.4131096 0.4140725 :EIG00041: 0.4140725 0.4900591 0.5275802 0.5292405 0.5558020 :EIG00046: 0.5558020 0.5700681 0.6799439 0.7542618 0.7542618 :EIG00051: 0.7582020 0.7836334 0.8344188 0.8350070 0.8365590 :EIG00056: 0.8485065 0.8485065 0.8574755 0.8574755 0.8593147 :EIG00061: 0.8625364 0.8672253 0.8672253 0.8745917 0.8831545 :EIG00066: 0.8831545 0.9005136 0.9363852 0.9634712 0.9932516 :EIG00071: 1.0110204 1.0595320 1.0801237 1.0869657 1.0869657 :EIG00076: 1.1078624 1.1078624 1.1831212 1.2508866 1.2508866 :EIG00081: 1.2675213 1.3573920 1.4378214 1.4617391 1.4617391 :EIG00086: 1.5264534 1.5313451 1.5703338 1.5762681 1.5762681 :EIG00091: 1.6789209 1.6789209 1.6922262 1.7607804 1.8687873 :EIG00096: 1.9084309 1.9084309 1.9482821 1.9675646 1.9675646 :EIG00101: 1.9687471 1.9910491 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369590 0.421873 2.00000000 :BAN00039: 39 0.378314 0.439581 2.00000000 :BAN00040: 40 0.401679 0.441303 2.00000000 :BAN00041: 41 0.414072 0.458178 2.00000000 :BAN00042: 42 0.440526 0.494454 2.00000000 :BAN00043: 43 0.451328 0.527583 2.00000000 :BAN00044: 44 0.460382 0.546844 1.98148245 :BAN00045: 45 0.494342 0.557352 1.93395588 :BAN00046: 46 0.496459 0.557352 1.90526324 :BAN00047: 47 0.514526 0.657712 0.09572769 :BAN00048: 48 0.517838 0.681842 0.08355508 :BAN00049: 49 0.593382 0.754262 0.00000000 :BAN00050: 50 0.593849 0.754262 0.00000000 :BAN00051: 51 0.743786 0.835735 0.00000000 :BAN00052: 52 0.783633 0.837062 0.00000000 :BAN00053: 53 0.822466 0.842426 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1938 0.0261 2.1184 4.3052 0.0000 1.2981 1.2700 1.1715 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1215 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.859013 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4680 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.834461 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421173 :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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3255 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209701 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 5.0452 0.3839 0.1628 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.498875 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829588977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243147639 Ry :2S 001: 2S -59.166775880 Ry :2PP001: 2P* -50.869044296 Ry :2P 001: 2P -49.951616928 Ry :3S 001: 3S -5.836284964 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.343 0.000 0.000 -582.343 :1S 002: 1S -860.072707016 Ry :2S 002: 2S -108.205075706 Ry :2PP002: 2P* -96.561638229 Ry :2P 002: 2P -93.874352863 Ry :3S 002: 3S -12.961905153 Ry :3PP002: 3P* -9.050863581 Ry :3P 002: 3P -8.681812246 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544856677 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.306 0.000 0.000 -763.306 :1S 004: 1S -2844.675176531 Ry :2S 004: 2S -451.659347304 Ry :2PP004: 2P* -425.873654982 Ry :2P 004: 2P -395.508302306 Ry :3S 004: 3S -95.664153670 Ry :3PP004: 3P* -84.798196447 Ry :3P 004: 3P -78.879708549 Ry :3DD004: 3D* -59.857877314 Ry :3D 004: 3D -58.591717812 Ry :4S 004: 4S -18.370046624 Ry :4PP004: 4P* -14.373238804 Ry :4P 004: 4P -13.115478182 Ry :4DD004: 4D* -6.567064794 Ry :4D 004: 4D -6.348950416 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865871 0.000000 14883.118953 14888.984824 :RTO002: 2 39.251992 0.000000 34991.571004 35030.822996 :RTO003: 3 15.200596 0.000000 304.049967 319.250563 :RTO004: 4 321.195203 0.000000 350518.811487 350840.006690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264329 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211732 :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= 12.4245295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002226 :DIS : CHARGE DISTANCE ( 0.0012042 for atom 1 spin 1) 0.0004291 :BIG check (qbig,qrms,qtot) 0.401D-03 0.440D-03 0.429D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10635 DISTAN 0.0001211 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003530 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.2574 All 0.0000 :INFO : Bounds 0.341D-01 0.200D+00 0.389D+00 0.341D-01 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.000 PRED 0.000 NEXT 0.257 :INFO : DMIXM and Projections 0.341D-01 0.257D+00 :DIRP : |BROYD|= 0.160D-02 |PRATT|= 0.706D-04 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.510D-03 ANGLE= 120.8 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433684 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262778 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213793 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.643 0.000 0.000 159.643 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.155 0.000 0.000 121.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.643 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.155 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.643000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.155000000 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 = 0.55100E+00 :EFG001: EFG = 0.76614 *10**21 V / m**2 V20 TOT/SRF= 0.66350 -0.03502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38307 0.00000 0.00000 -0.38307 0.00000 0.00000 0.00000 -0.38307 0.00000 0.00000 -0.38307 0.00000 0.00000 0.00000 0.76614 0.00000 0.00000 0.76614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.87621 *10**21 V / m**2 V20 TOT/SRF= -1.62484 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93810 0.00000 0.00000 0.93810 0.00000 0.00000 0.00000 0.93810 0.00000 0.00000 0.93810 0.00000 0.00000 0.00000 -1.87621 0.00000 0.00000 -1.87621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08297 *10**21 V / m**2 V20 TOT/SRF= 0.93788 -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 -0.54149 0.00000 0.00000 -0.54149 0.00000 0.00000 0.00000 -0.54149 0.00000 0.00000 -0.54149 0.00000 0.00000 0.00000 1.08297 0.00000 0.00000 1.08297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90149E-01 :EFG004: EFG = 3.50792 *10**21 V / m**2 V20 TOT/SRF= 3.03794 0.01218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75396 0.00000 0.00000 -1.75396 0.00000 0.00000 0.00000 -1.75396 0.00000 0.00000 -1.75396 0.00000 0.00000 0.00000 3.50792 0.00000 0.00000 3.50792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.300 0.000 0.000 741.300 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.613 0.000 0.000 885.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653903E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653903E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215243E-02 :DEN : DENSITY INTEGRALS = -19163.449222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19848 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19848 -0.83428 v5,v5c,v5x -1.05145 -0.29118 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63480 v5,v5c,v5x 0.33449 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474806 -3.3474806 -3.3433771 -3.3433771 -3.3373383 :EIG00006: -3.3364665 -1.9687669 -1.9685245 -1.9679742 -1.9679742 :EIG00011: -1.9679169 -1.9679169 -1.9677742 -1.9677543 -1.9669433 :EIG00016: -1.9668976 -1.7311223 -1.7144540 -0.7939981 -0.6958825 :EIG00021: -0.5449120 -0.5449120 -0.5185118 -0.5098519 -0.5098519 :EIG00026: -0.4254569 -0.2544793 -0.1729492 0.2469652 0.2824741 :EIG00031: 0.2864413 0.3042252 0.3042252 0.3376397 0.3376397 :EIG00036: 0.3430306 0.3923438 0.4131582 0.4131582 0.4139986 :EIG00041: 0.4139986 0.4901535 0.5276026 0.5293068 0.5558713 :EIG00046: 0.5558713 0.5700849 0.6799296 0.7542863 0.7542863 :EIG00051: 0.7581742 0.7835747 0.8344336 0.8348939 0.8365554 :EIG00056: 0.8483912 0.8483912 0.8573748 0.8573748 0.8592088 :EIG00061: 0.8624581 0.8671195 0.8671195 0.8744881 0.8830365 :EIG00066: 0.8830365 0.9004430 0.9363105 0.9634088 0.9932045 :EIG00071: 1.0109431 1.0595395 1.0800933 1.0869477 1.0869477 :EIG00076: 1.1078245 1.1078245 1.1830928 1.2508604 1.2508604 :EIG00081: 1.2674970 1.3573895 1.4378270 1.4617199 1.4617199 :EIG00086: 1.5264803 1.5313075 1.5703674 1.5762888 1.5762888 :EIG00091: 1.6788773 1.6788773 1.6922730 1.7607766 1.8687981 :EIG00096: 1.9084419 1.9084419 1.9482592 1.9675498 1.9675498 :EIG00101: 1.9687244 1.9910044 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369604 0.421789 2.00000000 :BAN00039: 39 0.378283 0.439650 2.00000000 :BAN00040: 40 0.401599 0.441383 2.00000000 :BAN00041: 41 0.413999 0.458228 2.00000000 :BAN00042: 42 0.440596 0.494549 2.00000000 :BAN00043: 43 0.451372 0.527605 2.00000000 :BAN00044: 44 0.460380 0.546895 1.98145567 :BAN00045: 45 0.494387 0.557419 1.93388901 :BAN00046: 46 0.496519 0.557419 1.90519584 :BAN00047: 47 0.514550 0.657734 0.09578795 :BAN00048: 48 0.517893 0.681831 0.08366809 :BAN00049: 49 0.593426 0.754286 0.00000000 :BAN00050: 50 0.593894 0.754286 0.00000000 :BAN00051: 51 0.743803 0.835637 0.00000000 :BAN00052: 52 0.783575 0.836951 0.00000000 :BAN00053: 53 0.822388 0.842318 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1934 0.0261 2.1184 4.3052 0.0000 1.2978 1.2703 1.1717 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3958 6.1211 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.892172 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.835715 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209154 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3641 0.3258 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.497533 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831062376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243192009 Ry :2S 001: 2S -59.166803282 Ry :2PP001: 2P* -50.869075116 Ry :2P 001: 2P -49.951647416 Ry :3S 001: 3S -5.836235783 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.014 0.000 0.000 -582.014 :1S 002: 1S -860.072766018 Ry :2S 002: 2S -108.205126570 Ry :2PP002: 2P* -96.561690299 Ry :2P 002: 2P -93.874404768 Ry :3S 002: 3S -12.961943386 Ry :3PP002: 3P* -9.050901474 Ry :3P 002: 3P -8.681849802 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976802 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.199 0.000 0.000 -764.199 :1S 004: 1S -2844.675334557 Ry :2S 004: 2S -451.659503986 Ry :2PP004: 2P* -425.873811916 Ry :2P 004: 2P -395.508459144 Ry :3S 004: 3S -95.664306659 Ry :3PP004: 3P* -84.798349672 Ry :3P 004: 3P -78.879861413 Ry :3DD004: 3D* -59.858030908 Ry :3D 004: 3D -58.591871307 Ry :4S 004: 4S -18.370182546 Ry :4PP004: 4P* -14.373373473 Ry :4P 004: 4P -13.115611293 Ry :4DD004: 4D* -6.567194337 Ry :4D 004: 4D -6.349079407 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865174 0.000000 14883.120668 14888.985842 :RTO002: 2 39.252537 0.000000 34991.572077 35030.824614 :RTO003: 3 15.200710 0.000000 304.049995 319.250705 :RTO004: 4 321.197955 0.000000 350518.814007 350840.011963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433684 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262778 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213793 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002590 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000857 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000821 :DIS : CHARGE DISTANCE ( 0.0011751 for atom 1 spin 1) 0.0004005 :BIG check (qbig,qrms,qtot) 0.392D-03 0.428D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10531 DISTAN 0.0001842 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003725 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 1.3089 Expected 0.2574 Next 0.2520 All 1.0660 :INFO : Bounds 0.320D-01 0.200D+00 0.397D+00 0.320D-01 :DIRM : MEMORY 8/8 RESCALE 4.386 RED 1.309 PRED 0.257 NEXT 0.252 :INFO : DMIXM and Projections 0.320D-01 0.252D+00 :DIRP : |BROYD|= 0.354D-03 |PRATT|= 0.100D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.747D-03 |PRATT|= 0.510D-03 ANGLE= 134.7 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262640 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.286 0.000 0.000 159.286 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 0.000 159.286 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 159.286000000 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 -------- --------- :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 = 0.55100E+00 :EFG001: EFG = 0.76240 *10**21 V / m**2 V20 TOT/SRF= 0.66026 -0.03504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38120 0.00000 0.00000 -0.38120 0.00000 0.00000 0.00000 -0.38120 0.00000 0.00000 -0.38120 0.00000 0.00000 0.00000 0.76240 0.00000 0.00000 0.76240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.87841 *10**21 V / m**2 V20 TOT/SRF= -1.62675 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93920 0.00000 0.00000 0.93920 0.00000 0.00000 0.00000 0.93920 0.00000 0.00000 0.93920 0.00000 0.00000 0.00000 -1.87841 0.00000 0.00000 -1.87841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08366 *10**21 V / m**2 V20 TOT/SRF= 0.93847 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54183 0.00000 0.00000 -0.54183 0.00000 0.00000 0.00000 -0.54183 0.00000 0.00000 -0.54183 0.00000 0.00000 0.00000 1.08366 0.00000 0.00000 1.08366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90153E-01 :EFG004: EFG = 3.50937 *10**21 V / m**2 V20 TOT/SRF= 3.03921 0.01218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75469 0.00000 0.00000 -1.75469 0.00000 0.00000 0.00000 -1.75469 0.00000 0.00000 -1.75469 0.00000 0.00000 0.00000 3.50937 0.00000 0.00000 3.50937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.251 0.000 0.000 741.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.341 0.000 0.000 885.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554929E-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 0.4215326E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215326E-02 :DEN : DENSITY INTEGRALS = -19163.448938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19849 -0.83428 v5,v5c,v5x -1.05147 -0.29120 -0.76027 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33448 0.96928 -0.63480 v5,v5c,v5x 0.33448 0.96928 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475030 -3.3475030 -3.3433996 -3.3433996 -3.3373448 :EIG00006: -3.3364731 -1.9687857 -1.9685433 -1.9679928 -1.9679928 :EIG00011: -1.9679355 -1.9679355 -1.9677930 -1.9677731 -1.9669619 :EIG00016: -1.9669162 -1.7311127 -1.7144443 -0.7939921 -0.6958768 :EIG00021: -0.5449038 -0.5449038 -0.5185043 -0.5098437 -0.5098437 :EIG00026: -0.4254509 -0.2544890 -0.1729604 0.2469639 0.2824647 :EIG00031: 0.2864456 0.3042308 0.3042308 0.3376311 0.3376311 :EIG00036: 0.3430215 0.3923231 0.4131480 0.4131480 0.4140030 :EIG00041: 0.4140030 0.4901456 0.5275809 0.5292990 0.5558608 :EIG00046: 0.5558608 0.5700617 0.6799246 0.7542771 0.7542771 :EIG00051: 0.7581759 0.7835807 0.8344216 0.8349075 0.8365531 :EIG00056: 0.8484046 0.8484046 0.8573864 0.8573864 0.8592214 :EIG00061: 0.8624667 0.8671323 0.8671323 0.8744995 0.8830507 :EIG00066: 0.8830507 0.9004481 0.9363197 0.9634132 0.9932101 :EIG00071: 1.0109496 1.0595378 1.0800936 1.0869455 1.0869455 :EIG00076: 1.1078271 1.1078271 1.1830927 1.2508583 1.2508583 :EIG00081: 1.2674986 1.3573867 1.4378202 1.4617172 1.4617172 :EIG00086: 1.5264706 1.5313062 1.5703614 1.5762855 1.5762855 :EIG00091: 1.6788765 1.6788765 1.6922668 1.7607738 1.8687970 :EIG00096: 1.9084393 1.9084393 1.9482601 1.9675464 1.9675464 :EIG00101: 1.9687241 1.9910048 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421793 2.00000000 :BAN00039: 39 0.378279 0.439639 2.00000000 :BAN00040: 40 0.401603 0.441373 2.00000000 :BAN00041: 41 0.414003 0.458212 2.00000000 :BAN00042: 42 0.440585 0.494541 2.00000000 :BAN00043: 43 0.451362 0.527584 2.00000000 :BAN00044: 44 0.460373 0.546888 1.98145154 :BAN00045: 45 0.494370 0.557408 1.93389386 :BAN00046: 46 0.496505 0.557408 1.90518413 :BAN00047: 47 0.514534 0.657725 0.09579432 :BAN00048: 48 0.517880 0.681825 0.08367615 :BAN00049: 49 0.593409 0.754277 0.00000000 :BAN00050: 50 0.593877 0.754277 0.00000000 :BAN00051: 51 0.743795 0.835648 0.00000000 :BAN00052: 52 0.783581 0.836964 0.00000000 :BAN00053: 53 0.822396 0.842331 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1935 0.0261 2.1184 4.3052 0.0000 1.2978 1.2703 1.1718 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3075 0.3809 0.3614 0.3958 6.1211 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.896725 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1130 -0.1959 0.0128 -0.3715 9.9609 -1.9678 0.0003 -1.6821 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.835432 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209182 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 0.1629 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.497243 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831758017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243222259 Ry :2S 001: 2S -59.166830870 Ry :2PP001: 2P* -50.869103212 Ry :2P 001: 2P -49.951675462 Ry :3S 001: 3S -5.836253571 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.975 0.000 0.000 -581.975 :1S 002: 1S -860.072787345 Ry :2S 002: 2S -108.205147147 Ry :2PP002: 2P* -96.561710981 Ry :2P 002: 2P -93.874425434 Ry :3S 002: 3S -12.961962504 Ry :3PP002: 3P* -9.050920537 Ry :3P 002: 3P -8.681868815 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544972981 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.951 0.000 0.000 -763.951 :1S 004: 1S -2844.675315324 Ry :2S 004: 2S -451.659484040 Ry :2PP004: 2P* -425.873792098 Ry :2P 004: 2P -395.508439279 Ry :3S 004: 3S -95.664286213 Ry :3PP004: 3P* -84.798329239 Ry :3P 004: 3P -78.879840996 Ry :3DD004: 3D* -59.858010486 Ry :3D 004: 3D -58.591850884 Ry :4S 004: 4S -18.370164668 Ry :4PP004: 4P* -14.373355807 Ry :4P 004: 4P -13.115593887 Ry :4DD004: 4D* -6.567177530 Ry :4D 004: 4D -6.349062694 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865178 0.000000 14883.120921 14888.986099 :RTO002: 2 39.252788 0.000000 34991.572272 35030.825059 :RTO003: 3 15.200712 0.000000 304.049998 319.250710 :RTO004: 4 321.197408 0.000000 350518.813894 350840.011302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212809 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262640 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000884 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001123 :DIS : CHARGE DISTANCE ( 0.0012494 for atom 1 spin 1) 0.0004314 :BIG check (qbig,qrms,qtot) 0.416D-03 0.455D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10501 DISTAN 0.0001964 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003961 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 1.0649 Expected 0.2520 Next 0.2976 All 1.0636 :INFO : Bounds 0.301D-01 0.200D+00 0.336D+00 0.301D-01 :DIRM : MEMORY 8/8 RESCALE 4.401 RED 1.065 PRED 0.252 NEXT 0.298 :INFO : DMIXM and Projections 0.301D-01 0.298D+00 :DIRP : |BROYD|= 0.386D-02 |PRATT|= 0.101D-03 ANGLE= 49.4 DEGREES :DIRB : |BROYD|= 0.988D-02 |PRATT|= 0.510D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.276 0.000 0.000 159.276 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 0.000 159.276 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 159.276000000 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 -------- --------- :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 = 0.55082E+00 :EFG001: EFG = 0.80487 *10**21 V / m**2 V20 TOT/SRF= 0.69704 -0.03497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40244 0.00000 0.00000 -0.40244 0.00000 0.00000 0.00000 -0.40244 0.00000 0.00000 -0.40244 0.00000 0.00000 0.00000 0.80487 0.00000 0.00000 0.80487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85035 *10**21 V / m**2 V20 TOT/SRF= -1.60245 -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 0.92518 0.00000 0.00000 0.92518 0.00000 0.00000 0.00000 0.92518 0.00000 0.00000 0.92518 0.00000 0.00000 0.00000 -1.85035 0.00000 0.00000 -1.85035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07620 *10**21 V / m**2 V20 TOT/SRF= 0.93202 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53810 0.00000 0.00000 -0.53810 0.00000 0.00000 0.00000 -0.53810 0.00000 0.00000 -0.53810 0.00000 0.00000 0.00000 1.07620 0.00000 0.00000 1.07620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90228E-01 :EFG004: EFG = 3.49411 *10**21 V / m**2 V20 TOT/SRF= 3.02599 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74705 0.00000 0.00000 -1.74705 0.00000 0.00000 0.00000 -1.74705 0.00000 0.00000 -1.74705 0.00000 0.00000 0.00000 3.49411 0.00000 0.00000 3.49411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.826 0.000 0.000 744.826 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.130 0.000 0.000 885.130 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654254E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654254E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214171E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214171E-02 :DEN : DENSITY INTEGRALS = -19163.480954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05145 -0.29120 -0.76025 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96929 -0.63480 v5,v5c,v5x 0.33448 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473767 -3.3473767 -3.3432725 -3.3432725 -3.3373908 :EIG00006: -3.3365190 -1.9686368 -1.9683945 -1.9678439 -1.9678439 :EIG00011: -1.9677866 -1.9677866 -1.9676443 -1.9676243 -1.9668135 :EIG00016: -1.9667678 -1.7310110 -1.7143417 -0.7939425 -0.6958407 :EIG00021: -0.5448082 -0.5448082 -0.5184240 -0.5097459 -0.5097459 :EIG00026: -0.4253885 -0.2544919 -0.1729383 0.2470135 0.2824721 :EIG00031: 0.2865001 0.3042737 0.3042737 0.3376161 0.3376161 :EIG00036: 0.3430531 0.3923967 0.4131339 0.4131339 0.4140351 :EIG00041: 0.4140351 0.4901145 0.5276837 0.5292963 0.5558479 :EIG00046: 0.5558479 0.5701815 0.6799622 0.7543063 0.7543063 :EIG00051: 0.7582248 0.7836497 0.8344645 0.8350286 0.8365652 :EIG00056: 0.8485300 0.8485300 0.8575023 0.8575023 0.8593396 :EIG00061: 0.8625634 0.8672537 0.8672537 0.8746218 0.8831779 :EIG00066: 0.8831779 0.9005308 0.9364061 0.9634906 0.9932625 :EIG00071: 1.0110382 1.0595377 1.0801308 1.0869763 1.0869763 :EIG00076: 1.1078657 1.1078657 1.1831333 1.2508974 1.2508974 :EIG00081: 1.2675169 1.3574007 1.4378497 1.4617544 1.4617544 :EIG00086: 1.5264773 1.5313704 1.5703317 1.5762695 1.5762695 :EIG00091: 1.6789297 1.6789297 1.6922181 1.7608002 1.8687810 :EIG00096: 1.9084318 1.9084318 1.9482967 1.9675769 1.9675769 :EIG00101: 1.9687519 1.9910672 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369623 0.421840 2.00000000 :BAN00039: 39 0.378319 0.439637 2.00000000 :BAN00040: 40 0.401641 0.441343 2.00000000 :BAN00041: 41 0.414035 0.458254 2.00000000 :BAN00042: 42 0.440571 0.494510 2.00000000 :BAN00043: 43 0.451378 0.527686 2.00000000 :BAN00044: 44 0.460402 0.546892 1.98148698 :BAN00045: 45 0.494425 0.557395 1.93394558 :BAN00046: 46 0.496528 0.557395 1.90529544 :BAN00047: 47 0.514595 0.657762 0.09571794 :BAN00048: 48 0.517904 0.681867 0.08355405 :BAN00049: 49 0.593469 0.754306 0.00000000 :BAN00050: 50 0.593936 0.754306 0.00000000 :BAN00051: 51 0.743831 0.835759 0.00000000 :BAN00052: 52 0.783650 0.837084 0.00000000 :BAN00053: 53 0.822489 0.842450 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1933 0.0261 2.1184 4.3052 0.0000 1.2981 1.2698 1.1713 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1209 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.842735 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.834606 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 3.0150 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 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209805 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498831 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0452 0.3839 0.1628 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 -1.7067 4.7715 -0.5225 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.500275 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825515369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1255220764 = 26.1686486072 sum_i Sigma_oo(i)*n(i)/2= 81.8867834696 *n/2= 81.876075922 :EORB -0.698318596374 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242972121 Ry :2S 001: 2S -59.166592700 Ry :2PP001: 2P* -50.868860482 Ry :2P 001: 2P -49.951433212 Ry :3S 001: 3S -5.836172064 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.187 0.000 0.000 -584.187 :1S 002: 1S -860.072567913 Ry :2S 002: 2S -108.204948489 Ry :2PP002: 2P* -96.561509040 Ry :2P 002: 2P -93.874223946 Ry :3S 002: 3S -12.961805728 Ry :3PP002: 3P* -9.050764792 Ry :3P 002: 3P -8.681714169 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545003832 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.037 0.000 0.000 -764.037 :1S 004: 1S -2844.675148482 Ry :2S 004: 2S -451.659320720 Ry :2PP004: 2P* -425.873628204 Ry :2P 004: 2P -395.508275608 Ry :3S 004: 3S -95.664127687 Ry :3PP004: 3P* -84.798170441 Ry :3P 004: 3P -78.879682540 Ry :3DD004: 3D* -59.857851329 Ry :3D 004: 3D -58.591691829 Ry :4S 004: 4S -18.370018995 Ry :4PP004: 4P* -14.373211143 Ry :4P 004: 4P -13.115450455 Ry :4DD004: 4D* -6.567037122 Ry :4D 004: 4D -6.348922734 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866081 0.000000 14883.117099 14888.983179 :RTO002: 2 39.250834 0.000000 34991.568992 35030.819826 :RTO003: 3 15.200977 0.000000 304.050066 319.251043 :RTO004: 4 321.194040 0.000000 350518.810667 350840.004708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214014 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213176 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000998 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002758 :DIS : CHARGE DISTANCE ( 0.0004724 for atom 1 spin 1) 0.0002376 :BIG check (qbig,qrms,qtot) 0.157D-03 0.200D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10772 DISTAN 0.0001595 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001535 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.6362 Expected 0.2976 Next 0.7497 All 0.4116 :INFO : Bounds 0.602D-01 0.200D+00 0.133D+00 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.326 RED 0.636 PRED 0.298 NEXT 0.750 :INFO : DMIXM and Projections 0.602D-01 0.750D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.161D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.420D-03 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.639 0.000 0.000 160.639 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.093 0.000 0.000 121.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.639 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.639000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.093000000 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 = 0.55085E+00 :EFG001: EFG = 0.80527 *10**21 V / m**2 V20 TOT/SRF= 0.69738 -0.03497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40263 0.00000 0.00000 -0.40263 0.00000 0.00000 0.00000 -0.40263 0.00000 0.00000 -0.40263 0.00000 0.00000 0.00000 0.80527 0.00000 0.00000 0.80527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.85352 *10**21 V / m**2 V20 TOT/SRF= -1.60519 -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 0.92676 0.00000 0.00000 0.92676 0.00000 0.00000 0.00000 0.92676 0.00000 0.00000 0.92676 0.00000 0.00000 0.00000 -1.85352 0.00000 0.00000 -1.85352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07506 *10**21 V / m**2 V20 TOT/SRF= 0.93103 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53753 0.00000 0.00000 -0.53753 0.00000 0.00000 0.00000 -0.53753 0.00000 0.00000 -0.53753 0.00000 0.00000 0.00000 1.07506 0.00000 0.00000 1.07506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.49017 *10**21 V / m**2 V20 TOT/SRF= 3.02258 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74509 0.00000 0.00000 -1.74509 0.00000 0.00000 0.00000 -1.74509 0.00000 0.00000 -1.74509 0.00000 0.00000 0.00000 3.49017 0.00000 0.00000 3.49017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.782 0.000 0.000 744.782 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 885.647 0.000 0.000 885.647 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4042082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4042082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214146E-02 :DEN : DENSITY INTEGRALS = -19163.479375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19849 -0.83429 v5,v5c,v5x -1.05140 -0.29115 -0.76025 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96929 -0.63480 v5,v5c,v5x 0.33448 0.96929 -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: -3.3473067 -3.3473067 -3.3432044 -3.3432044 -3.3373167 :EIG00006: -3.3364453 -1.9686145 -1.9683722 -1.9678203 -1.9678203 :EIG00011: -1.9677630 -1.9677630 -1.9676221 -1.9676021 -1.9667894 :EIG00016: -1.9667437 -1.7310498 -1.7143808 -0.7939627 -0.6958564 :EIG00021: -0.5448432 -0.5448432 -0.5184553 -0.5097816 -0.5097816 :EIG00026: -0.4254122 -0.2544700 -0.1729165 0.2470123 0.2825019 :EIG00031: 0.2864836 0.3042554 0.3042554 0.3376555 0.3376555 :EIG00036: 0.3430791 0.3924587 0.4131713 0.4131713 0.4140253 :EIG00041: 0.4140253 0.4901747 0.5277483 0.5293446 0.5559000 :EIG00046: 0.5559000 0.5702500 0.6799704 0.7543383 0.7543383 :EIG00051: 0.7582180 0.7836251 0.8344960 0.8349795 0.8365673 :EIG00056: 0.8484803 0.8484803 0.8574578 0.8574578 0.8592919 :EIG00061: 0.8625285 0.8672061 0.8672061 0.8745780 0.8831268 :EIG00066: 0.8831268 0.9005041 0.9363754 0.9634684 0.9932445 :EIG00071: 1.0110082 1.0595470 1.0801266 1.0869767 1.0869767 :EIG00076: 1.1078527 1.1078527 1.1831303 1.2508971 1.2508971 :EIG00081: 1.2675132 1.3574045 1.4378639 1.4617547 1.4617547 :EIG00086: 1.5265039 1.5313627 1.5703475 1.5762820 1.5762820 :EIG00091: 1.6789246 1.6789246 1.6922392 1.7608056 1.8687854 :EIG00096: 1.9084380 1.9084380 1.9482901 1.9675810 1.9675810 :EIG00101: 1.9687458 1.9910608 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369652 0.421828 2.00000000 :BAN00039: 39 0.378331 0.439691 2.00000000 :BAN00040: 40 0.401629 0.441396 2.00000000 :BAN00041: 41 0.414025 0.458316 2.00000000 :BAN00042: 42 0.440624 0.494571 2.00000000 :BAN00043: 43 0.451421 0.527751 2.00000000 :BAN00044: 44 0.460420 0.546934 1.98148218 :BAN00045: 45 0.494488 0.557445 1.93390689 :BAN00046: 46 0.496587 0.557445 1.90528964 :BAN00047: 47 0.514641 0.657795 0.09573223 :BAN00048: 48 0.517960 0.681880 0.08358906 :BAN00049: 49 0.593533 0.754338 0.00000000 :BAN00050: 50 0.593999 0.754338 0.00000000 :BAN00051: 51 0.743859 0.835717 0.00000000 :BAN00052: 52 0.783625 0.837036 0.00000000 :BAN00053: 53 0.822457 0.842404 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2936 1.2794 1.1707 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.294201 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.796491 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211727 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503875 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822912654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242895349 Ry :2S 001: 2S -59.166511691 Ry :2PP001: 2P* -50.868779833 Ry :2P 001: 2P -49.951352536 Ry :3S 001: 3S -5.836097845 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.192 0.000 0.000 -584.192 :1S 002: 1S -860.072548250 Ry :2S 002: 2S -108.204928141 Ry :2PP002: 2P* -96.561488880 Ry :2P 002: 2P -93.874203762 Ry :3S 002: 3S -12.961782507 Ry :3PP002: 3P* -9.050741580 Ry :3P 002: 3P -8.681690921 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545001855 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.493 0.000 0.000 -764.493 :1S 004: 1S -2844.675214459 Ry :2S 004: 2S -451.659387838 Ry :2PP004: 2P* -425.873695106 Ry :2P 004: 2P -395.508342589 Ry :3S 004: 3S -95.664195443 Ry :3PP004: 3P* -84.798238194 Ry :3P 004: 3P -78.879750227 Ry :3DD004: 3D* -59.857919088 Ry :3D 004: 3D -58.591759578 Ry :4S 004: 4S -18.370080083 Ry :4PP004: 4P* -14.373271679 Ry :4P 004: 4P -13.115510317 Ry :4DD004: 4D* -6.567095396 Ry :4D 004: 4D -6.348980771 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866285 0.000000 14883.116898 14888.983183 :RTO002: 2 39.249629 0.000000 34991.568980 35030.818610 :RTO003: 3 15.200925 0.000000 304.050045 319.250971 :RTO004: 4 321.196534 0.000000 350518.811099 350840.007633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213928 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000651 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001040 :DIS : CHARGE DISTANCE ( 0.0013296 for atom 1 spin 1) 0.0003970 :BIG check (qbig,qrms,qtot) 0.443D-03 0.473D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10798 DISTAN 0.0003699 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007560 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 3.8495 Expected 0.7497 Next 0.1542 All 4.6435 :INFO : Bounds 0.301D-01 0.200D+00 0.649D+00 0.301D-01 :DIRM : MEMORY 8/8 RESCALE 4.249 RED 3.849 PRED 0.750 NEXT 0.154 :INFO : DMIXM and Projections 0.301D-01 0.154D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.183D-03 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.413D-03 |PRATT|= 0.972D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4241994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265469 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.590 0.000 0.000 160.590 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.154 0.000 0.000 121.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.590 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.590000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.154000000 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 = 0.55084E+00 :EFG001: EFG = 0.80731 *10**21 V / m**2 V20 TOT/SRF= 0.69915 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40365 0.00000 0.00000 -0.40365 0.00000 0.00000 0.00000 -0.40365 0.00000 0.00000 -0.40365 0.00000 0.00000 0.00000 0.80731 0.00000 0.00000 0.80731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.85054 *10**21 V / m**2 V20 TOT/SRF= -1.60261 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92527 0.00000 0.00000 0.92527 0.00000 0.00000 0.00000 0.92527 0.00000 0.00000 0.92527 0.00000 0.00000 0.00000 -1.85054 0.00000 0.00000 -1.85054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07537 *10**21 V / m**2 V20 TOT/SRF= 0.93130 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53768 0.00000 0.00000 -0.53768 0.00000 0.00000 0.00000 -0.53768 0.00000 0.00000 -0.53768 0.00000 0.00000 0.00000 1.07537 0.00000 0.00000 1.07537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.49126 *10**21 V / m**2 V20 TOT/SRF= 3.02352 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74563 0.00000 0.00000 -1.74563 0.00000 0.00000 0.00000 -1.74563 0.00000 0.00000 -1.74563 0.00000 0.00000 0.00000 3.49126 0.00000 0.00000 3.49126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.778 0.000 0.000 744.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.559 0.000 0.000 885.559 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555619E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654308E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214136E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214136E-02 :DEN : DENSITY INTEGRALS = -19163.483627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05140 -0.29115 -0.76025 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96928 -0.63480 v5,v5c,v5x 0.33448 0.96928 -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: -3.3473023 -3.3473023 -3.3432000 -3.3432000 -3.3373247 :EIG00006: -3.3364533 -1.9686133 -1.9683709 -1.9678198 -1.9678198 :EIG00011: -1.9677626 -1.9677626 -1.9676208 -1.9676009 -1.9667893 :EIG00016: -1.9667436 -1.7310320 -1.7143627 -0.7939545 -0.6958503 :EIG00021: -0.5448282 -0.5448282 -0.5184416 -0.5097660 -0.5097660 :EIG00026: -0.4254016 -0.2544744 -0.1729205 0.2470155 0.2824963 :EIG00031: 0.2864898 0.3042623 0.3042623 0.3376505 0.3376505 :EIG00036: 0.3430788 0.3924584 0.4131658 0.4131658 0.4140309 :EIG00041: 0.4140309 0.4901669 0.5277513 0.5293387 0.5558946 :EIG00046: 0.5558946 0.5702533 0.6799705 0.7543365 0.7543365 :EIG00051: 0.7582250 0.7836378 0.8344969 0.8350036 0.8365682 :EIG00056: 0.8485055 0.8485055 0.8574812 0.8574812 0.8593164 :EIG00061: 0.8625479 0.8672313 0.8672313 0.8746015 0.8831532 :EIG00066: 0.8831532 0.9005150 0.9363938 0.9634786 0.9932553 :EIG00071: 1.0110204 1.0595469 1.0801290 1.0869790 1.0869790 :EIG00076: 1.1078591 1.1078591 1.1831323 1.2509001 1.2509001 :EIG00081: 1.2675160 1.3574054 1.4378610 1.4617566 1.4617566 :EIG00086: 1.5265012 1.5313661 1.5703425 1.5762799 1.5762799 :EIG00091: 1.6789282 1.6789282 1.6922339 1.7608062 1.8687836 :EIG00096: 1.9084368 1.9084368 1.9482933 1.9675809 1.9675809 :EIG00101: 1.9687487 1.9910675 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369650 0.421834 2.00000000 :BAN00039: 39 0.378333 0.439686 2.00000000 :BAN00040: 40 0.401635 0.441389 2.00000000 :BAN00041: 41 0.414031 0.458314 2.00000000 :BAN00042: 42 0.440619 0.494563 2.00000000 :BAN00043: 43 0.451417 0.527754 2.00000000 :BAN00044: 44 0.460418 0.546929 1.98148752 :BAN00045: 45 0.494488 0.557440 1.93391358 :BAN00046: 46 0.496583 0.557440 1.90530532 :BAN00047: 47 0.514641 0.657793 0.09572515 :BAN00048: 48 0.517957 0.681880 0.08357883 :BAN00049: 49 0.593532 0.754337 0.00000000 :BAN00050: 50 0.593998 0.754337 0.00000000 :BAN00051: 51 0.743859 0.835739 0.00000000 :BAN00052: 52 0.783638 0.837060 0.00000000 :BAN00053: 53 0.822474 0.842427 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2936 1.2794 1.1707 2.4491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.290251 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.796784 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211737 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.504035 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822665770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242868775 Ry :2S 001: 2S -59.166491651 Ry :2PP001: 2P* -50.868758700 Ry :2P 001: 2P -49.951331505 Ry :3S 001: 3S -5.836096689 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.183 0.000 0.000 -584.183 :1S 002: 1S -860.072544095 Ry :2S 002: 2S -108.204925080 Ry :2PP002: 2P* -96.561485638 Ry :2P 002: 2P -93.874200544 Ry :3S 002: 3S -12.961781484 Ry :3PP002: 3P* -9.050740594 Ry :3P 002: 3P -8.681689980 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544997839 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.422 0.000 0.000 -764.422 :1S 004: 1S -2844.675172450 Ry :2S 004: 2S -451.659346137 Ry :2PP004: 2P* -425.873653327 Ry :2P 004: 2P -395.508300837 Ry :3S 004: 3S -95.664155165 Ry :3PP004: 3P* -84.798197826 Ry :3P 004: 3P -78.879709994 Ry :3DD004: 3D* -59.857878565 Ry :3D 004: 3D -58.591719094 Ry :4S 004: 4S -18.370045986 Ry :4PP004: 4P* -14.373238003 Ry :4P 004: 4P -13.115477172 Ry :4DD004: 4D* -6.567063453 Ry :4D 004: 4D -6.348949016 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866368 0.000000 14883.116493 14888.982861 :RTO002: 2 39.249600 0.000000 34991.568877 35030.818476 :RTO003: 3 15.200934 0.000000 304.050048 319.250982 :RTO004: 4 321.195549 0.000000 350518.810351 350840.005899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4241994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265469 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000732 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001485 :DIS : CHARGE DISTANCE ( 0.0012776 for atom 1 spin 1) 0.0003963 :BIG check (qbig,qrms,qtot) 0.426D-03 0.456D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10797 DISTAN 0.0003647 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007435 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9847 Expected 0.1542 Next 0.1546 All 0.9836 :INFO : Bounds 0.306D-01 0.200D+00 0.647D+00 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 0.985 PRED 0.154 NEXT 0.155 :INFO : DMIXM and Projections 0.306D-01 0.155D+00 :DIRP : |BROYD|= 0.563D-03 |PRATT|= 0.184D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.972D-03 ANGLE= 130.3 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213039 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.595 0.000 0.000 160.595 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.137 0.000 0.000 121.137 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.595 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.137 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.137000000 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 = 0.55087E+00 :EFG001: EFG = 0.80352 *10**21 V / m**2 V20 TOT/SRF= 0.69587 -0.03501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40176 0.00000 0.00000 -0.40176 0.00000 0.00000 0.00000 -0.40176 0.00000 0.00000 -0.40176 0.00000 0.00000 0.00000 0.80352 0.00000 0.00000 0.80352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.85946 *10**21 V / m**2 V20 TOT/SRF= -1.61034 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92973 0.00000 0.00000 0.92973 0.00000 0.00000 0.00000 0.92973 0.00000 0.00000 0.92973 0.00000 0.00000 0.00000 -1.85946 0.00000 0.00000 -1.85946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.07328 *10**21 V / m**2 V20 TOT/SRF= 0.92949 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53664 0.00000 0.00000 -0.53664 0.00000 0.00000 0.00000 -0.53664 0.00000 0.00000 -0.53664 0.00000 0.00000 0.00000 1.07328 0.00000 0.00000 1.07328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90196E-01 :EFG004: EFG = 3.48470 *10**21 V / m**2 V20 TOT/SRF= 3.01784 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74235 0.00000 0.00000 -1.74235 0.00000 0.00000 0.00000 -1.74235 0.00000 0.00000 -1.74235 0.00000 0.00000 0.00000 3.48470 0.00000 0.00000 3.48470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.371 0.000 0.000 745.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.684 0.000 0.000 885.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553950E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654214E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654214E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214021E-02 :DEN : DENSITY INTEGRALS = -19163.472772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19847 -0.83430 v5,v5c,v5x -1.05139 -0.29116 -0.76024 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96929 -0.63480 v5,v5c,v5x 0.33449 0.96929 -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: -3.3473130 -3.3473130 -3.3432109 -3.3432109 -3.3373027 :EIG00006: -3.3364314 -1.9686090 -1.9683666 -1.9678121 -1.9678121 :EIG00011: -1.9677548 -1.9677548 -1.9676166 -1.9675967 -1.9667802 :EIG00016: -1.9667345 -1.7310763 -1.7144078 -0.7939777 -0.6958701 :EIG00021: -0.5448649 -0.5448649 -0.5184749 -0.5098042 -0.5098042 :EIG00026: -0.4254289 -0.2544641 -0.1729094 0.2470075 0.2825131 :EIG00031: 0.2864730 0.3042422 0.3042422 0.3376624 0.3376624 :EIG00036: 0.3430784 0.3924588 0.4131788 0.4131788 0.4140127 :EIG00041: 0.4140127 0.4901884 0.5277426 0.5293569 0.5559081 :EIG00046: 0.5559081 0.5702449 0.6799722 0.7543421 0.7543421 :EIG00051: 0.7582078 0.7836053 0.8344931 0.8349416 0.8365657 :EIG00056: 0.8484406 0.8484406 0.8574205 0.8574205 0.8592524 :EIG00061: 0.8624973 0.8671657 0.8671657 0.8745410 0.8830848 :EIG00066: 0.8830848 0.9004894 0.9363457 0.9634548 0.9932274 :EIG00071: 1.0109919 1.0595467 1.0801245 1.0869741 1.0869741 :EIG00076: 1.1078426 1.1078426 1.1831300 1.2508930 1.2508930 :EIG00081: 1.2675085 1.3574026 1.4378723 1.4617534 1.4617534 :EIG00086: 1.5265073 1.5313622 1.5703540 1.5762844 1.5762844 :EIG00091: 1.6789208 1.6789208 1.6922443 1.7608066 1.8687877 :EIG00096: 1.9084392 1.9084392 1.9482874 1.9675830 1.9675830 :EIG00101: 1.9687419 1.9910520 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421815 2.00000000 :BAN00039: 39 0.378326 0.439700 2.00000000 :BAN00040: 40 0.401617 0.441405 2.00000000 :BAN00041: 41 0.414013 0.458319 2.00000000 :BAN00042: 42 0.440631 0.494585 2.00000000 :BAN00043: 43 0.451428 0.527745 2.00000000 :BAN00044: 44 0.460424 0.546945 1.98147293 :BAN00045: 45 0.494488 0.557453 1.93390278 :BAN00046: 46 0.496592 0.557453 1.90526462 :BAN00047: 47 0.514640 0.657799 0.09574961 :BAN00048: 48 0.517964 0.681881 0.08361005 :BAN00049: 49 0.593534 0.754342 0.00000000 :BAN00050: 50 0.594001 0.754342 0.00000000 :BAN00051: 51 0.743861 0.835683 0.00000000 :BAN00052: 52 0.783605 0.836998 0.00000000 :BAN00053: 53 0.822428 0.842367 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3052 0.0000 1.2935 1.2795 1.1708 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1204 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.300606 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.795418 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211822 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499092 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503549 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.823140146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242944358 Ry :2S 001: 2S -59.166546300 Ry :2PP001: 2P* -50.868816659 Ry :2P 001: 2P -49.951389160 Ry :3S 001: 3S -5.836098702 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.584 0.000 0.000 -584.584 :1S 002: 1S -860.072541060 Ry :2S 002: 2S -108.204920341 Ry :2PP002: 2P* -96.561481162 Ry :2P 002: 2P -93.874196034 Ry :3S 002: 3S -12.961775155 Ry :3PP002: 3P* -9.050734254 Ry :3P 002: 3P -8.681683620 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545027777 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.543 0.000 0.000 -764.543 :1S 004: 1S -2844.675283641 Ry :2S 004: 2S -451.659457274 Ry :2PP004: 2P* -425.873764539 Ry :2P 004: 2P -395.508412025 Ry :3S 004: 3S -95.664263240 Ry :3PP004: 3P* -84.798306107 Ry :3P 004: 3P -78.879817930 Ry :3DD004: 3D* -59.857987223 Ry :3D 004: 3D -58.591827657 Ry :4S 004: 4S -18.370136700 Ry :4PP004: 4P* -14.373327504 Ry :4P 004: 4P -13.115565146 Ry :4DD004: 4D* -6.567147982 Ry :4D 004: 4D -6.349033005 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866171 0.000000 14883.117560 14888.983731 :RTO002: 2 39.249609 0.000000 34991.568869 35030.818478 :RTO003: 3 15.200970 0.000000 304.050056 319.251027 :RTO004: 4 321.198202 0.000000 350518.812233 350840.010435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214041 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213039 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000931 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0014429 for atom 1 spin 1) 0.0004176 :BIG check (qbig,qrms,qtot) 0.481D-03 0.513D-03 0.418D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10825 DISTAN 0.0003907 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007865 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0645 Expected 0.1546 Next 0.1048 All 1.0584 :INFO : Bounds 0.289D-01 0.200D+00 0.954D+00 0.289D-01 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 1.065 PRED 0.155 NEXT 0.105 :INFO : DMIXM and Projections 0.289D-01 0.105D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.186D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.972D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.787 0.000 0.000 160.787 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.141 0.000 0.000 121.141 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.787 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.141 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.787000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.141000000 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 = 0.55087E+00 :EFG001: EFG = 0.80770 *10**21 V / m**2 V20 TOT/SRF= 0.69949 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40385 0.00000 0.00000 -0.40385 0.00000 0.00000 0.00000 -0.40385 0.00000 0.00000 -0.40385 0.00000 0.00000 0.00000 0.80770 0.00000 0.00000 0.80770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34439E+00 :EFG002: EFG = -1.84815 *10**21 V / m**2 V20 TOT/SRF= -1.60055 -0.02158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92408 0.00000 0.00000 0.92408 0.00000 0.00000 0.00000 0.92408 0.00000 0.00000 0.92408 0.00000 0.00000 0.00000 -1.84815 0.00000 0.00000 -1.84815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.07689 *10**21 V / m**2 V20 TOT/SRF= 0.93261 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53844 0.00000 0.00000 -0.53844 0.00000 0.00000 0.00000 -0.53844 0.00000 0.00000 -0.53844 0.00000 0.00000 0.00000 1.07689 0.00000 0.00000 1.07689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90181E-01 :EFG004: EFG = 3.49575 *10**21 V / m**2 V20 TOT/SRF= 3.02740 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74787 0.00000 0.00000 -1.74787 0.00000 0.00000 0.00000 -1.74787 0.00000 0.00000 -1.74787 0.00000 0.00000 0.00000 3.49575 0.00000 0.00000 3.49575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.055 0.000 0.000 744.055 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 886.906 0.000 0.000 886.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556000E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214408E-02 :DEN : DENSITY INTEGRALS = -19163.469295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19846 -0.83429 v5,v5c,v5x -1.05139 -0.29112 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472829 -3.3472829 -3.3431806 -3.3431806 -3.3373156 :EIG00006: -3.3364442 -1.9685802 -1.9683378 -1.9677880 -1.9677880 :EIG00011: -1.9677307 -1.9677307 -1.9675875 -1.9675676 -1.9667578 :EIG00016: -1.9667121 -1.7311012 -1.7144326 -0.7939888 -0.6958784 :EIG00021: -0.5448871 -0.5448871 -0.5184950 -0.5098262 -0.5098262 :EIG00026: -0.4254441 -0.2544480 -0.1728889 0.2470048 0.2825192 :EIG00031: 0.2864612 0.3042326 0.3042326 0.3376704 0.3376704 :EIG00036: 0.3430897 0.3924838 0.4131918 0.4131918 0.4140057 :EIG00041: 0.4140057 0.4901849 0.5277758 0.5293546 0.5559137 :EIG00046: 0.5559137 0.5702761 0.6799751 0.7543526 0.7543526 :EIG00051: 0.7582007 0.7835900 0.8345137 0.8349057 0.8365666 :EIG00056: 0.8484043 0.8484043 0.8573905 0.8573905 0.8592228 :EIG00061: 0.8624747 0.8671327 0.8671327 0.8745105 0.8830471 :EIG00066: 0.8830471 0.9004758 0.9363182 0.9634395 0.9932088 :EIG00071: 1.0109729 1.0595427 1.0801185 1.0869714 1.0869714 :EIG00076: 1.1078336 1.1078336 1.1831221 1.2508928 1.2508928 :EIG00081: 1.2675010 1.3574065 1.4378754 1.4617514 1.4617514 :EIG00086: 1.5265197 1.5313527 1.5703632 1.5762851 1.5762851 :EIG00091: 1.6789163 1.6789163 1.6922547 1.7608050 1.8687870 :EIG00096: 1.9084394 1.9084394 1.9482801 1.9675836 1.9675836 :EIG00101: 1.9687382 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 0.369664 0.421807 2.00000000 :BAN00039: 39 0.378330 0.439705 2.00000000 :BAN00040: 40 0.401608 0.441409 2.00000000 :BAN00041: 41 0.414006 0.458336 2.00000000 :BAN00042: 42 0.440639 0.494581 2.00000000 :BAN00043: 43 0.451433 0.527779 2.00000000 :BAN00044: 44 0.460431 0.546944 1.98148976 :BAN00045: 45 0.494510 0.557459 1.93390762 :BAN00046: 46 0.496602 0.557459 1.90530915 :BAN00047: 47 0.514663 0.657807 0.09572111 :BAN00048: 48 0.517976 0.681886 0.08357236 :BAN00049: 49 0.593552 0.754353 0.00000000 :BAN00050: 50 0.594019 0.754353 0.00000000 :BAN00051: 51 0.743869 0.835653 0.00000000 :BAN00052: 52 0.783590 0.836963 0.00000000 :BAN00053: 53 0.822406 0.842333 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3052 0.0000 1.2936 1.2793 1.1707 2.4491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3042 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.287652 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.796838 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 3.0150 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211184 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499148 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.505736 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822580878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242917084 Ry :2S 001: 2S -59.166510375 Ry :2PP001: 2P* -50.868781509 Ry :2P 001: 2P -49.951353945 Ry :3S 001: 3S -5.836081564 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.676 0.000 0.000 -583.676 :1S 002: 1S -860.072517657 Ry :2S 002: 2S -108.204898754 Ry :2PP002: 2P* -96.561459416 Ry :2P 002: 2P -93.874174308 Ry :3S 002: 3S -12.961749672 Ry :3PP002: 3P* -9.050708664 Ry :3P 002: 3P -8.681657906 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545011185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.535 0.000 0.000 -765.535 :1S 004: 1S -2844.675371504 Ry :2S 004: 2S -451.659537251 Ry :2PP004: 2P* -425.873846145 Ry :2P 004: 2P -395.508493048 Ry :3S 004: 3S -95.664329078 Ry :3PP004: 3P* -84.798372667 Ry :3P 004: 3P -78.879883721 Ry :3DD004: 3D* -59.858054974 Ry :3D 004: 3D -58.591895145 Ry :4S 004: 4S -18.370184613 Ry :4PP004: 4P* -14.373374742 Ry :4P 004: 4P -13.115611402 Ry :4DD004: 4D* -6.567192328 Ry :4D 004: 4D -6.349077025 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866281 0.000000 14883.117330 14888.983611 :RTO002: 2 39.249087 0.000000 34991.569115 35030.818201 :RTO003: 3 15.200870 0.000000 304.050033 319.250903 :RTO004: 4 321.199365 0.000000 350518.815392 350840.014756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213741 :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= 12.4244336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0013081 for atom 1 spin 1) 0.0003573 :BIG check (qbig,qrms,qtot) 0.436D-03 0.463D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10786 DISTAN 0.0003512 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007319 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9149 Expected 0.1048 Next 0.0950 All 0.9295 :INFO : Bounds 0.311D-01 0.200D+00 0.105D+01 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 0.915 PRED 0.105 NEXT 0.095 :INFO : DMIXM and Projections 0.311D-01 0.950D-01 :DIRP : |BROYD|= 0.998D-03 |PRATT|= 0.181D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.972D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.379 0.000 0.000 160.379 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 0.000 160.379 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 160.379000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.81180 *10**21 V / m**2 V20 TOT/SRF= 0.70304 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40590 0.00000 0.00000 -0.40590 0.00000 0.00000 0.00000 -0.40590 0.00000 0.00000 -0.40590 0.00000 0.00000 0.00000 0.81180 0.00000 0.00000 0.81180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34442E+00 :EFG002: EFG = -1.83799 *10**21 V / m**2 V20 TOT/SRF= -1.59175 -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 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 -1.83799 0.00000 0.00000 -1.83799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.08046 *10**21 V / m**2 V20 TOT/SRF= 0.93570 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 1.08046 0.00000 0.00000 1.08046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90161E-01 :EFG004: EFG = 3.50550 *10**21 V / m**2 V20 TOT/SRF= 3.03585 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75275 0.00000 0.00000 -1.75275 0.00000 0.00000 0.00000 -1.75275 0.00000 0.00000 -1.75275 0.00000 0.00000 0.00000 3.50550 0.00000 0.00000 3.50550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.043 0.000 0.000 743.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.443 0.000 0.000 888.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655000E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214824E-02 :DEN : DENSITY INTEGRALS = -19163.460620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63585 0.19843 -0.83428 v5,v5c,v5x -1.05139 -0.29109 -0.76030 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472566 -3.3472566 -3.3431543 -3.3431543 -3.3373286 :EIG00006: -3.3364572 -1.9685461 -1.9683037 -1.9677578 -1.9677578 :EIG00011: -1.9677005 -1.9677005 -1.9675532 -1.9675333 -1.9667291 :EIG00016: -1.9666834 -1.7311428 -1.7144739 -0.7940205 -0.6959123 :EIG00021: -0.5449241 -0.5449241 -0.5185261 -0.5098628 -0.5098628 :EIG00026: -0.4254734 -0.2544292 -0.1728637 0.2469912 0.2825302 :EIG00031: 0.2864295 0.3042037 0.3042037 0.3376788 0.3376788 :EIG00036: 0.3430968 0.3925070 0.4132068 0.4132068 0.4139773 :EIG00041: 0.4139773 0.4901848 0.5278070 0.5293562 0.5559202 :EIG00046: 0.5559202 0.5703036 0.6799765 0.7543640 0.7543640 :EIG00051: 0.7581872 0.7835620 0.8345338 0.8348440 0.8365657 :EIG00056: 0.8483406 0.8483406 0.8573369 0.8573369 0.8591686 :EIG00061: 0.8624334 0.8670743 0.8670743 0.8744562 0.8829805 :EIG00066: 0.8829805 0.9004531 0.9362695 0.9634151 0.9931763 :EIG00071: 1.0109431 1.0595351 1.0801078 1.0869648 1.0869648 :EIG00076: 1.1078163 1.1078163 1.1831110 1.2508875 1.2508875 :EIG00081: 1.2674856 1.3574096 1.4378826 1.4617471 1.4617471 :EIG00086: 1.5265329 1.5313417 1.5703758 1.5762852 1.5762852 :EIG00091: 1.6789051 1.6789051 1.6922674 1.7608036 1.8687863 :EIG00096: 1.9084391 1.9084391 1.9482704 1.9675833 1.9675833 :EIG00101: 1.9687310 1.9910177 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369673 0.421777 2.00000000 :BAN00039: 39 0.378323 0.439711 2.00000000 :BAN00040: 40 0.401578 0.441415 2.00000000 :BAN00041: 41 0.413977 0.458351 2.00000000 :BAN00042: 42 0.440646 0.494580 2.00000000 :BAN00043: 43 0.451440 0.527810 2.00000000 :BAN00044: 44 0.460437 0.546945 1.98150443 :BAN00045: 45 0.494530 0.557465 1.93391559 :BAN00046: 46 0.496612 0.557465 1.90534835 :BAN00047: 47 0.514686 0.657817 0.09569487 :BAN00048: 48 0.517989 0.681889 0.08353676 :BAN00049: 49 0.593569 0.754364 0.00000000 :BAN00050: 50 0.594035 0.754364 0.00000000 :BAN00051: 51 0.743877 0.835600 0.00000000 :BAN00052: 52 0.783562 0.836902 0.00000000 :BAN00053: 53 0.822367 0.842275 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2937 1.2792 1.1706 2.4492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3041 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.275691 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9675 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.797634 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210384 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499211 :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 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.508430 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822459560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242925628 Ry :2S 001: 2S -59.166496903 Ry :2PP001: 2P* -50.868770692 Ry :2P 001: 2P -49.951342891 Ry :3S 001: 3S -5.836067561 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.954 0.000 0.000 -582.954 :1S 002: 1S -860.072485995 Ry :2S 002: 2S -108.204869560 Ry :2PP002: 2P* -96.561429928 Ry :2P 002: 2P -93.874144857 Ry :3S 002: 3S -12.961718421 Ry :3PP002: 3P* -9.050677308 Ry :3P 002: 3P -8.681626454 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545046749 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.793 0.000 0.000 -766.793 :1S 004: 1S -2844.675517274 Ry :2S 004: 2S -451.659672881 Ry :2PP004: 2P* -425.873983900 Ry :2P 004: 2P -395.508630045 Ry :3S 004: 3S -95.664445362 Ry :3PP004: 3P* -84.798489956 Ry :3P 004: 3P -78.879999893 Ry :3DD004: 3D* -59.858173939 Ry :3D 004: 3D -58.592013737 Ry :4S 004: 4S -18.370271345 Ry :4PP004: 4P* -14.373460151 Ry :4P 004: 4P -13.115694974 Ry :4DD004: 4D* -6.567272180 Ry :4D 004: 4D -6.349156257 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866364 0.000000 14883.117515 14888.983879 :RTO002: 2 39.248510 0.000000 34991.569283 35030.817793 :RTO003: 3 15.200870 0.000000 304.050039 319.250908 :RTO004: 4 321.201390 0.000000 350518.820179 350840.021570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213965 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000443 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001275 :DIS : CHARGE DISTANCE ( 0.0012270 for atom 1 spin 1) 0.0003759 :BIG check (qbig,qrms,qtot) 0.409D-03 0.438D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10744 DISTAN 0.0003236 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0006809 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9259 Expected 0.0950 Next 0.1044 All 0.9299 :INFO : Bounds 0.335D-01 0.200D+00 0.958D+00 0.335D-01 :DIRM : MEMORY 8/8 RESCALE 4.503 RED 0.926 PRED 0.095 NEXT 0.104 :INFO : DMIXM and Projections 0.335D-01 0.104D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.189D-03 ANGLE= 105.8 DEGREES :DIRB : |BROYD|= 0.536D-03 |PRATT|= 0.974D-03 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213627 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.089 0.000 0.000 160.089 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.650 0.000 0.000 121.650 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.089 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.650 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.650000000 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 = 0.55087E+00 :EFG001: EFG = 0.81018 *10**21 V / m**2 V20 TOT/SRF= 0.70164 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40509 0.00000 0.00000 -0.40509 0.00000 0.00000 0.00000 -0.40509 0.00000 0.00000 -0.40509 0.00000 0.00000 0.00000 0.81018 0.00000 0.00000 0.81018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.83903 *10**21 V / m**2 V20 TOT/SRF= -1.59264 -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 0.91951 0.00000 0.00000 0.91951 0.00000 0.00000 0.00000 0.91951 0.00000 0.00000 0.91951 0.00000 0.00000 0.00000 -1.83903 0.00000 0.00000 -1.83903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08019 *10**21 V / m**2 V20 TOT/SRF= 0.93547 -0.09373 V22 TOT/SRF= 0.00000 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 1.08019 0.00000 0.00000 1.08019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90166E-01 :EFG004: EFG = 3.50502 *10**21 V / m**2 V20 TOT/SRF= 3.03544 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75251 0.00000 0.00000 -1.75251 0.00000 0.00000 0.00000 -1.75251 0.00000 0.00000 -1.75251 0.00000 0.00000 0.00000 3.50502 0.00000 0.00000 3.50502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.090 0.000 0.000 743.090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.180 0.000 0.000 888.180 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557666E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557666E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654953E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654953E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214786E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214786E-02 :DEN : DENSITY INTEGRALS = -19163.463733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63583 0.19845 -0.83428 v5,v5c,v5x -1.05139 -0.29109 -0.76029 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -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)= -1.9750 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: -3.3472619 -3.3472619 -3.3431595 -3.3431595 -3.3373255 :EIG00006: -3.3364541 -1.9685514 -1.9683090 -1.9677629 -1.9677629 :EIG00011: -1.9677056 -1.9677056 -1.9675585 -1.9675386 -1.9667341 :EIG00016: -1.9666884 -1.7311296 -1.7144608 -0.7940080 -0.6958978 :EIG00021: -0.5449124 -0.5449124 -0.5185169 -0.5098512 -0.5098512 :EIG00026: -0.4254636 -0.2544340 -0.1728695 0.2469966 0.2825258 :EIG00031: 0.2864416 0.3042153 0.3042153 0.3376766 0.3376766 :EIG00036: 0.3430953 0.3925006 0.4132028 0.4132028 0.4139894 :EIG00041: 0.4139894 0.4901837 0.5277998 0.5293548 0.5559176 :EIG00046: 0.5559176 0.5702975 0.6799763 0.7543619 0.7543619 :EIG00051: 0.7581921 0.7835716 0.8345289 0.8348637 0.8365658 :EIG00056: 0.8483613 0.8483613 0.8573546 0.8573546 0.8591870 :EIG00061: 0.8624471 0.8670934 0.8670934 0.8744740 0.8830023 :EIG00066: 0.8830023 0.9004605 0.9362851 0.9634223 0.9931867 :EIG00071: 1.0109521 1.0595368 1.0801112 1.0869664 1.0869664 :EIG00076: 1.1078217 1.1078217 1.1831136 1.2508898 1.2508898 :EIG00081: 1.2674908 1.3574086 1.4378794 1.4617479 1.4617479 :EIG00086: 1.5265290 1.5313434 1.5703716 1.5762840 1.5762840 :EIG00091: 1.6789090 1.6789090 1.6922627 1.7608034 1.8687856 :EIG00096: 1.9084383 1.9084383 1.9482729 1.9675831 1.9675831 :EIG00101: 1.9687328 1.9910237 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369671 0.421790 2.00000000 :BAN00039: 39 0.378327 0.439709 2.00000000 :BAN00040: 40 0.401591 0.441412 2.00000000 :BAN00041: 41 0.413989 0.458347 2.00000000 :BAN00042: 42 0.440643 0.494579 2.00000000 :BAN00043: 43 0.451438 0.527802 2.00000000 :BAN00044: 44 0.460435 0.546944 1.98150132 :BAN00045: 45 0.494525 0.557462 1.93391442 :BAN00046: 46 0.496610 0.557462 1.90534012 :BAN00047: 47 0.514680 0.657815 0.09569993 :BAN00048: 48 0.517986 0.681889 0.08354421 :BAN00049: 49 0.593565 0.754362 0.00000000 :BAN00050: 50 0.594031 0.754362 0.00000000 :BAN00051: 51 0.743876 0.835617 0.00000000 :BAN00052: 52 0.783572 0.836922 0.00000000 :BAN00053: 53 0.822380 0.842294 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2937 1.2792 1.1706 2.4492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3041 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.278248 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9675 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.797673 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210538 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499196 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507946 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822325258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242919317 Ry :2S 001: 2S -59.166494570 Ry :2PP001: 2P* -50.868767808 Ry :2P 001: 2P -49.951340057 Ry :3S 001: 3S -5.836069897 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.991 0.000 0.000 -582.991 :1S 002: 1S -860.072491171 Ry :2S 002: 2S -108.204874632 Ry :2PP002: 2P* -96.561435026 Ry :2P 002: 2P -93.874149952 Ry :3S 002: 3S -12.961723421 Ry :3PP002: 3P* -9.050682330 Ry :3P 002: 3P -8.681631485 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545022441 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.575 0.000 0.000 -766.575 :1S 004: 1S -2844.675478320 Ry :2S 004: 2S -451.659634959 Ry :2PP004: 2P* -425.873945752 Ry :2P 004: 2P -395.508591978 Ry :3S 004: 3S -95.664410036 Ry :3PP004: 3P* -84.798454484 Ry :3P 004: 3P -78.879964611 Ry :3DD004: 3D* -59.858138218 Ry :3D 004: 3D -58.591978074 Ry :4S 004: 4S -18.370243059 Ry :4PP004: 4P* -14.373432289 Ry :4P 004: 4P -13.115667661 Ry :4DD004: 4D* -6.567246059 Ry :4D 004: 4D -6.349130326 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866379 0.000000 14883.117409 14888.983788 :RTO002: 2 39.248579 0.000000 34991.569288 35030.817867 :RTO003: 3 15.200832 0.000000 304.050028 319.250860 :RTO004: 4 321.200696 0.000000 350518.819198 350840.019894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264609 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213739 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213627 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000979 :DIS : CHARGE DISTANCE ( 0.0012226 for atom 1 spin 1) 0.0003587 :BIG check (qbig,qrms,qtot) 0.408D-03 0.435D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10744 DISTAN 0.0003269 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0006892 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 1.0111 Expected 0.1044 Next 0.1442 All 1.0120 :INFO : Bounds 0.331D-01 0.200D+00 0.694D+00 0.331D-01 :DIRM : MEMORY 8/8 RESCALE 4.443 RED 1.011 PRED 0.104 NEXT 0.144 :INFO : DMIXM and Projections 0.331D-01 0.144D+00 :DIRP : |BROYD|= 0.783D-03 |PRATT|= 0.186D-03 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.973D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213706 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.099 0.000 0.000 160.099 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.605 0.000 0.000 121.605 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.099 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.605 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.605000000 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 = 0.55084E+00 :EFG001: EFG = 0.82178 *10**21 V / m**2 V20 TOT/SRF= 0.71168 -0.03487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41089 0.00000 0.00000 -0.41089 0.00000 0.00000 0.00000 -0.41089 0.00000 0.00000 -0.41089 0.00000 0.00000 0.00000 0.82178 0.00000 0.00000 0.82178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34441E+00 :EFG002: EFG = -1.82695 *10**21 V / m**2 V20 TOT/SRF= -1.58218 -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 0.91347 0.00000 0.00000 0.91347 0.00000 0.00000 0.00000 0.91347 0.00000 0.00000 0.91347 0.00000 0.00000 0.00000 -1.82695 0.00000 0.00000 -1.82695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08107 *10**21 V / m**2 V20 TOT/SRF= 0.93623 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 1.08107 0.00000 0.00000 1.08107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90185E-01 :EFG004: EFG = 3.51114 *10**21 V / m**2 V20 TOT/SRF= 3.04073 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75557 0.00000 0.00000 -1.75557 0.00000 0.00000 0.00000 -1.75557 0.00000 0.00000 -1.75557 0.00000 0.00000 0.00000 3.51114 0.00000 0.00000 3.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.611 0.000 0.000 742.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.986 0.000 0.000 887.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655173E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655173E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214721E-02 :DEN : DENSITY INTEGRALS = -19163.470051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19847 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19847 -0.83428 v5,v5c,v5x -1.05140 -0.29109 -0.76032 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63482 v5,v5c,v5x 0.33449 0.96931 -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)= -1.9750 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: -3.3472540 -3.3472540 -3.3431516 -3.3431516 -3.3373838 :EIG00006: -3.3365124 -1.9685408 -1.9682984 -1.9677555 -1.9677555 :EIG00011: -1.9676982 -1.9676982 -1.9675477 -1.9675277 -1.9667282 :EIG00016: -1.9666825 -1.7311006 -1.7144317 -0.7939843 -0.6958729 :EIG00021: -0.5448851 -0.5448851 -0.5184947 -0.5098235 -0.5098235 :EIG00026: -0.4254425 -0.2544374 -0.1728708 0.2470118 0.2825132 :EIG00031: 0.2864645 0.3042378 0.3042378 0.3376591 0.3376591 :EIG00036: 0.3431010 0.3925039 0.4131888 0.4131888 0.4140086 :EIG00041: 0.4140086 0.4901418 0.5278105 0.5293235 0.5558937 :EIG00046: 0.5558937 0.5703081 0.6799806 0.7543533 0.7543533 :EIG00051: 0.7582006 0.7835908 0.8345358 0.8349000 0.8365693 :EIG00056: 0.8483987 0.8483987 0.8573887 0.8573887 0.8592234 :EIG00061: 0.8624750 0.8671293 0.8671293 0.8745083 0.8830406 :EIG00066: 0.8830406 0.9004831 0.9363091 0.9634417 0.9931998 :EIG00071: 1.0109759 1.0595339 1.0801175 1.0869739 1.0869739 :EIG00076: 1.1078348 1.1078348 1.1831197 1.2508989 1.2508989 :EIG00081: 1.2674956 1.3574136 1.4378760 1.4617554 1.4617554 :EIG00086: 1.5265259 1.5313537 1.5703639 1.5762797 1.5762797 :EIG00091: 1.6789213 1.6789213 1.6922544 1.7608043 1.8687830 :EIG00096: 1.9084369 1.9084369 1.9482782 1.9675877 1.9675877 :EIG00101: 1.9687420 1.9910383 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369668 0.421812 2.00000000 :BAN00039: 39 0.378338 0.439683 2.00000000 :BAN00040: 40 0.401612 0.441385 2.00000000 :BAN00041: 41 0.414009 0.458338 2.00000000 :BAN00042: 42 0.440622 0.494537 2.00000000 :BAN00043: 43 0.451421 0.527813 2.00000000 :BAN00044: 44 0.460436 0.546918 1.98152532 :BAN00045: 45 0.494521 0.557440 1.93393960 :BAN00046: 46 0.496591 0.557440 1.90540192 :BAN00047: 47 0.514683 0.657807 0.09565723 :BAN00048: 48 0.517971 0.681893 0.08347593 :BAN00049: 49 0.593556 0.754353 0.00000000 :BAN00050: 50 0.594022 0.754353 0.00000000 :BAN00051: 51 0.743869 0.835649 0.00000000 :BAN00052: 52 0.783591 0.836958 0.00000000 :BAN00053: 53 0.822407 0.842329 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04055 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1928 0.0261 2.1185 4.3053 0.0000 1.2938 1.2790 1.1705 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3042 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1205 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.257339 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603510.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3713 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.798211 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210492 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499146 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.508927 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.821893738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242865713 Ry :2S 001: 2S -59.166459995 Ry :2PP001: 2P* -50.868730219 Ry :2P 001: 2P -49.951302747 Ry :3S 001: 3S -5.836082368 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.642 0.000 0.000 -582.642 :1S 002: 1S -860.072478230 Ry :2S 002: 2S -108.204863645 Ry :2PP002: 2P* -96.561423746 Ry :2P 002: 2P -93.874138711 Ry :3S 002: 3S -12.961714615 Ry :3PP002: 3P* -9.050673555 Ry :3P 002: 3P -8.681622754 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544988869 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.413 0.000 0.000 -766.413 :1S 004: 1S -2844.675423169 Ry :2S 004: 2S -451.659580417 Ry :2PP004: 2P* -425.873891072 Ry :2P 004: 2P -395.508537347 Ry :3S 004: 3S -95.664357370 Ry :3PP004: 3P* -84.798401706 Ry :3P 004: 3P -78.879911993 Ry :3DD004: 3D* -59.858085250 Ry :3D 004: 3D -58.591925153 Ry :4S 004: 4S -18.370197175 Ry :4PP004: 4P* -14.373386863 Ry :4P 004: 4P -13.115622814 Ry :4DD004: 4D* -6.567202509 Ry :4D 004: 4D -6.349086980 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866635 0.000000 14883.116409 14888.983045 :RTO002: 2 39.248403 0.000000 34991.569078 35030.817480 :RTO003: 3 15.200796 0.000000 304.050018 319.250814 :RTO004: 4 321.199666 0.000000 350518.818406 350840.018072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264126 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213486 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213706 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000618 :DIS : CHARGE DISTANCE ( 0.0011281 for atom 1 spin 1) 0.0003436 :BIG check (qbig,qrms,qtot) 0.376D-03 0.404D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10771 DISTAN 0.0003086 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0006447 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.9397 Expected 0.1442 Next 0.1057 All 0.9358 :INFO : Bounds 0.353D-01 0.200D+00 0.947D+00 0.353D-01 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 0.940 PRED 0.144 NEXT 0.106 :INFO : DMIXM and Projections 0.353D-01 0.106D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.188D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.321D-02 |PRATT|= 0.973D-03 ANGLE= 141.4 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4241886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213769 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.969 0.000 0.000 159.969 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.573 0.000 0.000 121.573 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.969 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.573 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.573000000 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 = 0.55086E+00 :EFG001: EFG = 0.79658 *10**21 V / m**2 V20 TOT/SRF= 0.68986 -0.03504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39829 0.00000 0.00000 -0.39829 0.00000 0.00000 0.00000 -0.39829 0.00000 0.00000 -0.39829 0.00000 0.00000 0.00000 0.79658 0.00000 0.00000 0.79658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.84783 *10**21 V / m**2 V20 TOT/SRF= -1.60027 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92392 0.00000 0.00000 0.92392 0.00000 0.00000 0.00000 0.92392 0.00000 0.00000 0.92392 0.00000 0.00000 0.00000 -1.84783 0.00000 0.00000 -1.84783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08004 *10**21 V / m**2 V20 TOT/SRF= 0.93534 -0.09373 V22 TOT/SRF= 0.00000 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 1.08004 0.00000 0.00000 1.08004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90165E-01 :EFG004: EFG = 3.50165 *10**21 V / m**2 V20 TOT/SRF= 3.03252 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75083 0.00000 0.00000 -1.75083 0.00000 0.00000 0.00000 -1.75083 0.00000 0.00000 -1.75083 0.00000 0.00000 0.00000 3.50165 0.00000 0.00000 3.50165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.724 0.000 0.000 743.724 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.193 0.000 0.000 888.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214896E-02 :DEN : DENSITY INTEGRALS = -19163.463829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83428 v5,v5c,v5x -1.05141 -0.29113 -0.76027 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96927 -0.63480 v5,v5c,v5x 0.33447 0.96927 -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: -3.3472985 -3.3472985 -3.3431963 -3.3431963 -3.3372920 :EIG00006: -3.3364206 -1.9685551 -1.9683127 -1.9677644 -1.9677644 :EIG00011: -1.9677072 -1.9677072 -1.9675625 -1.9675425 -1.9667346 :EIG00016: -1.9666889 -1.7311211 -1.7144523 -0.7939993 -0.6958872 :EIG00021: -0.5449056 -0.5449056 -0.5185121 -0.5098445 -0.5098445 :EIG00026: -0.4254583 -0.2544458 -0.1728799 0.2469939 0.2825205 :EIG00031: 0.2864493 0.3042230 0.3042230 0.3376749 0.3376749 :EIG00036: 0.3430771 0.3924632 0.4131958 0.4131958 0.4139982 :EIG00041: 0.4139982 0.4902001 0.5277568 0.5293670 0.5559151 :EIG00046: 0.5559151 0.5702558 0.6799718 0.7543597 0.7543597 :EIG00051: 0.7581965 0.7835789 0.8345031 0.8348774 0.8365607 :EIG00056: 0.8483760 0.8483760 0.8573664 0.8573664 0.8591994 :EIG00061: 0.8624548 0.8671063 0.8671063 0.8744862 0.8830181 :EIG00066: 0.8830181 0.9004635 0.9362967 0.9634252 0.9931970 :EIG00071: 1.0109568 1.0595363 1.0801149 1.0869602 1.0869602 :EIG00076: 1.1078216 1.1078216 1.1831146 1.2508871 1.2508871 :EIG00081: 1.2674965 1.3573994 1.4378747 1.4617418 1.4617418 :EIG00086: 1.5265142 1.5313406 1.5703637 1.5762768 1.5762768 :EIG00091: 1.6789087 1.6789087 1.6922481 1.7608009 1.8687820 :EIG00096: 1.9084325 1.9084325 1.9482757 1.9675784 1.9675784 :EIG00101: 1.9687278 1.9910204 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369660 0.421797 2.00000000 :BAN00039: 39 0.378319 0.439708 2.00000000 :BAN00040: 40 0.401598 0.441409 2.00000000 :BAN00041: 41 0.413998 0.458325 2.00000000 :BAN00042: 42 0.440635 0.494596 2.00000000 :BAN00043: 43 0.451436 0.527759 2.00000000 :BAN00044: 44 0.460429 0.546954 1.98147357 :BAN00045: 45 0.494499 0.557460 1.93391044 :BAN00046: 46 0.496601 0.557460 1.90526734 :BAN00047: 47 0.514651 0.657809 0.09574265 :BAN00048: 48 0.517974 0.681882 0.08360598 :BAN00049: 49 0.593546 0.754360 0.00000000 :BAN00050: 50 0.594013 0.754360 0.00000000 :BAN00051: 51 0.743874 0.835628 0.00000000 :BAN00052: 52 0.783579 0.836935 0.00000000 :BAN00053: 53 0.822389 0.842307 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2935 1.2795 1.1707 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3042 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.299596 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9675 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.796562 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210729 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499186 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507312 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822571951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242998399 Ry :2S 001: 2S -59.166546430 Ry :2PP001: 2P* -50.868823451 Ry :2P 001: 2P -49.951395358 Ry :3S 001: 3S -5.836083792 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.392 0.000 0.000 -583.392 :1S 002: 1S -860.072490252 Ry :2S 002: 2S -108.204875148 Ry :2PP002: 2P* -96.561435369 Ry :2P 002: 2P -93.874150318 Ry :3S 002: 3S -12.961725088 Ry :3PP002: 3P* -9.050684069 Ry :3P 002: 3P -8.681633264 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545005233 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.599 0.000 0.000 -766.599 :1S 004: 1S -2844.675469780 Ry :2S 004: 2S -451.659622430 Ry :2PP004: 2P* -425.873934047 Ry :2P 004: 2P -395.508579980 Ry :3S 004: 3S -95.664391384 Ry :3PP004: 3P* -84.798436117 Ry :3P 004: 3P -78.879946002 Ry :3DD004: 3D* -59.858120323 Ry :3D 004: 3D -58.591960083 Ry :4S 004: 4S -18.370223432 Ry :4PP004: 4P* -14.373412911 Ry :4P 004: 4P -13.115648524 Ry :4DD004: 4D* -6.567227651 Ry :4D 004: 4D -6.349112016 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866361 0.000000 14883.118286 14888.984647 :RTO002: 2 39.248595 0.000000 34991.569334 35030.817929 :RTO003: 3 15.200796 0.000000 304.050025 319.250820 :RTO004: 4 321.200005 0.000000 350518.819588 350840.019593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4241886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213769 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000781 :DIS : CHARGE DISTANCE ( 0.0013283 for atom 1 spin 1) 0.0003867 :BIG check (qbig,qrms,qtot) 0.443D-03 0.472D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10698 DISTAN 0.0003525 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007453 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.1493 Expected 0.1057 Next 0.0926 All 1.1556 :INFO : Bounds 0.306D-01 0.200D+00 0.108D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 4.461 RED 1.149 PRED 0.106 NEXT 0.093 :INFO : DMIXM and Projections 0.306D-01 0.926D-01 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.186D-03 ANGLE= 59.4 DEGREES :DIRB : |BROYD|= 0.631D-03 |PRATT|= 0.974D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213749 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.332 0.000 0.000 160.332 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.594 0.000 0.000 121.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.332 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.594000000 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 = 0.55087E+00 :EFG001: EFG = 0.79951 *10**21 V / m**2 V20 TOT/SRF= 0.69240 -0.03501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39976 0.00000 0.00000 -0.39976 0.00000 0.00000 0.00000 -0.39976 0.00000 0.00000 -0.39976 0.00000 0.00000 0.00000 0.79951 0.00000 0.00000 0.79951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34440E+00 :EFG002: EFG = -1.84557 *10**21 V / m**2 V20 TOT/SRF= -1.59831 -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 0.92279 0.00000 0.00000 0.92279 0.00000 0.00000 0.00000 0.92279 0.00000 0.00000 0.92279 0.00000 0.00000 0.00000 -1.84557 0.00000 0.00000 -1.84557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08029 *10**21 V / m**2 V20 TOT/SRF= 0.93556 -0.09373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 1.08029 0.00000 0.00000 1.08029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90163E-01 :EFG004: EFG = 3.50307 *10**21 V / m**2 V20 TOT/SRF= 3.03375 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75153 0.00000 0.00000 -1.75153 0.00000 0.00000 0.00000 -1.75153 0.00000 0.00000 -1.75153 0.00000 0.00000 0.00000 3.50307 0.00000 0.00000 3.50307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.450 0.000 0.000 743.450 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 888.253 0.000 0.000 888.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654838E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214894E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214894E-02 :DEN : DENSITY INTEGRALS = -19163.463183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19845 -0.29112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19845 -0.83428 v5,v5c,v5x -1.05140 -0.29112 -0.76028 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96928 -0.63480 v5,v5c,v5x 0.33448 0.96928 -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: -3.3472898 -3.3472898 -3.3431875 -3.3431875 -3.3373000 :EIG00006: -3.3364286 -1.9685550 -1.9683126 -1.9677651 -1.9677651 :EIG00011: -1.9677078 -1.9677078 -1.9675623 -1.9675424 -1.9667357 :EIG00016: -1.9666900 -1.7311263 -1.7144575 -0.7940033 -0.6958914 :EIG00021: -0.5449102 -0.5449102 -0.5185158 -0.5098491 -0.5098491 :EIG00026: -0.4254616 -0.2544415 -0.1728763 0.2469935 0.2825224 :EIG00031: 0.2864455 0.3042195 0.3042195 0.3376763 0.3376763 :EIG00036: 0.3430820 0.3924730 0.4131989 0.4131989 0.4139947 :EIG00041: 0.4139947 0.4901965 0.5277678 0.5293639 0.5559167 :EIG00046: 0.5559167 0.5702661 0.6799725 0.7543604 0.7543604 :EIG00051: 0.7581942 0.7835751 0.8345102 0.8348700 0.8365620 :EIG00056: 0.8483684 0.8483684 0.8573599 0.8573599 0.8591927 :EIG00061: 0.8624501 0.8670993 0.8670993 0.8744794 0.8830101 :EIG00066: 0.8830101 0.9004605 0.9362910 0.9634222 0.9931926 :EIG00071: 1.0109530 1.0595365 1.0801129 1.0869613 1.0869613 :EIG00076: 1.1078206 1.1078206 1.1831132 1.2508872 1.2508872 :EIG00081: 1.2674944 1.3574019 1.4378757 1.4617428 1.4617428 :EIG00086: 1.5265189 1.5313398 1.5703671 1.5762793 1.5762793 :EIG00091: 1.6789076 1.6789076 1.6922537 1.7608011 1.8687833 :EIG00096: 1.9084345 1.9084345 1.9482740 1.9675792 1.9675792 :EIG00101: 1.9687286 1.9910197 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369663 0.421793 2.00000000 :BAN00039: 39 0.378321 0.439709 2.00000000 :BAN00040: 40 0.401595 0.441411 2.00000000 :BAN00041: 41 0.413995 0.458331 2.00000000 :BAN00042: 42 0.440638 0.494592 2.00000000 :BAN00043: 43 0.451437 0.527770 2.00000000 :BAN00044: 44 0.460431 0.546952 1.98148098 :BAN00045: 45 0.494506 0.557461 1.93391030 :BAN00046: 46 0.496604 0.557461 1.90528631 :BAN00047: 47 0.514659 0.657810 0.09573175 :BAN00048: 48 0.517977 0.681883 0.08359066 :BAN00049: 49 0.593551 0.754360 0.00000000 :BAN00050: 50 0.594018 0.754360 0.00000000 :BAN00051: 51 0.743874 0.835622 0.00000000 :BAN00052: 52 0.783575 0.836928 0.00000000 :BAN00053: 53 0.822384 0.842300 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1185 4.3053 0.0000 1.2936 1.2794 1.1707 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3042 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4815 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.294548 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9675 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0565 0.4682 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.796939 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3526 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.210650 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499194 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3260 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507458 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822579463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242978372 Ry :2S 001: 2S -59.166534428 Ry :2PP001: 2P* -50.868810383 Ry :2P 001: 2P -49.951382385 Ry :3S 001: 3S -5.836080701 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.220 0.000 0.000 -583.220 :1S 002: 1S -860.072492584 Ry :2S 002: 2S -108.204876791 Ry :2PP002: 2P* -96.561437106 Ry :2P 002: 2P -93.874152042 Ry :3S 002: 3S -12.961725810 Ry :3PP002: 3P* -9.050684755 Ry :3P 002: 3P -8.681633922 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545008857 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.641 0.000 0.000 -766.641 :1S 004: 1S -2844.675478043 Ry :2S 004: 2S -451.659631471 Ry :2PP004: 2P* -425.873942926 Ry :2P 004: 2P -395.508588916 Ry :3S 004: 3S -95.664401554 Ry :3PP004: 3P* -84.798446236 Ry :3P 004: 3P -78.879956157 Ry :3DD004: 3D* -59.858130359 Ry :3D 004: 3D -58.591970135 Ry :4S 004: 4S -18.370233111 Ry :4PP004: 4P* -14.373422486 Ry :4P 004: 4P -13.115657984 Ry :4DD004: 4D* -6.567236808 Ry :4D 004: 4D -6.349121129 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866351 0.000000 14883.118087 14888.984438 :RTO002: 2 39.248601 0.000000 34991.569377 35030.817979 :RTO003: 3 15.200797 0.000000 304.050023 319.250820 :RTO004: 4 321.200291 0.000000 350518.819631 350840.019922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213749 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000163 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0012997 for atom 1 spin 1) 0.0003785 :BIG check (qbig,qrms,qtot) 0.433D-03 0.462D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10705 DISTAN 0.0003442 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0007298 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.9778 Expected 0.0926 Next 0.3289 All 0.9791 :INFO : Bounds 0.312D-01 0.200D+00 0.304D+00 0.312D-01 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 0.978 PRED 0.093 NEXT 0.329 :INFO : DMIXM and Projections 0.312D-01 0.329D+00 :DIRP : |BROYD|= 0.762D-02 |PRATT|= 0.198D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.198D-01 |PRATT|= 0.976D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4261867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.230 0.000 0.000 160.230 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.612 0.000 0.000 121.612 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.230 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.612 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.612000000 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 = 0.55093E+00 :EFG001: EFG = 0.93502 *10**21 V / m**2 V20 TOT/SRF= 0.80975 -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 -0.46751 0.00000 0.00000 -0.46751 0.00000 0.00000 0.00000 -0.46751 0.00000 0.00000 -0.46751 0.00000 0.00000 0.00000 0.93502 0.00000 0.00000 0.93502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34451E+00 :EFG002: EFG = -1.74479 *10**21 V / m**2 V20 TOT/SRF= -1.51103 -0.02143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87240 0.00000 0.00000 0.87240 0.00000 0.00000 0.00000 0.87240 0.00000 0.00000 0.87240 0.00000 0.00000 0.00000 -1.74479 0.00000 0.00000 -1.74479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63940E+00 :EFG003: EFG = 1.09028 *10**21 V / m**2 V20 TOT/SRF= 0.94421 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54514 0.00000 0.00000 -0.54514 0.00000 0.00000 0.00000 -0.54514 0.00000 0.00000 -0.54514 0.00000 0.00000 0.00000 1.09028 0.00000 0.00000 1.09028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90190E-01 :EFG004: EFG = 3.55522 *10**21 V / m**2 V20 TOT/SRF= 3.07891 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77761 0.00000 0.00000 -1.77761 0.00000 0.00000 0.00000 -1.77761 0.00000 0.00000 -1.77761 0.00000 0.00000 0.00000 3.55522 0.00000 0.00000 3.55522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 736.248 0.000 0.000 736.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.736 0.000 0.000 888.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580061E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656748E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214806E-02 :DEN : DENSITY INTEGRALS = -19163.474885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19839 -0.29076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63588 0.19839 -0.83427 v5,v5c,v5x -1.05127 -0.29076 -0.76051 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96948 -0.63491 v5,v5c,v5x 0.33456 0.96948 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3469168 -3.3469168 -3.3428137 -3.3428137 -3.3376594 :EIG00006: -3.3367884 -1.9685252 -1.9682828 -1.9677626 -1.9677626 :EIG00011: -1.9677054 -1.9677054 -1.9675298 -1.9675099 -1.9667455 :EIG00016: -1.9666999 -1.7311412 -1.7144705 -0.7940584 -0.6959741 :EIG00021: -0.5449234 -0.5449234 -0.5185091 -0.5098584 -0.5098584 :EIG00026: -0.4254737 -0.2543597 -0.1728014 0.2470193 0.2825351 :EIG00031: 0.2863826 0.3041689 0.3041689 0.3376639 0.3376639 :EIG00036: 0.3432446 0.3928180 0.4132330 0.4132330 0.4139289 :EIG00041: 0.4139289 0.4900045 0.5281951 0.5292181 0.5559075 :EIG00046: 0.5559075 0.5706764 0.6800057 0.7543704 0.7543704 :EIG00051: 0.7581777 0.7835529 0.8347580 0.8348278 0.8366043 :EIG00056: 0.8483160 0.8483160 0.8573374 0.8573374 0.8591707 :EIG00061: 0.8624528 0.8670739 0.8670739 0.8744560 0.8829529 :EIG00066: 0.8829529 0.9004704 0.9362455 0.9634305 0.9931293 :EIG00071: 1.0109496 1.0595282 1.0800813 1.0870143 1.0870143 :EIG00076: 1.1078378 1.1078378 1.1831018 1.2509162 1.2509162 :EIG00081: 1.2674415 1.3574872 1.4378959 1.4617944 1.4617944 :EIG00086: 1.5266356 1.5313636 1.5704093 1.5763261 1.5763261 :EIG00091: 1.6789143 1.6789143 1.6923576 1.7608181 1.8688022 :EIG00096: 1.9084720 1.9084720 1.9482538 1.9676119 1.9676119 :EIG00101: 1.9687760 1.9910597 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369744 0.421741 2.00000000 :BAN00039: 39 0.378390 0.439686 2.00000000 :BAN00040: 40 0.401540 0.441399 2.00000000 :BAN00041: 41 0.413929 0.458525 2.00000000 :BAN00042: 42 0.440682 0.494395 2.00000000 :BAN00043: 43 0.451427 0.528198 2.00000000 :BAN00044: 44 0.460471 0.546823 1.98176689 :BAN00045: 45 0.494706 0.557454 1.93400005 :BAN00046: 46 0.496666 0.557454 1.90603108 :BAN00047: 47 0.514934 0.657854 0.09527731 :BAN00048: 48 0.518078 0.681936 0.08294445 :BAN00049: 49 0.593723 0.754370 0.00000000 :BAN00050: 50 0.594187 0.754370 0.00000000 :BAN00051: 51 0.743882 0.835594 0.00000000 :BAN00052: 52 0.783553 0.836885 0.00000000 :BAN00053: 53 0.822368 0.842260 0.00000000 Energy to separate low and high energystates: 0.16786 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63262 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3052 0.0000 1.2950 1.2768 1.1691 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2370 6.0622 -3.3040 0.0723 -0.2226 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3811 0.3615 0.3961 6.1202 0.4816 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 1.070249 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603610.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1957 0.0128 -0.3715 9.9608 -1.9675 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5908 0.3957 0.0565 0.4683 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.808627 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421589 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4815 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 -0.6979 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3259 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.207946 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499158 :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 1.6796 3.3658 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 -1.7068 4.7716 -0.5226 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3280 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.517841 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.819945381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.100127126 = 26.1654246813 sum_i Sigma_oo(i)*n(i)/2= 81.8665546131 *n/2= 81.8702284739 :EORB -0.701192026448 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242178573 Ry :2S 001: 2S -59.165970938 Ry :2PP001: 2P* -50.868212626 Ry :2P 001: 2P -49.950787743 Ry :3S 001: 3S -5.835940284 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 578.478 0.000 0.000 -578.478 :1S 002: 1S -860.072504441 Ry :2S 002: 2S -108.204882325 Ry :2PP002: 2P* -96.561443319 Ry :2P 002: 2P -93.874158156 Ry :3S 002: 3S -12.961719929 Ry :3PP002: 3P* -9.050678056 Ry :3P 002: 3P -8.681626727 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545151192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.853 0.000 0.000 -766.853 :1S 004: 1S -2844.675456023 Ry :2S 004: 2S -451.659635027 Ry :2PP004: 2P* -425.873941045 Ry :2P 004: 2P -395.508588956 Ry :3S 004: 3S -95.664447467 Ry :3PP004: 3P* -84.798490150 Ry :3P 004: 3P -78.880001864 Ry :3DD004: 3D* -59.858170874 Ry :3D 004: 3D -58.592011340 Ry :4S 004: 4S -18.370294675 Ry :4PP004: 4P* -14.373482992 Ry :4P 004: 4P -13.115717661 Ry :4DD004: 4D* -6.567293384 Ry :4D 004: 4D -6.349177335 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867031 0.000000 14883.108825 14888.975856 :RTO002: 2 39.248195 0.000000 34991.569351 35030.817546 :RTO003: 3 15.201091 0.000000 304.050072 319.251164 :RTO004: 4 321.202649 0.000000 350518.817041 350840.019691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264612 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4261867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002522 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001757 :DIS : CHARGE DISTANCE ( 0.0004618 for atom 1 spin 1) 0.0002346 :BIG check (qbig,qrms,qtot) 0.154D-03 0.197D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10961 DISTAN 0.0003730 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001667 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.7832 Expected 0.3289 Next 0.9825 All 0.2924 :INFO : Bounds 0.625D-01 0.200D+00 0.102D+00 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 0.783 PRED 0.329 NEXT 0.982 :INFO : DMIXM and Projections 0.625D-01 0.982D+00 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.362D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.839D-03 |PRATT|= 0.567D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4261417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213355 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.770 0.000 0.000 157.770 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.883 0.000 0.000 121.883 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.770 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.883 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.770000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.883000000 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 = 0.55091E+00 :EFG001: EFG = 0.94303 *10**21 V / m**2 V20 TOT/SRF= 0.81669 -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 -0.47151 0.00000 0.00000 -0.47151 0.00000 0.00000 0.00000 -0.47151 0.00000 0.00000 -0.47151 0.00000 0.00000 0.00000 0.94303 0.00000 0.00000 0.94303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34448E+00 :EFG002: EFG = -1.75102 *10**21 V / m**2 V20 TOT/SRF= -1.51643 -0.02148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87551 0.00000 0.00000 0.87551 0.00000 0.00000 0.00000 0.87551 0.00000 0.00000 0.87551 0.00000 0.00000 0.00000 -1.75102 0.00000 0.00000 -1.75102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.08959 *10**21 V / m**2 V20 TOT/SRF= 0.94361 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54480 0.00000 0.00000 -0.54480 0.00000 0.00000 0.00000 -0.54480 0.00000 0.00000 -0.54480 0.00000 0.00000 0.00000 1.08959 0.00000 0.00000 1.08959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90205E-01 :EFG004: EFG = 3.55385 *10**21 V / m**2 V20 TOT/SRF= 3.07773 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77693 0.00000 0.00000 -1.77693 0.00000 0.00000 0.00000 -1.77693 0.00000 0.00000 -1.77693 0.00000 0.00000 0.00000 3.55385 0.00000 0.00000 3.55385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 736.859 0.000 0.000 736.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.463 0.000 0.000 887.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3579805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3579805E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214807E-02 :DEN : DENSITY INTEGRALS = -19163.476194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19843 -0.83428 v5,v5c,v5x -1.05128 -0.29078 -0.76050 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96947 -0.63491 v5,v5c,v5x 0.33456 0.96947 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3469272 -3.3469272 -3.3428240 -3.3428240 -3.3376957 :EIG00006: -3.3368247 -1.9685560 -1.9683136 -1.9677908 -1.9677908 :EIG00011: -1.9677335 -1.9677335 -1.9675606 -1.9675407 -1.9667727 :EIG00016: -1.9667270 -1.7311223 -1.7144527 -0.7940240 -0.6959299 :EIG00021: -0.5449038 -0.5449038 -0.5184939 -0.5098405 -0.5098405 :EIG00026: -0.4254531 -0.2543798 -0.1728239 0.2470384 0.2825185 :EIG00031: 0.2864185 0.3042025 0.3042025 0.3376453 0.3376453 :EIG00036: 0.3432458 0.3928061 0.4132108 0.4132108 0.4139629 :EIG00041: 0.4139629 0.4899763 0.5281866 0.5291962 0.5558854 :EIG00046: 0.5558854 0.5706671 0.6800051 0.7543523 0.7543523 :EIG00051: 0.7581762 0.7835599 0.8347475 0.8348540 0.8365991 :EIG00056: 0.8483387 0.8483387 0.8573553 0.8573553 0.8591886 :EIG00061: 0.8624639 0.8670933 0.8670933 0.8744764 0.8829763 :EIG00066: 0.8829763 0.9004839 0.9362594 0.9634449 0.9931371 :EIG00071: 1.0109673 1.0595239 1.0800904 1.0870161 1.0870161 :EIG00076: 1.1078457 1.1078457 1.1831111 1.2509184 1.2509184 :EIG00081: 1.2674471 1.3574848 1.4378883 1.4617947 1.4617947 :EIG00086: 1.5266198 1.5313696 1.5703912 1.5763198 1.5763198 :EIG00091: 1.6789247 1.6789247 1.6923406 1.7608135 1.8687995 :EIG00096: 1.9084649 1.9084649 1.9482553 1.9676125 1.9676125 :EIG00101: 1.9687790 1.9910727 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369737 0.421776 2.00000000 :BAN00039: 39 0.378403 0.439665 2.00000000 :BAN00040: 40 0.401575 0.441377 2.00000000 :BAN00041: 41 0.413963 0.458509 2.00000000 :BAN00042: 42 0.440662 0.494367 2.00000000 :BAN00043: 43 0.451411 0.528189 2.00000000 :BAN00044: 44 0.460467 0.546806 1.98177079 :BAN00045: 45 0.494692 0.557433 1.93401108 :BAN00046: 46 0.496647 0.557433 1.90604063 :BAN00047: 47 0.514923 0.657841 0.09526191 :BAN00048: 48 0.518060 0.681934 0.08291558 :BAN00049: 49 0.593705 0.754352 0.00000000 :BAN00050: 50 0.594169 0.754352 0.00000000 :BAN00051: 51 0.743865 0.835614 0.00000000 :BAN00052: 52 0.783560 0.836909 0.00000000 :BAN00053: 53 0.822380 0.842283 0.00000000 Energy to separate low and high energystates: 0.16785 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1889 0.0261 2.1186 4.3054 0.0000 1.2958 1.2690 1.1700 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3041 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3958 6.1166 0.4816 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.814974 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0175 0.0102 0.5404 1.0639 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1957 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5914 0.3957 0.0566 0.4683 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.834621 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421671 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4966 0.0451 0.0128 1.4815 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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3260 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.207976 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499463 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3259 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.518220 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820317018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242179733 Ry :2S 001: 2S -59.165984276 Ry :2PP001: 2P* -50.868224533 Ry :2P 001: 2P -49.950799774 Ry :3S 001: 3S -5.835959273 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 578.847 0.000 0.000 -578.847 :1S 002: 1S -860.072533965 Ry :2S 002: 2S -108.204911205 Ry :2PP002: 2P* -96.561472263 Ry :2P 002: 2P -93.874187090 Ry :3S 002: 3S -12.961749128 Ry :3PP002: 3P* -9.050707244 Ry :3P 002: 3P -8.681655915 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545090327 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.781 0.000 0.000 -765.781 :1S 004: 1S -2844.675417281 Ry :2S 004: 2S -451.659598447 Ry :2PP004: 2P* -425.873904010 Ry :2P 004: 2P -395.508552083 Ry :3S 004: 3S -95.664415068 Ry :3PP004: 3P* -84.798457534 Ry :3P 004: 3P -78.879969489 Ry :3DD004: 3D* -59.858137891 Ry :3D 004: 3D -58.591978438 Ry :4S 004: 4S -18.370268482 Ry :4PP004: 4P* -14.373457039 Ry :4P 004: 4P -13.115692057 Ry :4DD004: 4D* -6.567268451 Ry :4D 004: 4D -6.349152518 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867508 0.000000 14883.108661 14888.976169 :RTO002: 2 39.248158 0.000000 34991.569458 35030.817616 :RTO003: 3 15.201061 0.000000 304.050057 319.251118 :RTO004: 4 321.203800 0.000000 350518.816081 350840.019881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4204491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0398199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216712 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4261417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213355 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002893 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003382 :DIS : CHARGE DISTANCE ( 0.0030595 for atom 1 spin 1) 0.0010987 :BIG check (qbig,qrms,qtot) 0.102D-02 0.112D-02 0.110D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10953 DISTAN 0.0004082 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0008722 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 3.7794 Expected 0.9825 Next 0.2330 All 4.0832 :INFO : Bounds 0.312D-01 0.200D+00 0.429D+00 0.312D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 3.779 PRED 0.982 NEXT 0.233 :INFO : DMIXM and Projections 0.312D-01 0.233D+00 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.199D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.116D-02 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4260138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264327 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213297 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.012 0.000 0.000 158.012 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.682 0.000 0.000 121.682 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.012 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.012000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.682000000 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 = 0.55089E+00 :EFG001: EFG = 0.93287 *10**21 V / m**2 V20 TOT/SRF= 0.80789 -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 -0.46643 0.00000 0.00000 -0.46643 0.00000 0.00000 0.00000 -0.46643 0.00000 0.00000 -0.46643 0.00000 0.00000 0.00000 0.93287 0.00000 0.00000 0.93287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34448E+00 :EFG002: EFG = -1.75240 *10**21 V / m**2 V20 TOT/SRF= -1.51763 -0.02146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87620 0.00000 0.00000 0.87620 0.00000 0.00000 0.00000 0.87620 0.00000 0.00000 0.87620 0.00000 0.00000 0.00000 -1.75240 0.00000 0.00000 -1.75240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63945E+00 :EFG003: EFG = 1.08857 *10**21 V / m**2 V20 TOT/SRF= 0.94273 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54428 0.00000 0.00000 -0.54428 0.00000 0.00000 0.00000 -0.54428 0.00000 0.00000 -0.54428 0.00000 0.00000 0.00000 1.08857 0.00000 0.00000 1.08857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90211E-01 :EFG004: EFG = 3.55080 *10**21 V / m**2 V20 TOT/SRF= 3.07508 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77540 0.00000 0.00000 -1.77540 0.00000 0.00000 0.00000 -1.77540 0.00000 0.00000 -1.77540 0.00000 0.00000 0.00000 3.55080 0.00000 0.00000 3.55080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.257 0.000 0.000 737.257 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 887.671 0.000 0.000 887.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656542E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :DEN : DENSITY INTEGRALS = -19163.478640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19843 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63584 0.19843 -0.83428 v5,v5c,v5x -1.05130 -0.29081 -0.76049 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33456 0.96946 -0.63491 v5,v5c,v5x 0.33456 0.96946 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3469678 -3.3469678 -3.3428647 -3.3428647 -3.3376871 :EIG00006: -3.3368160 -1.9685413 -1.9682990 -1.9677759 -1.9677759 :EIG00011: -1.9677186 -1.9677186 -1.9675461 -1.9675262 -1.9667576 :EIG00016: -1.9667120 -1.7311070 -1.7144370 -0.7940170 -0.6959243 :EIG00021: -0.5448900 -0.5448900 -0.5184840 -0.5098262 -0.5098262 :EIG00026: -0.4254453 -0.2543830 -0.1728245 0.2470374 0.2825150 :EIG00031: 0.2864257 0.3042084 0.3042084 0.3376398 0.3376398 :EIG00036: 0.3432289 0.3927699 0.4132046 0.4132046 0.4139669 :EIG00041: 0.4139669 0.4899762 0.5281422 0.5291966 0.5558759 :EIG00046: 0.5558759 0.5706250 0.6800046 0.7543500 0.7543500 :EIG00051: 0.7581843 0.7835736 0.8347259 0.8348748 0.8365998 :EIG00056: 0.8483630 0.8483630 0.8573754 0.8573754 0.8592100 :EIG00061: 0.8624794 0.8671144 0.8671144 0.8744954 0.8830015 :EIG00066: 0.8830015 0.9004939 0.9362764 0.9634525 0.9931508 :EIG00071: 1.0109783 1.0595248 1.0800946 1.0870156 1.0870156 :EIG00076: 1.1078506 1.1078506 1.1831133 1.2509206 1.2509206 :EIG00081: 1.2674541 1.3574799 1.4378876 1.4617951 1.4617951 :EIG00086: 1.5266107 1.5313737 1.5703898 1.5763149 1.5763149 :EIG00091: 1.6789283 1.6789283 1.6923308 1.7608146 1.8687974 :EIG00096: 1.9084639 1.9084639 1.9482613 1.9676123 1.9676123 :EIG00101: 1.9687800 1.9910740 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369727 0.421781 2.00000000 :BAN00039: 39 0.378396 0.439655 2.00000000 :BAN00040: 40 0.401579 0.441366 2.00000000 :BAN00041: 41 0.413967 0.458483 2.00000000 :BAN00042: 42 0.440648 0.494367 2.00000000 :BAN00043: 43 0.451404 0.528145 2.00000000 :BAN00044: 44 0.460463 0.546807 1.98175251 :BAN00045: 45 0.494661 0.557424 1.93401427 :BAN00046: 46 0.496630 0.557424 1.90599247 :BAN00047: 47 0.514895 0.657834 0.09528975 :BAN00048: 48 0.518041 0.681931 0.08295099 :BAN00049: 49 0.593681 0.754350 0.00000000 :BAN00050: 50 0.594146 0.754350 0.00000000 :BAN00051: 51 0.743864 0.835633 0.00000000 :BAN00052: 52 0.783574 0.836931 0.00000000 :BAN00053: 53 0.822396 0.842304 0.00000000 Energy to separate low and high energystates: 0.16784 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04056 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63296 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1890 0.0261 2.1186 4.3054 0.0000 1.2957 1.2692 1.1701 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3041 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3958 6.1167 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.829960 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604210.0175 0.0102 0.5403 1.0638 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1957 0.0128 -0.3715 9.9608 -1.9675 0.0003 -1.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5914 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.833620 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421672 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4966 0.0451 0.0128 1.4815 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3260 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208186 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499427 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3259 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.517794 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820331351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242235993 Ry :2S 001: 2S -59.166028371 Ry :2PP001: 2P* -50.868270271 Ry :2P 001: 2P -49.950845366 Ry :3S 001: 3S -5.835984164 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.113 0.000 0.000 -579.113 :1S 002: 1S -860.072513191 Ry :2S 002: 2S -108.204892141 Ry :2PP002: 2P* -96.561452959 Ry :2P 002: 2P -93.874167820 Ry :3S 002: 3S -12.961733335 Ry :3PP002: 3P* -9.050691586 Ry :3P 002: 3P -8.681640366 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545085692 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.985 0.000 0.000 -765.985 :1S 004: 1S -2844.675387826 Ry :2S 004: 2S -451.659567570 Ry :2PP004: 2P* -425.873873444 Ry :2P 004: 2P -395.508521408 Ry :3S 004: 3S -95.664382144 Ry :3PP004: 3P* -84.798424692 Ry :3P 004: 3P -78.879936608 Ry :3DD004: 3D* -59.858105199 Ry :3D 004: 3D -58.591945722 Ry :4S 004: 4S -18.370238461 Ry :4PP004: 4P* -14.373427392 Ry :4P 004: 4P -13.115662839 Ry :4DD004: 4D* -6.567240304 Ry :4D 004: 4D -6.349124528 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867570 0.000000 14883.109072 14888.976642 :RTO002: 2 39.247958 0.000000 34991.569202 35030.817160 :RTO003: 3 15.201071 0.000000 304.050056 319.251127 :RTO004: 4 321.202850 0.000000 350518.815683 350840.018533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4203298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0399659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8271305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216723 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4260138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264327 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213297 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002949 :DIS : CHARGE DISTANCE ( 0.0029397 for atom 1 spin 1) 0.0010401 :BIG check (qbig,qrms,qtot) 0.980D-03 0.107D-02 0.104D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10964 DISTAN 0.0003954 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0008165 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.9526 Expected 0.2330 Next 0.2235 All 0.9371 :INFO : Bounds 0.333D-01 0.200D+00 0.447D+00 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 4.025 RED 0.953 PRED 0.233 NEXT 0.223 :INFO : DMIXM and Projections 0.333D-01 0.223D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.206D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.350D-02 |PRATT|= 0.116D-02 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4260474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213662 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.144 0.000 0.000 158.144 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.686 0.000 0.000 121.686 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.144 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.686 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.686000000 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 = 0.55092E+00 :EFG001: EFG = 0.94795 *10**21 V / m**2 V20 TOT/SRF= 0.82095 -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 -0.47397 0.00000 0.00000 -0.47397 0.00000 0.00000 0.00000 -0.47397 0.00000 0.00000 -0.47397 0.00000 0.00000 0.00000 0.94795 0.00000 0.00000 0.94795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34446E+00 :EFG002: EFG = -1.76664 *10**21 V / m**2 V20 TOT/SRF= -1.52995 -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 0.88332 0.00000 0.00000 0.88332 0.00000 0.00000 0.00000 0.88332 0.00000 0.00000 0.88332 0.00000 0.00000 0.00000 -1.76664 0.00000 0.00000 -1.76664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63944E+00 :EFG003: EFG = 1.08990 *10**21 V / m**2 V20 TOT/SRF= 0.94388 -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 -0.54495 0.00000 0.00000 -0.54495 0.00000 0.00000 0.00000 -0.54495 0.00000 0.00000 -0.54495 0.00000 0.00000 0.00000 1.08990 0.00000 0.00000 1.08990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90192E-01 :EFG004: EFG = 3.55185 *10**21 V / m**2 V20 TOT/SRF= 3.07599 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77592 0.00000 0.00000 -1.77592 0.00000 0.00000 0.00000 -1.77592 0.00000 0.00000 -1.77592 0.00000 0.00000 0.00000 3.55185 0.00000 0.00000 3.55185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.342 0.000 0.000 737.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.380 0.000 0.000 886.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656319E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215122E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215122E-02 :DEN : DENSITY INTEGRALS = -19163.471170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63582 0.19846 -0.83427 v5,v5c,v5x -1.05125 -0.29076 -0.76049 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96946 -0.63490 v5,v5c,v5x 0.33455 0.96946 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3468880 -3.3468880 -3.3427847 -3.3427847 -3.3376629 :EIG00006: -3.3367919 -1.9686013 -1.9683590 -1.9678311 -1.9678311 :EIG00011: -1.9677738 -1.9677738 -1.9676061 -1.9675861 -1.9668110 :EIG00016: -1.9667654 -1.7311442 -1.7144759 -0.7940136 -0.6959067 :EIG00021: -0.5449221 -0.5449221 -0.5185097 -0.5098616 -0.5098616 :EIG00026: -0.4254582 -0.2543930 -0.1728424 0.2470476 0.2825199 :EIG00031: 0.2864305 0.3042144 0.3042144 0.3376562 0.3376562 :EIG00036: 0.3432622 0.3928356 0.4132134 0.4132134 0.4139827 :EIG00041: 0.4139827 0.4900025 0.5282245 0.5292151 0.5559048 :EIG00046: 0.5559048 0.5707032 0.6800024 0.7543526 0.7543526 :EIG00051: 0.7581625 0.7835378 0.8347561 0.8348294 0.8365889 :EIG00056: 0.8483068 0.8483068 0.8573252 0.8573252 0.8591554 :EIG00061: 0.8624362 0.8670623 0.8670623 0.8744500 0.8829442 :EIG00066: 0.8829442 0.9004667 0.9362387 0.9634341 0.9931224 :EIG00071: 1.0109521 1.0595235 1.0800909 1.0870106 1.0870106 :EIG00076: 1.1078366 1.1078366 1.1831130 1.2509114 1.2509114 :EIG00081: 1.2674440 1.3574817 1.4378847 1.4617871 1.4617871 :EIG00086: 1.5266169 1.5313593 1.5703797 1.5763215 1.5763215 :EIG00091: 1.6789216 1.6789216 1.6923389 1.7608074 1.8687997 :EIG00096: 1.9084579 1.9084579 1.9482466 1.9676092 1.9676092 :EIG00101: 1.9687706 1.9910716 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369748 0.421793 2.00000000 :BAN00039: 39 0.378419 0.439688 2.00000000 :BAN00040: 40 0.401593 0.441400 2.00000000 :BAN00041: 41 0.413983 0.458539 2.00000000 :BAN00042: 42 0.440687 0.494394 2.00000000 :BAN00043: 43 0.451428 0.528227 2.00000000 :BAN00044: 44 0.460469 0.546823 1.98176836 :BAN00045: 45 0.494727 0.557452 1.93399107 :BAN00046: 46 0.496674 0.557452 1.90604063 :BAN00047: 47 0.514945 0.657849 0.09526810 :BAN00048: 48 0.518086 0.681934 0.08293183 :BAN00049: 49 0.593734 0.754353 0.00000000 :BAN00050: 50 0.594198 0.754353 0.00000000 :BAN00051: 51 0.743863 0.835589 0.00000000 :BAN00052: 52 0.783538 0.836882 0.00000000 :BAN00053: 53 0.822354 0.842256 0.00000000 Energy to separate low and high energystates: 0.16785 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1886 0.0261 2.1186 4.3054 0.0000 1.2957 1.2689 1.1699 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3040 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3959 6.1162 0.4816 0.0200 0.4229 :VZZ001: EFG INSIDE SPHERE 1 = 0.813095 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604310.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9676 0.0003 -1.6807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5915 0.3957 0.0566 0.4683 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.834681 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421591 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4965 0.0451 0.0128 1.4815 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3259 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208130 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499551 :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 0.1631 1.6796 3.3658 0.0000 0.0460 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3259 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.517050 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820439560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242169672 Ry :2S 001: 2S -59.165965763 Ry :2PP001: 2P* -50.868207503 Ry :2P 001: 2P -49.950782602 Ry :3S 001: 3S -5.835921938 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.139 0.000 0.000 -579.139 :1S 002: 1S -860.072583721 Ry :2S 002: 2S -108.204958627 Ry :2PP002: 2P* -96.561520034 Ry :2P 002: 2P -93.874234813 Ry :3S 002: 3S -12.961792227 Ry :3PP002: 3P* -9.050750196 Ry :3P 002: 3P -8.681698733 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545043691 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.842 0.000 0.000 -764.842 :1S 004: 1S -2844.675461120 Ry :2S 004: 2S -451.659642425 Ry :2PP004: 2P* -425.873947938 Ry :2P 004: 2P -395.508596025 Ry :3S 004: 3S -95.664459095 Ry :3PP004: 3P* -84.798501575 Ry :3P 004: 3P -78.880013477 Ry :3DD004: 3D* -59.858181937 Ry :3D 004: 3D -58.592022475 Ry :4S 004: 4S -18.370308057 Ry :4PP004: 4P* -14.373496177 Ry :4P 004: 4P -13.115730677 Ry :4DD004: 4D* -6.567305818 Ry :4D 004: 4D -6.349189697 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867286 0.000000 14883.109083 14888.976369 :RTO002: 2 39.248786 0.000000 34991.570030 35030.818816 :RTO003: 3 15.200939 0.000000 304.050038 319.250977 :RTO004: 4 321.205346 0.000000 350518.816708 350840.022054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4208324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0394829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4260474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213662 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001907 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004162 :DIS : CHARGE DISTANCE ( 0.0033351 for atom 1 spin 1) 0.0012048 :BIG check (qbig,qrms,qtot) 0.111D-02 0.123D-02 0.120D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.0003736 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0009490 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 1.0592 Expected 0.2235 Next 0.1834 All 1.1561 :INFO : Bounds 0.288D-01 0.200D+00 0.545D+00 0.288D-01 :DIRM : MEMORY 8/8 RESCALE 4.054 RED 1.059 PRED 0.223 NEXT 0.183 :INFO : DMIXM and Projections 0.288D-01 0.183D+00 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.169D-03 ANGLE= 71.7 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.116D-02 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4258575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263577 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213921 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.203 0.000 0.000 158.203 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.538 0.000 0.000 121.538 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.203 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.538 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.538000000 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 = 0.55091E+00 :EFG001: EFG = 0.95906 *10**21 V / m**2 V20 TOT/SRF= 0.83057 -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 -0.47953 0.00000 0.00000 -0.47953 0.00000 0.00000 0.00000 -0.47953 0.00000 0.00000 -0.47953 0.00000 0.00000 0.00000 0.95906 0.00000 0.00000 0.95906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.77256 *10**21 V / m**2 V20 TOT/SRF= -1.53508 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.88628 0.00000 0.00000 0.88628 0.00000 0.00000 0.00000 0.88628 0.00000 0.00000 0.88628 0.00000 0.00000 0.00000 -1.77256 0.00000 0.00000 -1.77256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08980 *10**21 V / m**2 V20 TOT/SRF= 0.94379 -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 -0.54490 0.00000 0.00000 -0.54490 0.00000 0.00000 0.00000 -0.54490 0.00000 0.00000 -0.54490 0.00000 0.00000 0.00000 1.08980 0.00000 0.00000 1.08980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90196E-01 :EFG004: EFG = 3.55260 *10**21 V / m**2 V20 TOT/SRF= 3.07665 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77630 0.00000 0.00000 -1.77630 0.00000 0.00000 0.00000 -1.77630 0.00000 0.00000 -1.77630 0.00000 0.00000 0.00000 3.55260 0.00000 0.00000 3.55260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.569 0.000 0.000 737.569 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 885.504 0.000 0.000 885.504 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578617E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215194E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215194E-02 :DEN : DENSITY INTEGRALS = -19163.475255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19849 -0.83427 v5,v5c,v5x -1.05123 -0.29075 -0.76048 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96945 -0.63490 v5,v5c,v5x 0.33455 0.96945 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3468419 -3.3468419 -3.3427384 -3.3427384 -3.3376601 :EIG00006: -3.3367890 -1.9686106 -1.9683683 -1.9678378 -1.9678378 :EIG00011: -1.9677805 -1.9677805 -1.9676154 -1.9675954 -1.9668169 :EIG00016: -1.9667712 -1.7311349 -1.7144676 -0.7939853 -0.6958669 :EIG00021: -0.5449117 -0.5449117 -0.5185046 -0.5098528 -0.5098528 :EIG00026: -0.4254448 -0.2544022 -0.1728530 0.2470694 0.2825175 :EIG00031: 0.2864606 0.3042427 0.3042427 0.3376589 0.3376589 :EIG00036: 0.3432822 0.3928679 0.4132111 0.4132111 0.4140160 :EIG00041: 0.4140160 0.4900050 0.5282683 0.5292182 0.5559114 :EIG00046: 0.5559114 0.5707476 0.6800068 0.7543540 0.7543540 :EIG00051: 0.7581627 0.7835397 0.8347696 0.8348456 0.8365849 :EIG00056: 0.8483209 0.8483209 0.8573347 0.8573347 0.8591648 :EIG00061: 0.8624408 0.8670729 0.8670729 0.8744626 0.8829593 :EIG00066: 0.8829593 0.9004727 0.9362491 0.9634426 0.9931269 :EIG00071: 1.0109614 1.0595247 1.0800989 1.0870140 1.0870140 :EIG00076: 1.1078409 1.1078409 1.1831215 1.2509152 1.2509152 :EIG00081: 1.2674486 1.3574833 1.4378836 1.4617895 1.4617895 :EIG00086: 1.5266151 1.5313606 1.5703656 1.5763203 1.5763203 :EIG00091: 1.6789318 1.6789318 1.6923300 1.7608060 1.8687972 :EIG00096: 1.9084517 1.9084517 1.9482463 1.9676125 1.9676125 :EIG00101: 1.9687710 1.9910861 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369760 0.421827 2.00000000 :BAN00039: 39 0.378444 0.439697 2.00000000 :BAN00040: 40 0.401626 0.441407 2.00000000 :BAN00041: 41 0.414016 0.458564 2.00000000 :BAN00042: 42 0.440697 0.494398 2.00000000 :BAN00043: 43 0.451437 0.528271 2.00000000 :BAN00044: 44 0.460476 0.546828 1.98177879 :BAN00045: 45 0.494758 0.557459 1.93398827 :BAN00046: 46 0.496692 0.557459 1.90607149 :BAN00047: 47 0.514969 0.657858 0.09525150 :BAN00048: 48 0.518104 0.681941 0.08290994 :BAN00049: 49 0.593760 0.754354 0.00000000 :BAN00050: 50 0.594224 0.754354 0.00000000 :BAN00051: 51 0.743865 0.835602 0.00000000 :BAN00052: 52 0.783540 0.836896 0.00000000 :BAN00053: 53 0.822361 0.842271 0.00000000 Energy to separate low and high energystates: 0.16785 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04060 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1883 0.0261 2.1186 4.3054 0.0000 1.2958 1.2687 1.1698 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3040 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3959 6.1160 0.4816 0.0200 0.4229 :VZZ001: EFG INSIDE SPHERE 1 = 0.799707 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604410.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9676 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5916 0.3957 0.0566 0.4683 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.834969 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421511 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208373 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499584 :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 0.3842 0.1631 1.6796 3.3658 0.0000 0.0460 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.516218 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.819370532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242125351 Ry :2S 001: 2S -59.165918646 Ry :2PP001: 2P* -50.868160587 Ry :2P 001: 2P -49.950735671 Ry :3S 001: 3S -5.835888189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.244 0.000 0.000 -579.244 :1S 002: 1S -860.072586489 Ry :2S 002: 2S -108.204963242 Ry :2PP002: 2P* -96.561524374 Ry :2P 002: 2P -93.874239190 Ry :3S 002: 3S -12.961799394 Ry :3PP002: 3P* -9.050757407 Ry :3P 002: 3P -8.681705994 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976073 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.111 0.000 0.000 -764.111 :1S 004: 1S -2844.675436079 Ry :2S 004: 2S -451.659617895 Ry :2PP004: 2P* -425.873923287 Ry :2P 004: 2P -395.508571416 Ry :3S 004: 3S -95.664436243 Ry :3PP004: 3P* -84.798478625 Ry :3P 004: 3P -78.879990661 Ry :3DD004: 3D* -59.858158813 Ry :3D 004: 3D -58.591999392 Ry :4S 004: 4S -18.370290314 Ry :4PP004: 4P* -14.373478714 Ry :4P 004: 4P -13.115713585 Ry :4DD004: 4D* -6.567289494 Ry :4D 004: 4D -6.349173499 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867298 0.000000 14883.108804 14888.976102 :RTO002: 2 39.248910 0.000000 34991.570105 35030.819015 :RTO003: 3 15.200813 0.000000 304.050011 319.250824 :RTO004: 4 321.205402 0.000000 350518.816027 350840.021429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4212073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0392689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215107 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4258575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263577 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213921 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000928 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004322 :DIS : CHARGE DISTANCE ( 0.0035962 for atom 1 spin 1) 0.0012650 :BIG check (qbig,qrms,qtot) 0.120D-02 0.132D-02 0.126D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10873 DISTAN 0.0003725 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0010213 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 1.0373 Expected 0.1834 Next 0.1749 All 1.0745 :INFO : Bounds 0.268D-01 0.200D+00 0.572D+00 0.268D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 1.037 PRED 0.183 NEXT 0.175 :INFO : DMIXM and Projections 0.268D-01 0.175D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.158D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.116D-02 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4258071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213978 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476515 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.325 0.000 0.000 158.325 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 0.000 158.325 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 158.325000000 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 -------- --------- :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 = 0.55091E+00 :EFG001: EFG = 0.96234 *10**21 V / m**2 V20 TOT/SRF= 0.83341 -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 -0.48117 0.00000 0.00000 -0.48117 0.00000 0.00000 0.00000 -0.48117 0.00000 0.00000 -0.48117 0.00000 0.00000 0.00000 0.96234 0.00000 0.00000 0.96234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.77184 *10**21 V / m**2 V20 TOT/SRF= -1.53446 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.88592 0.00000 0.00000 0.88592 0.00000 0.00000 0.00000 0.88592 0.00000 0.00000 0.88592 0.00000 0.00000 0.00000 -1.77184 0.00000 0.00000 -1.77184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.09031 *10**21 V / m**2 V20 TOT/SRF= 0.94424 -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 -0.54516 0.00000 0.00000 -0.54516 0.00000 0.00000 0.00000 -0.54516 0.00000 0.00000 -0.54516 0.00000 0.00000 0.00000 1.09031 0.00000 0.00000 1.09031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90191E-01 :EFG004: EFG = 3.55437 *10**21 V / m**2 V20 TOT/SRF= 3.07818 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77719 0.00000 0.00000 -1.77719 0.00000 0.00000 0.00000 -1.77719 0.00000 0.00000 -1.77719 0.00000 0.00000 0.00000 3.55437 0.00000 0.00000 3.55437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.326 0.000 0.000 737.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.715 0.000 0.000 885.715 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6656219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215253E-02 :DEN : DENSITY INTEGRALS = -19163.476052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19849 -0.83427 v5,v5c,v5x -1.05121 -0.29073 -0.76049 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96945 -0.63490 v5,v5c,v5x 0.33455 0.96945 -0.63490 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3468133 -3.3468133 -3.3427097 -3.3427097 -3.3376491 :EIG00006: -3.3367780 -1.9686011 -1.9683588 -1.9678285 -1.9678285 :EIG00011: -1.9677712 -1.9677712 -1.9676058 -1.9675858 -1.9668077 :EIG00016: -1.9667621 -1.7311407 -1.7144733 -0.7939894 -0.6958705 :EIG00021: -0.5449172 -0.5449172 -0.5185101 -0.5098582 -0.5098582 :EIG00026: -0.4254491 -0.2543969 -0.1728472 0.2470703 0.2825235 :EIG00031: 0.2864565 0.3042391 0.3042391 0.3376673 0.3376673 :EIG00036: 0.3432921 0.3928908 0.4132195 0.4132195 0.4140143 :EIG00041: 0.4140143 0.4900151 0.5282961 0.5292266 0.5559229 :EIG00046: 0.5559229 0.5707755 0.6800090 0.7543620 0.7543620 :EIG00051: 0.7581622 0.7835358 0.8347826 0.8348388 0.8365853 :EIG00056: 0.8483144 0.8483144 0.8573287 0.8573287 0.8591589 :EIG00061: 0.8624362 0.8670667 0.8670667 0.8744569 0.8829528 :EIG00066: 0.8829528 0.9004686 0.9362452 0.9634391 0.9931233 :EIG00071: 1.0109566 1.0595262 1.0800976 1.0870147 1.0870147 :EIG00076: 1.1078386 1.1078386 1.1831206 1.2509156 1.2509156 :EIG00081: 1.2674466 1.3574857 1.4378866 1.4617904 1.4617904 :EIG00086: 1.5266221 1.5313580 1.5703673 1.5763225 1.5763225 :EIG00091: 1.6789311 1.6789311 1.6923342 1.7608070 1.8687970 :EIG00096: 1.9084519 1.9084519 1.9482446 1.9676136 1.9676136 :EIG00101: 1.9687698 1.9910863 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369768 0.421824 2.00000000 :BAN00039: 39 0.378449 0.439710 2.00000000 :BAN00040: 40 0.401624 0.441418 2.00000000 :BAN00041: 41 0.414014 0.458583 2.00000000 :BAN00042: 42 0.440710 0.494409 2.00000000 :BAN00043: 43 0.451448 0.528299 2.00000000 :BAN00044: 44 0.460481 0.546835 1.98178449 :BAN00045: 45 0.494781 0.557470 1.93398237 :BAN00046: 46 0.496709 0.557470 1.90608695 :BAN00047: 47 0.514987 0.657867 0.09524340 :BAN00048: 48 0.518120 0.681945 0.08290278 :BAN00049: 49 0.593781 0.754362 0.00000000 :BAN00050: 50 0.594244 0.754362 0.00000000 :BAN00051: 51 0.743872 0.835597 0.00000000 :BAN00052: 52 0.783536 0.836890 0.00000000 :BAN00053: 53 0.822357 0.842264 0.00000000 Energy to separate low and high energystates: 0.16785 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04061 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.039990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1882 0.0261 2.1186 4.3054 0.0000 1.2958 1.2686 1.1697 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2371 6.0622 -3.3040 0.0723 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3811 0.3618 0.3959 6.1159 0.4816 0.0200 0.4229 :VZZ001: EFG INSIDE SPHERE 1 = 0.794615 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.604410.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9676 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5916 0.3957 0.0566 0.4683 0.0099 0.4775 :VZZ002: EFG INSIDE SPHERE 2 = -1.835549 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421513 :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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3055 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208263 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499605 :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 0.3842 0.1632 1.6796 3.3658 0.0000 0.0460 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.516379 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.818732504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242101818 Ry :2S 001: 2S -59.165889506 Ry :2PP001: 2P* -50.868132034 Ry :2P 001: 2P -49.950707068 Ry :3S 001: 3S -5.835864532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 579.075 0.000 0.000 -579.075 :1S 002: 1S -860.072575080 Ry :2S 002: 2S -108.204952965 Ry :2PP002: 2P* -96.561513944 Ry :2P 002: 2P -93.874228780 Ry :3S 002: 3S -12.961789828 Ry :3PP002: 3P* -9.050747851 Ry :3P 002: 3P -8.681696448 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975889 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.287 0.000 0.000 -764.287 :1S 004: 1S -2844.675448291 Ry :2S 004: 2S -451.659628971 Ry :2PP004: 2P* -425.873934594 Ry :2P 004: 2P -395.508582641 Ry :3S 004: 3S -95.664445457 Ry :3PP004: 3P* -84.798487932 Ry :3P 004: 3P -78.879999875 Ry :3DD004: 3D* -59.858168270 Ry :3D 004: 3D -58.592008815 Ry :4S 004: 4S -18.370297783 Ry :4PP004: 4P* -14.373486136 Ry :4P 004: 4P -13.115720931 Ry :4DD004: 4D* -6.567296704 Ry :4D 004: 4D -6.349180683 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867286 0.000000 14883.108719 14888.976005 :RTO002: 2 39.248763 0.000000 34991.570123 35030.818886 :RTO003: 3 15.200800 0.000000 304.050007 319.250807 :RTO004: 4 321.205587 0.000000 350518.816372 350840.021959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4213721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0391448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8274108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4970947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4258071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213978 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000893 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004462 :DIS : CHARGE DISTANCE ( 0.0037332 for atom 1 spin 1) 0.0013042 :BIG check (qbig,qrms,qtot) 0.124D-02 0.137D-02 0.130D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10865 DISTAN 0.0003780 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0010589 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 1.0258 Expected 0.1749 Next 0.1455 All 1.0364 :INFO : Bounds 0.259D-01 0.200D+00 0.687D+00 0.259D-01 :DIRM : MEMORY 8/8 RESCALE 4.135 RED 1.026 PRED 0.175 NEXT 0.145 :INFO : DMIXM and Projections 0.259D-01 0.145D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.157D-03 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.416D-02 |PRATT|= 0.116D-02 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4258903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213793 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.251 0.000 0.000 158.251 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 0.000 158.251 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 158.251000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.95057 *10**21 V / m**2 V20 TOT/SRF= 0.82321 -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 -0.47528 0.00000 0.00000 -0.47528 0.00000 0.00000 0.00000 -0.47528 0.00000 0.00000 -0.47528 0.00000 0.00000 0.00000 0.95057 0.00000 0.00000 0.95057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.78520 *10**21 V / m**2 V20 TOT/SRF= -1.54603 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89260 0.00000 0.00000 0.89260 0.00000 0.00000 0.00000 0.89260 0.00000 0.00000 0.89260 0.00000 0.00000 0.00000 -1.78520 0.00000 0.00000 -1.78520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08480 *10**21 V / m**2 V20 TOT/SRF= 0.93946 -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 -0.54240 0.00000 0.00000 -0.54240 0.00000 0.00000 0.00000 -0.54240 0.00000 0.00000 -0.54240 0.00000 0.00000 0.00000 1.08480 0.00000 0.00000 1.08480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90252E-01 :EFG004: EFG = 3.53918 *10**21 V / m**2 V20 TOT/SRF= 3.06502 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76959 0.00000 0.00000 -1.76959 0.00000 0.00000 0.00000 -1.76959 0.00000 0.00000 -1.76959 0.00000 0.00000 0.00000 3.53918 0.00000 0.00000 3.53918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.934 0.000 0.000 739.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.616 0.000 0.000 882.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655773E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655773E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214675E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214675E-02 :DEN : DENSITY INTEGRALS = -19163.480218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19857 -0.29089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63571 0.19857 -0.83429 v5,v5c,v5x -1.05133 -0.29089 -0.76044 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96944 -0.63489 v5,v5c,v5x 0.33455 0.96944 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470027 -3.3470027 -3.3428996 -3.3428996 -3.3377511 :EIG00006: -3.3368801 -1.9686801 -1.9684378 -1.9679021 -1.9679021 :EIG00011: -1.9678448 -1.9678448 -1.9676852 -1.9676653 -1.9668791 :EIG00016: -1.9668335 -1.7310576 -1.7143915 -0.7939017 -0.6957711 :EIG00021: -0.5448368 -0.5448368 -0.5184422 -0.5097801 -0.5097801 :EIG00026: -0.4253809 -0.2544574 -0.1729122 0.2471002 0.2824650 :EIG00031: 0.2865474 0.3043217 0.3043217 0.3375918 0.3375918 :EIG00036: 0.3432328 0.3927296 0.4131375 0.4131375 0.4140862 :EIG00041: 0.4140862 0.4899205 0.5281080 0.5291510 0.5558238 :EIG00046: 0.5558238 0.5705898 0.6799996 0.7542938 0.7542938 :EIG00051: 0.7581752 0.7835866 0.8346842 0.8349480 0.8365785 :EIG00056: 0.8484208 0.8484208 0.8574189 0.8574189 0.8592504 :EIG00061: 0.8625022 0.8671626 0.8671626 0.8745483 0.8830618 :EIG00066: 0.8830618 0.9005265 0.9363146 0.9634929 0.9931742 :EIG00071: 1.0110265 1.0595161 1.0801251 1.0870178 1.0870178 :EIG00076: 1.1078726 1.1078726 1.1831452 1.2509230 1.2509230 :EIG00081: 1.2674758 1.3574673 1.4378602 1.4617906 1.4617906 :EIG00086: 1.5265567 1.5313887 1.5703290 1.5762991 1.5762991 :EIG00091: 1.6789588 1.6789588 1.6922781 1.7607981 1.8687928 :EIG00096: 1.9084411 1.9084411 1.9482646 1.9676115 1.9676115 :EIG00101: 1.9687856 1.9911146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369708 0.421903 2.00000000 :BAN00039: 39 0.378441 0.439606 2.00000000 :BAN00040: 40 0.401702 0.441317 2.00000000 :BAN00041: 41 0.414086 0.458440 2.00000000 :BAN00042: 42 0.440603 0.494313 2.00000000 :BAN00043: 43 0.451367 0.528111 2.00000000 :BAN00044: 44 0.460449 0.546773 1.98174924 :BAN00045: 45 0.494621 0.557375 1.93403314 :BAN00046: 46 0.496584 0.557375 1.90598842 :BAN00047: 47 0.514859 0.657797 0.09528530 :BAN00048: 48 0.517997 0.681922 0.08292513 :BAN00049: 49 0.593634 0.754294 0.00000000 :BAN00050: 50 0.594098 0.754294 0.00000000 :BAN00051: 51 0.743812 0.835686 0.00000000 :BAN00052: 52 0.783587 0.836995 0.00000000 :BAN00053: 53 0.822421 0.842365 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1891 0.0261 2.1186 4.3054 0.0000 1.2958 1.2691 1.1700 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3958 6.1167 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.818695 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604310.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9609 -1.9677 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5915 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.830563 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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3055 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209750 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499438 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.513434 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822228927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242233693 Ry :2S 001: 2S -59.166071298 Ry :2PP001: 2P* -50.868308155 Ry :2P 001: 2P -49.950883685 Ry :3S 001: 3S -5.836029679 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.804 0.000 0.000 -580.804 :1S 002: 1S -860.072652865 Ry :2S 002: 2S -108.205025894 Ry :2PP002: 2P* -96.561587441 Ry :2P 002: 2P -93.874302204 Ry :3S 002: 3S -12.961865272 Ry :3PP002: 3P* -9.050823411 Ry :3P 002: 3P -8.681772132 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544868819 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.728 0.000 0.000 -761.728 :1S 004: 1S -2844.675259241 Ry :2S 004: 2S -451.659451201 Ry :2PP004: 2P* -425.873754510 Ry :2P 004: 2P -395.508403386 Ry :3S 004: 3S -95.664288115 Ry :3PP004: 3P* -84.798329532 Ry :3P 004: 3P -78.879842636 Ry :3DD004: 3D* -59.858008137 Ry :3D 004: 3D -58.591849072 Ry :4S 004: 4S -18.370170106 Ry :4PP004: 4P* -14.373359756 Ry :4P 004: 4P -13.115596362 Ry :4DD004: 4D* -6.567175813 Ry :4D 004: 4D -6.349060405 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867506 0.000000 14883.108777 14888.976283 :RTO002: 2 39.250002 0.000000 34991.569764 35030.819766 :RTO003: 3 15.200736 0.000000 304.049997 319.250733 :RTO004: 4 321.203073 0.000000 350518.811329 350840.014402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4204523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0399996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213760 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4258903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213793 :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 = 0.0028825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000348 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003165 :DIS : CHARGE DISTANCE ( 0.0028825 for atom 1 spin 1) 0.0010338 :BIG check (qbig,qrms,qtot) 0.961D-03 0.107D-02 0.103D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10930 DISTAN 0.0003436 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0008215 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.8451 Expected 0.1455 Next 0.1834 All 0.7785 :INFO : Bounds 0.333D-01 0.200D+00 0.545D+00 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 0.845 PRED 0.145 NEXT 0.183 :INFO : DMIXM and Projections 0.333D-01 0.183D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.184D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.116D-02 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4258815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263238 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.130 0.000 0.000 159.130 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.888 0.000 0.000 120.888 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.130 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.888 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.888000000 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 = 0.55084E+00 :EFG001: EFG = 0.95265 *10**21 V / m**2 V20 TOT/SRF= 0.82502 -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 -0.47632 0.00000 0.00000 -0.47632 0.00000 0.00000 0.00000 -0.47632 0.00000 0.00000 -0.47632 0.00000 0.00000 0.00000 0.95265 0.00000 0.00000 0.95265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.78862 *10**21 V / m**2 V20 TOT/SRF= -1.54899 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89431 0.00000 0.00000 0.89431 0.00000 0.00000 0.00000 0.89431 0.00000 0.00000 0.89431 0.00000 0.00000 0.00000 -1.78862 0.00000 0.00000 -1.78862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.08411 *10**21 V / m**2 V20 TOT/SRF= 0.93887 -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 -0.54206 0.00000 0.00000 -0.54206 0.00000 0.00000 0.00000 -0.54206 0.00000 0.00000 -0.54206 0.00000 0.00000 0.00000 1.08411 0.00000 0.00000 1.08411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90255E-01 :EFG004: EFG = 3.53729 *10**21 V / m**2 V20 TOT/SRF= 3.06338 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76865 0.00000 0.00000 -1.76865 0.00000 0.00000 0.00000 -1.76865 0.00000 0.00000 -1.76865 0.00000 0.00000 0.00000 3.53729 0.00000 0.00000 3.53729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.213 0.000 0.000 740.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.431 0.000 0.000 882.431 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3575183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214615E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214615E-02 :DEN : DENSITY INTEGRALS = -19163.481525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19857 -0.29089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63571 0.19857 -0.83429 v5,v5c,v5x -1.05132 -0.29089 -0.76043 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96944 -0.63489 v5,v5c,v5x 0.33455 0.96944 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3470041 -3.3470041 -3.3429010 -3.3429010 -3.3377558 :EIG00006: -3.3368848 -1.9686814 -1.9684391 -1.9679021 -1.9679021 :EIG00011: -1.9678449 -1.9678449 -1.9676865 -1.9676666 -1.9668787 :EIG00016: -1.9668330 -1.7310530 -1.7143870 -0.7938991 -0.6957686 :EIG00021: -0.5448326 -0.5448326 -0.5184389 -0.5097759 -0.5097759 :EIG00026: -0.4253781 -0.2544599 -0.1729151 0.2471018 0.2824633 :EIG00031: 0.2865502 0.3043241 0.3043241 0.3375890 0.3375890 :EIG00036: 0.3432325 0.3927282 0.4131344 0.4131344 0.4140880 :EIG00041: 0.4140880 0.4899167 0.5281066 0.5291484 0.5558211 :EIG00046: 0.5558211 0.5705886 0.6799997 0.7542915 0.7542915 :EIG00051: 0.7581755 0.7835891 0.8346826 0.8349550 0.8365782 :EIG00056: 0.8484282 0.8484282 0.8574245 0.8574245 0.8592561 :EIG00061: 0.8625062 0.8671688 0.8671688 0.8745542 0.8830695 :EIG00066: 0.8830695 0.9005291 0.9363194 0.9634957 0.9931770 :EIG00071: 1.0110302 1.0595155 1.0801264 1.0870185 1.0870185 :EIG00076: 1.1078741 1.1078741 1.1831467 1.2509232 1.2509232 :EIG00081: 1.2674761 1.3574673 1.4378604 1.4617913 1.4617913 :EIG00086: 1.5265554 1.5313903 1.5703272 1.5762986 1.5762986 :EIG00091: 1.6789601 1.6789601 1.6922751 1.7607980 1.8687920 :EIG00096: 1.9084406 1.9084406 1.9482652 1.9676118 1.9676118 :EIG00101: 1.9687862 1.9911177 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369707 0.421906 2.00000000 :BAN00039: 39 0.378442 0.439603 2.00000000 :BAN00040: 40 0.401705 0.441314 2.00000000 :BAN00041: 41 0.414088 0.458438 2.00000000 :BAN00042: 42 0.440601 0.494309 2.00000000 :BAN00043: 43 0.451365 0.528109 2.00000000 :BAN00044: 44 0.460449 0.546771 1.98175203 :BAN00045: 45 0.494620 0.557372 1.93403892 :BAN00046: 46 0.496582 0.557372 1.90599662 :BAN00047: 47 0.514857 0.657795 0.09528760 :BAN00048: 48 0.517994 0.681922 0.08292483 :BAN00049: 49 0.593632 0.754291 0.00000000 :BAN00050: 50 0.594096 0.754291 0.00000000 :BAN00051: 51 0.743811 0.835692 0.00000000 :BAN00052: 52 0.783589 0.837002 0.00000000 :BAN00053: 53 0.822425 0.842372 0.00000000 Energy to separate low and high energystates: 0.16780 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04051 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1891 0.0261 2.1186 4.3054 0.0000 1.2958 1.2691 1.1700 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3959 6.1167 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.817511 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604310.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5915 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.830236 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: 1.8571 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3055 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209883 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499427 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.512856 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.822234654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242218623 Ry :2S 001: 2S -59.166067270 Ry :2PP001: 2P* -50.868302749 Ry :2P 001: 2P -49.950878400 Ry :3S 001: 3S -5.836032278 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 580.992 0.000 0.000 -580.992 :1S 002: 1S -860.072650225 Ry :2S 002: 2S -108.205023638 Ry :2PP002: 2P* -96.561585090 Ry :2P 002: 2P -93.874299866 Ry :3S 002: 3S -12.961865434 Ry :3PP002: 3P* -9.050823625 Ry :3P 002: 3P -8.681772406 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544869754 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.581 0.000 0.000 -761.581 :1S 004: 1S -2844.675242166 Ry :2S 004: 2S -451.659435411 Ry :2PP004: 2P* -425.873738453 Ry :2P 004: 2P -395.508387425 Ry :3S 004: 3S -95.664274756 Ry :3PP004: 3P* -84.798316046 Ry :3P 004: 3P -78.879829290 Ry :3DD004: 3D* -59.857994439 Ry :3D 004: 3D -58.591835421 Ry :4S 004: 4S -18.370160443 Ry :4PP004: 4P* -14.373350248 Ry :4P 004: 4P -13.115587070 Ry :4DD004: 4D* -6.567166950 Ry :4D 004: 4D -6.349051615 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867508 0.000000 14883.108585 14888.976092 :RTO002: 2 39.250040 0.000000 34991.569695 35030.819734 :RTO003: 3 15.200751 0.000000 304.049999 319.250750 :RTO004: 4 321.202838 0.000000 350518.810704 350840.013541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4204396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0400100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4258815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263238 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213728 :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 = 0.0028656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003111 :DIS : CHARGE DISTANCE ( 0.0028656 for atom 1 spin 1) 0.0010284 :BIG check (qbig,qrms,qtot) 0.955D-03 0.107D-02 0.103D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10931 DISTAN 0.0003402 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0008182 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9930 Expected 0.1834 Next 0.1560 All 0.9958 :INFO : Bounds 0.334D-01 0.200D+00 0.641D+00 0.334D-01 :DIRM : MEMORY 8/8 RESCALE 4.178 RED 0.993 PRED 0.183 NEXT 0.156 :INFO : DMIXM and Projections 0.334D-01 0.156D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.184D-03 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.248D-02 |PRATT|= 0.116D-02 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4257809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213204 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.221 0.000 0.000 159.221 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.850 0.000 0.000 120.850 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.221 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.850 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.221000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.850000000 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 = 0.55087E+00 :EFG001: EFG = 0.97209 *10**21 V / m**2 V20 TOT/SRF= 0.84186 -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 -0.48605 0.00000 0.00000 -0.48605 0.00000 0.00000 0.00000 -0.48605 0.00000 0.00000 -0.48605 0.00000 0.00000 0.00000 0.97209 0.00000 0.00000 0.97209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81402 *10**21 V / m**2 V20 TOT/SRF= -1.57099 -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 0.90701 0.00000 0.00000 0.90701 0.00000 0.00000 0.00000 0.90701 0.00000 0.00000 0.90701 0.00000 0.00000 0.00000 -1.81402 0.00000 0.00000 -1.81402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08047 *10**21 V / m**2 V20 TOT/SRF= 0.93571 -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 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 1.08047 0.00000 0.00000 1.08047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90244E-01 :EFG004: EFG = 3.52615 *10**21 V / m**2 V20 TOT/SRF= 3.05373 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76307 0.00000 0.00000 -1.76307 0.00000 0.00000 0.00000 -1.76307 0.00000 0.00000 -1.76307 0.00000 0.00000 0.00000 3.52615 0.00000 0.00000 3.52615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.521 0.000 0.000 741.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.493 0.000 0.000 882.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572675E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654906E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654906E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214362E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214362E-02 :DEN : DENSITY INTEGRALS = -19163.489269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83430 v5,v5c,v5x -1.05126 -0.29088 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96943 -0.63488 v5,v5c,v5x 0.33455 0.96943 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3469425 -3.3469425 -3.3428393 -3.3428393 -3.3377431 :EIG00006: -3.3368721 -1.9686548 -1.9684125 -1.9678669 -1.9678669 :EIG00011: -1.9678096 -1.9678096 -1.9676601 -1.9676402 -1.9668402 :EIG00016: -1.9667946 -1.7310572 -1.7143907 -0.7939243 -0.6958026 :EIG00021: -0.5448387 -0.5448387 -0.5184456 -0.5097815 -0.5097815 :EIG00026: -0.4253909 -0.2544527 -0.1729088 0.2470957 0.2824774 :EIG00031: 0.2865255 0.3042990 0.3042990 0.3376007 0.3376007 :EIG00036: 0.3432517 0.3927810 0.4131466 0.4131466 0.4140625 :EIG00041: 0.4140625 0.4899318 0.5281671 0.5291633 0.5558446 :EIG00046: 0.5558446 0.5706501 0.6800034 0.7543022 0.7543022 :EIG00051: 0.7581705 0.7835844 0.8347083 0.8349576 0.8365783 :EIG00056: 0.8484366 0.8484366 0.8574257 0.8574257 0.8592573 :EIG00061: 0.8625058 0.8671719 0.8671719 0.8745556 0.8830785 :EIG00066: 0.8830785 0.9005209 0.9363237 0.9634903 0.9931755 :EIG00071: 1.0110246 1.0595145 1.0801232 1.0870217 1.0870217 :EIG00076: 1.1078692 1.1078692 1.1831462 1.2509193 1.2509193 :EIG00081: 1.2674643 1.3574742 1.4378750 1.4617953 1.4617953 :EIG00086: 1.5265736 1.5313883 1.5703321 1.5763048 1.5763048 :EIG00091: 1.6789546 1.6789546 1.6922769 1.7608002 1.8687882 :EIG00096: 1.9084420 1.9084420 1.9482596 1.9676136 1.9676136 :EIG00101: 1.9687818 1.9911260 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369723 0.421882 2.00000000 :BAN00039: 39 0.378445 0.439628 2.00000000 :BAN00040: 40 0.401680 0.441338 2.00000000 :BAN00041: 41 0.414062 0.458481 2.00000000 :BAN00042: 42 0.440628 0.494325 2.00000000 :BAN00043: 43 0.451385 0.528170 2.00000000 :BAN00044: 44 0.460457 0.546784 1.98176696 :BAN00045: 45 0.494667 0.557394 1.93402701 :BAN00046: 46 0.496615 0.557394 1.90603658 :BAN00047: 47 0.514897 0.657813 0.09527192 :BAN00048: 48 0.518028 0.681930 0.08290551 :BAN00049: 49 0.593672 0.754302 0.00000000 :BAN00050: 50 0.594136 0.754302 0.00000000 :BAN00051: 51 0.743822 0.835695 0.00000000 :BAN00052: 52 0.783584 0.837006 0.00000000 :BAN00053: 53 0.822424 0.842376 0.00000000 Energy to separate low and high energystates: 0.16781 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04054 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1888 0.0261 2.1186 4.3054 0.0000 1.2958 1.2688 1.1699 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3958 6.1165 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.802443 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604410.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5915 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.829385 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421479 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3055 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210353 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499416 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.509029 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820955665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242046391 Ry :2S 001: 2S -59.165966673 Ry :2PP001: 2P* -50.868193105 Ry :2P 001: 2P -49.950769557 Ry :3S 001: 3S -5.835986355 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.903 0.000 0.000 -581.903 :1S 002: 1S -860.072591520 Ry :2S 002: 2S -108.204969910 Ry :2PP002: 2P* -96.561530376 Ry :2P 002: 2P -93.874245284 Ry :3S 002: 3S -12.961830577 Ry :3PP002: 3P* -9.050789169 Ry :3P 002: 3P -8.681738406 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544939840 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.693 0.000 0.000 -761.693 :1S 004: 1S -2844.675194313 Ry :2S 004: 2S -451.659392915 Ry :2PP004: 2P* -425.873694850 Ry :2P 004: 2P -395.508344218 Ry :3S 004: 3S -95.664242677 Ry :3PP004: 3P* -84.798283419 Ry :3P 004: 3P -78.879797280 Ry :3DD004: 3D* -59.857960891 Ry :3D 004: 3D -58.591802078 Ry :4S 004: 4S -18.370144594 Ry :4PP004: 4P* -14.373335027 Ry :4P 004: 4P -13.115572761 Ry :4DD004: 4D* -6.567154376 Ry :4D 004: 4D -6.349039339 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867388 0.000000 14883.107110 14888.974498 :RTO002: 2 39.249775 0.000000 34991.569286 35030.819061 :RTO003: 3 15.200924 0.000000 304.050030 319.250954 :RTO004: 4 321.202066 0.000000 350518.807878 350840.009944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4206854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0397398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4257809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213204 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001262 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003266 :DIS : CHARGE DISTANCE ( 0.0030608 for atom 1 spin 1) 0.0011190 :BIG check (qbig,qrms,qtot) 0.102D-02 0.114D-02 0.112D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.0003245 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0008806 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 1.0170 Expected 0.1560 Next 0.1448 All 1.0733 :INFO : Bounds 0.311D-01 0.200D+00 0.690D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 1.017 PRED 0.156 NEXT 0.145 :INFO : DMIXM and Projections 0.311D-01 0.145D+00 :DIRP : |BROYD|= 0.488D-04 |PRATT|= 0.165D-03 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.986D-04 |PRATT|= 0.116D-02 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4257811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213190 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.618 0.000 0.000 159.618 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.800 0.000 0.000 120.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.618 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.618000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.800000000 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 = 0.55087E+00 :EFG001: EFG = 0.97268 *10**21 V / m**2 V20 TOT/SRF= 0.84236 -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 -0.48634 0.00000 0.00000 -0.48634 0.00000 0.00000 0.00000 -0.48634 0.00000 0.00000 -0.48634 0.00000 0.00000 0.00000 0.97268 0.00000 0.00000 0.97268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.81448 *10**21 V / m**2 V20 TOT/SRF= -1.57139 -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 0.90724 0.00000 0.00000 0.90724 0.00000 0.00000 0.00000 0.90724 0.00000 0.00000 0.90724 0.00000 0.00000 0.00000 -1.81448 0.00000 0.00000 -1.81448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08033 *10**21 V / m**2 V20 TOT/SRF= 0.93559 -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 -0.54016 0.00000 0.00000 -0.54016 0.00000 0.00000 0.00000 -0.54016 0.00000 0.00000 -0.54016 0.00000 0.00000 0.00000 1.08033 0.00000 0.00000 1.08033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90243E-01 :EFG004: EFG = 3.52558 *10**21 V / m**2 V20 TOT/SRF= 3.05324 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76279 0.00000 0.00000 -1.76279 0.00000 0.00000 0.00000 -1.76279 0.00000 0.00000 -1.76279 0.00000 0.00000 0.00000 3.52558 0.00000 0.00000 3.52558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.505 0.000 0.000 741.505 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 882.594 0.000 0.000 882.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3572648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654886E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654886E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214351E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214351E-02 :DEN : DENSITY INTEGRALS = -19163.489424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83430 v5,v5c,v5x -1.05126 -0.29087 -0.76038 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96943 -0.63488 v5,v5c,v5x 0.33455 0.96943 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3469399 -3.3469399 -3.3428366 -3.3428366 -3.3377426 :EIG00006: -3.3368715 -1.9686519 -1.9684095 -1.9678639 -1.9678639 :EIG00011: -1.9678066 -1.9678066 -1.9676572 -1.9676372 -1.9668371 :EIG00016: -1.9667915 -1.7310587 -1.7143922 -0.7939258 -0.6958043 :EIG00021: -0.5448402 -0.5448402 -0.5184471 -0.5097829 -0.5097829 :EIG00026: -0.4253922 -0.2544508 -0.1729069 0.2470954 0.2824789 :EIG00031: 0.2865241 0.3042975 0.3042975 0.3376020 0.3376020 :EIG00036: 0.3432530 0.3927838 0.4131484 0.4131484 0.4140611 :EIG00041: 0.4140611 0.4899327 0.5281699 0.5291641 0.5558462 :EIG00046: 0.5558462 0.5706529 0.6800040 0.7543034 0.7543034 :EIG00051: 0.7581701 0.7835837 0.8347101 0.8349558 0.8365787 :EIG00056: 0.8484352 0.8484352 0.8574244 0.8574244 0.8592559 :EIG00061: 0.8625047 0.8671704 0.8671704 0.8745540 0.8830772 :EIG00066: 0.8830772 0.9005197 0.9363227 0.9634891 0.9931749 :EIG00071: 1.0110232 1.0595147 1.0801228 1.0870220 1.0870220 :EIG00076: 1.1078687 1.1078687 1.1831457 1.2509193 1.2509193 :EIG00081: 1.2674639 1.3574748 1.4378761 1.4617956 1.4617956 :EIG00086: 1.5265755 1.5313879 1.5703336 1.5763054 1.5763054 :EIG00091: 1.6789542 1.6789542 1.6922782 1.7608005 1.8687883 :EIG00096: 1.9084427 1.9084427 1.9482591 1.9676138 1.9676138 :EIG00101: 1.9687816 1.9911258 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369725 0.421881 2.00000000 :BAN00039: 39 0.378445 0.439629 2.00000000 :BAN00040: 40 0.401679 0.441340 2.00000000 :BAN00041: 41 0.414061 0.458483 2.00000000 :BAN00042: 42 0.440629 0.494326 2.00000000 :BAN00043: 43 0.451386 0.528173 2.00000000 :BAN00044: 44 0.460458 0.546784 1.98176625 :BAN00045: 45 0.494670 0.557396 1.93402305 :BAN00046: 46 0.496617 0.557396 1.90603341 :BAN00047: 47 0.514899 0.657814 0.09526860 :BAN00048: 48 0.518029 0.681931 0.08290237 :BAN00049: 49 0.593674 0.754303 0.00000000 :BAN00050: 50 0.594138 0.754303 0.00000000 :BAN00051: 51 0.743823 0.835694 0.00000000 :BAN00052: 52 0.783584 0.837005 0.00000000 :BAN00053: 53 0.822423 0.842374 0.00000000 Energy to separate low and high energystates: 0.16781 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04054 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63295 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4240 6.1888 0.0261 2.1186 4.3054 0.0000 1.2958 1.2688 1.1699 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3041 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3618 0.3958 6.1165 0.4815 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.801853 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.828141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604410.0175 0.0102 0.5404 1.0640 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.3914 1.5915 0.3957 0.0566 0.4682 0.0099 0.4774 :VZZ002: EFG INSIDE SPHERE 2 = -1.829407 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421480 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3258 0.3055 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210362 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499419 :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 0.1631 1.6796 3.3658 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7716 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3643 0.3260 0.1570 0.3540 :VZZ004: EFG INSIDE SPHERE 4 = 3.508911 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.820869154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242040094 Ry :2S 001: 2S -59.165962860 Ry :2PP001: 2P* -50.868188972 Ry :2P 001: 2P -49.950765452 Ry :3S 001: 3S -5.835984440 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.898 0.000 0.000 -581.898 :1S 002: 1S -860.072588758 Ry :2S 002: 2S -108.204967073 Ry :2PP002: 2P* -96.561527561 Ry :2P 002: 2P -93.874242467 Ry :3S 002: 3S -12.961827504 Ry :3PP002: 3P* -9.050786105 Ry :3P 002: 3P -8.681735343 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940443 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.783 0.000 0.000 -761.783 :1S 004: 1S -2844.675195536 Ry :2S 004: 2S -451.659394216 Ry :2PP004: 2P* -425.873696138 Ry :2P 004: 2P -395.508345511 Ry :3S 004: 3S -95.664244080 Ry :3PP004: 3P* -84.798284817 Ry :3P 004: 3P -78.879798683 Ry :3DD004: 3D* -59.857962281 Ry :3D 004: 3D -58.591803470 Ry :4S 004: 4S -18.370146126 Ry :4PP004: 4P* -14.373336563 Ry :4P 004: 4P -13.115574301 Ry :4DD004: 4D* -6.567155923 Ry :4D 004: 4D -6.349040888 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867382 0.000000 14883.107062 14888.974444 :RTO002: 2 39.249730 0.000000 34991.569287 35030.819017 :RTO003: 3 15.200923 0.000000 304.050028 319.250952 :RTO004: 4 321.202090 0.000000 350518.807829 350840.009919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4206951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0397328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8273803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4257811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213190 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001274 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003303 :DIS : CHARGE DISTANCE ( 0.0030631 for atom 1 spin 1) 0.0011199 :BIG check (qbig,qrms,qtot) 0.102D-02 0.114D-02 0.112D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.0003246 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0008815 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.0007 Expected 0.1448 Next 0.2986 All 1.0011 :INFO : Bounds 0.311D-01 0.200D+00 0.335D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 5.174 RED 1.001 PRED 0.145 NEXT 0.299 :INFO : DMIXM and Projections 0.311D-01 0.299D+00 :DIRP : |BROYD|= 0.471D-02 |PRATT|= 0.202D-03 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.149D-01 |PRATT|= 0.117D-02 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212280 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.476643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.607 0.000 0.000 159.607 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.811 0.000 0.000 120.811 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.607 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.811 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.607000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.811000000 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 = 0.55080E+00 :EFG001: EFG = 0.88112 *10**21 V / m**2 V20 TOT/SRF= 0.76307 -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 -0.44056 0.00000 0.00000 -0.44056 0.00000 0.00000 0.00000 -0.44056 0.00000 0.00000 -0.44056 0.00000 0.00000 0.00000 0.88112 0.00000 0.00000 0.88112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.80265 *10**21 V / m**2 V20 TOT/SRF= -1.56114 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90132 0.00000 0.00000 0.90132 0.00000 0.00000 0.00000 0.90132 0.00000 0.00000 0.90132 0.00000 0.00000 0.00000 -1.80265 0.00000 0.00000 -1.80265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63963E+00 :EFG003: EFG = 1.07068 *10**21 V / m**2 V20 TOT/SRF= 0.92723 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53534 0.00000 0.00000 -0.53534 0.00000 0.00000 0.00000 -0.53534 0.00000 0.00000 -0.53534 0.00000 0.00000 0.00000 1.07068 0.00000 0.00000 1.07068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90329E-01 :EFG004: EFG = 3.49133 *10**21 V / m**2 V20 TOT/SRF= 3.02358 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74566 0.00000 0.00000 -1.74566 0.00000 0.00000 0.00000 -1.74566 0.00000 0.00000 -1.74566 0.00000 0.00000 0.00000 3.49133 0.00000 0.00000 3.49133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.172 0.000 0.000 744.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.408 0.000 0.000 883.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654880E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212964E-02 :DEN : DENSITY INTEGRALS = -19163.481525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19854 -0.83433 v5,v5c,v5x -1.05158 -0.29126 -0.76032 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33458 0.96945 -0.63488 v5,v5c,v5x 0.33458 0.96945 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475343 -3.3475343 -3.3434307 -3.3434307 -3.3379139 :EIG00006: -3.3370426 -1.9686718 -1.9684294 -1.9678907 -1.9678907 :EIG00011: -1.9678334 -1.9678334 -1.9676781 -1.9676582 -1.9668656 :EIG00016: -1.9668199 -1.7309475 -1.7142792 -0.7938589 -0.6957498 :EIG00021: -0.5447368 -0.5447368 -0.5183562 -0.5096758 -0.5096758 :EIG00026: -0.4253205 -0.2544936 -0.1729425 0.2470705 0.2823936 :EIG00031: 0.2865941 0.3043540 0.3043540 0.3374653 0.3374653 :EIG00036: 0.3430482 0.3923091 0.4130262 0.4130262 0.4140821 :EIG00041: 0.4140821 0.4897594 0.5275821 0.5290225 0.5556368 :EIG00046: 0.5556368 0.5700710 0.6799810 0.7541914 0.7541914 :EIG00051: 0.7582035 0.7836806 0.8344519 0.8350827 0.8365905 :EIG00056: 0.8485780 0.8485780 0.8575527 0.8575527 0.8593890 :EIG00061: 0.8626084 0.8673012 0.8673012 0.8746674 0.8832205 :EIG00066: 0.8832205 0.9006021 0.9364099 0.9635455 0.9932623 :EIG00071: 1.0111079 1.0594974 1.0801498 1.0870156 1.0870156 :EIG00076: 1.1079154 1.1079154 1.1831536 1.2509303 1.2509303 :EIG00081: 1.2675171 1.3574305 1.4378422 1.4617888 1.4617888 :EIG00086: 1.5264671 1.5314362 1.5703410 1.5762625 1.5762625 :EIG00091: 1.6789743 1.6789743 1.6922120 1.7607954 1.8687888 :EIG00096: 1.9084529 1.9084529 1.9483031 1.9676024 1.9676024 :EIG00101: 1.9688075 1.9911088 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369565 0.421917 2.00000000 :BAN00039: 39 0.378334 0.439396 2.00000000 :BAN00040: 40 0.401713 0.441121 2.00000000 :BAN00041: 41 0.414082 0.458086 2.00000000 :BAN00042: 42 0.440377 0.494147 2.00000000 :BAN00043: 43 0.451200 0.527585 2.00000000 :BAN00044: 44 0.460386 0.546664 1.98164099 :BAN00045: 45 0.494258 0.557194 1.93414598 :BAN00046: 46 0.496300 0.557194 1.90564992 :BAN00047: 47 0.514529 0.657654 0.09546740 :BAN00048: 48 0.517709 0.681871 0.08309571 :BAN00049: 49 0.593270 0.754191 0.00000000 :BAN00050: 50 0.593737 0.754191 0.00000000 :BAN00051: 51 0.743724 0.835804 0.00000000 :BAN00052: 52 0.783681 0.837136 0.00000000 :BAN00053: 53 0.822520 0.842498 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1916 0.0261 2.1186 4.3054 0.0000 1.2955 1.2709 1.1711 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3077 0.3809 0.3617 0.3957 6.1192 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.927737 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5909 0.3956 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.819644 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 3.0150 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3055 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.212153 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3278 0.3641 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.507602 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829940286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1398825253 = 26.1711344424 sum_i Sigma_oo(i)*n(i)/2= 81.902289339 *n/2= 81.8959713397 :EORB -0.699132221852 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242625120 Ry :2S 001: 2S -59.166580135 Ry :2PP001: 2P* -50.868803933 Ry :2P 001: 2P -49.951380599 Ry :3S 001: 3S -5.836457094 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.885 0.000 0.000 -583.885 :1S 002: 1S -860.072653789 Ry :2S 002: 2S -108.205015647 Ry :2PP002: 2P* -96.561578940 Ry :2P 002: 2P -93.874293482 Ry :3S 002: 3S -12.961852203 Ry :3PP002: 3P* -9.050810963 Ry :3P 002: 3P -8.681759986 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544890701 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.618 0.000 0.000 -762.618 :1S 004: 1S -2844.675001858 Ry :2S 004: 2S -451.659206603 Ry :2PP004: 2P* -425.873507478 Ry :2P 004: 2P -395.508157245 Ry :3S 004: 3S -95.664064532 Ry :3PP004: 3P* -84.798104826 Ry :3P 004: 3P -78.879619209 Ry :3DD004: 3D* -59.857781713 Ry :3D 004: 3D -58.591623060 Ry :4S 004: 4S -18.369983931 Ry :4PP004: 4P* -14.373175647 Ry :4P 004: 4P -13.115414964 Ry :4DD004: 4D* -6.567000347 Ry :4D 004: 4D -6.348885876 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867923 0.000000 14883.109888 14888.977811 :RTO002: 2 39.250023 0.000000 34991.568377 35030.818399 :RTO003: 3 15.200987 0.000000 304.050013 319.251000 :RTO004: 4 321.197143 0.000000 350518.803922 350840.001065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4174824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214039 :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= 12.4263275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212280 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001320 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001411 :DIS : CHARGE DISTANCE ( 0.0007254 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.242D-03 0.288D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11114 DISTAN 0.0003616 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002456 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.8119 Expected 0.2986 Next 0.7673 All 0.3244 :INFO : Bounds 0.622D-01 0.200D+00 0.130D+00 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.584 RED 0.812 PRED 0.299 NEXT 0.767 :INFO : DMIXM and Projections 0.622D-01 0.767D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.399D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.754D-03 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.287 0.000 0.000 160.287 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.790 0.000 0.000 120.790 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.287 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.790 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.790000000 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 = 0.55075E+00 :EFG001: EFG = 0.87188 *10**21 V / m**2 V20 TOT/SRF= 0.75507 -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 -0.43594 0.00000 0.00000 -0.43594 0.00000 0.00000 0.00000 -0.43594 0.00000 0.00000 -0.43594 0.00000 0.00000 0.00000 0.87188 0.00000 0.00000 0.87188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.78743 *10**21 V / m**2 V20 TOT/SRF= -1.54796 -0.02147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89372 0.00000 0.00000 0.89372 0.00000 0.00000 0.00000 0.89372 0.00000 0.00000 0.89372 0.00000 0.00000 0.00000 -1.78743 0.00000 0.00000 -1.78743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.07362 *10**21 V / m**2 V20 TOT/SRF= 0.92978 -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 -0.53681 0.00000 0.00000 -0.53681 0.00000 0.00000 0.00000 -0.53681 0.00000 0.00000 -0.53681 0.00000 0.00000 0.00000 1.07362 0.00000 0.00000 1.07362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90354E-01 :EFG004: EFG = 3.50341 *10**21 V / m**2 V20 TOT/SRF= 3.03404 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75171 0.00000 0.00000 -1.75171 0.00000 0.00000 0.00000 -1.75171 0.00000 0.00000 -1.75171 0.00000 0.00000 0.00000 3.50341 0.00000 0.00000 3.50341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.889 0.000 0.000 743.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.051 0.000 0.000 882.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655430E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655430E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213175E-02 :DEN : DENSITY INTEGRALS = -19163.477035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63572 0.19860 -0.83432 v5,v5c,v5x -1.05165 -0.29130 -0.76036 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96946 -0.63488 v5,v5c,v5x 0.33457 0.96946 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476033 -3.3476033 -3.3434998 -3.3434998 -3.3379619 :EIG00006: -3.3370906 -1.9687122 -1.9684698 -1.9679357 -1.9679357 :EIG00011: -1.9678784 -1.9678784 -1.9677184 -1.9676985 -1.9669123 :EIG00016: -1.9668666 -1.7309227 -1.7142552 -0.7938210 -0.6957037 :EIG00021: -0.5447109 -0.5447109 -0.5183331 -0.5096512 -0.5096512 :EIG00026: -0.4252945 -0.2545212 -0.1729690 0.2470823 0.2823644 :EIG00031: 0.2866312 0.3043914 0.3043914 0.3374336 0.3374336 :EIG00036: 0.3430242 0.3922453 0.4129916 0.4129916 0.4141167 :EIG00041: 0.4141167 0.4897182 0.5275147 0.5289888 0.5555917 :EIG00046: 0.5555917 0.5700031 0.6799739 0.7541643 0.7541643 :EIG00051: 0.7582085 0.7836942 0.8344158 0.8351100 0.8365850 :EIG00056: 0.8485976 0.8485976 0.8575735 0.8575735 0.8594110 :EIG00061: 0.8626235 0.8673226 0.8673226 0.8746902 0.8832404 :EIG00066: 0.8832404 0.9006243 0.9364225 0.9635657 0.9932718 :EIG00071: 1.0111325 1.0594920 1.0801578 1.0870122 1.0870122 :EIG00076: 1.1079257 1.1079257 1.1831607 1.2509327 1.2509327 :EIG00081: 1.2675279 1.3574208 1.4378225 1.4617852 1.4617852 :EIG00086: 1.5264344 1.5314445 1.5703193 1.5762492 1.5762492 :EIG00091: 1.6789848 1.6789848 1.6921905 1.7607895 1.8687880 :EIG00096: 1.9084435 1.9084435 1.9483110 1.9676000 1.9676000 :EIG00101: 1.9688135 1.9911110 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369540 0.421951 2.00000000 :BAN00039: 39 0.378333 0.439352 2.00000000 :BAN00040: 40 0.401748 0.441075 2.00000000 :BAN00041: 41 0.414117 0.458028 2.00000000 :BAN00042: 42 0.440330 0.494105 2.00000000 :BAN00043: 43 0.451164 0.527517 2.00000000 :BAN00044: 44 0.460371 0.546636 1.98163306 :BAN00045: 45 0.494198 0.557151 1.93417788 :BAN00046: 46 0.496249 0.557151 1.90562719 :BAN00047: 47 0.514481 0.657625 0.09547142 :BAN00048: 48 0.517659 0.681859 0.08309045 :BAN00049: 49 0.593214 0.754164 0.00000000 :BAN00050: 50 0.593681 0.754164 0.00000000 :BAN00051: 51 0.743699 0.835825 0.00000000 :BAN00052: 52 0.783694 0.837160 0.00000000 :BAN00053: 53 0.822535 0.842521 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04027 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3053 0.0000 1.2952 1.2703 1.1721 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1201 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.944471 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0175 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.822309 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211533 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 0.1629 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.495980 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.833470461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242784412 Ry :2S 001: 2S -59.166686356 Ry :2PP001: 2P* -50.868916998 Ry :2P 001: 2P -49.951493056 Ry :3S 001: 3S -5.836519567 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.597 0.000 0.000 -583.597 :1S 002: 1S -860.072700472 Ry :2S 002: 2S -108.205062354 Ry :2PP002: 2P* -96.561625581 Ry :2P 002: 2P -93.874340129 Ry :3S 002: 3S -12.961897048 Ry :3PP002: 3P* -9.050855582 Ry :3P 002: 3P -8.681804479 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544834976 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.407 0.000 0.000 -761.407 :1S 004: 1S -2844.674998012 Ry :2S 004: 2S -451.659199681 Ry :2PP004: 2P* -425.873501160 Ry :2P 004: 2P -395.508150708 Ry :3S 004: 3S -95.664052343 Ry :3PP004: 3P* -84.798092911 Ry :3P 004: 3P -78.879607000 Ry :3DD004: 3D* -59.857770241 Ry :3D 004: 3D -58.591611488 Ry :4S 004: 4S -18.369964912 Ry :4PP004: 4P* -14.373156417 Ry :4P 004: 4P -13.115395408 Ry :4DD004: 4D* -6.566980218 Ry :4D 004: 4D -6.348865643 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867711 0.000000 14883.111048 14888.978759 :RTO002: 2 39.249827 0.000000 34991.568456 35030.818283 :RTO003: 3 15.200885 0.000000 304.050013 319.250898 :RTO004: 4 321.197136 0.000000 350518.805467 350840.002603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001288 :DIS : CHARGE DISTANCE ( 0.0009204 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.307D-03 0.332D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11119 DISTAN 0.0003656 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002420 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9984 Expected 0.7673 Next 0.7552 All 0.9918 :INFO : Bounds 0.627D-01 0.200D+00 0.132D+00 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 4.150 RED 0.998 PRED 0.767 NEXT 0.755 :INFO : DMIXM and Projections 0.627D-01 0.755D+00 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.369D-03 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.612D-03 |PRATT|= 0.735D-03 ANGLE= 82.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4264352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.292 0.000 0.000 160.292 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.644 0.000 0.000 120.644 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.292 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.292000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.644000000 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 = 0.55076E+00 :EFG001: EFG = 0.87220 *10**21 V / m**2 V20 TOT/SRF= 0.75535 -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 -0.43610 0.00000 0.00000 -0.43610 0.00000 0.00000 0.00000 -0.43610 0.00000 0.00000 -0.43610 0.00000 0.00000 0.00000 0.87220 0.00000 0.00000 0.87220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.79169 *10**21 V / m**2 V20 TOT/SRF= -1.55165 -0.02148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89585 0.00000 0.00000 0.89585 0.00000 0.00000 0.00000 0.89585 0.00000 0.00000 0.89585 0.00000 0.00000 0.00000 -1.79169 0.00000 0.00000 -1.79169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63967E+00 :EFG003: EFG = 1.07358 *10**21 V / m**2 V20 TOT/SRF= 0.92974 -0.09367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53679 0.00000 0.00000 -0.53679 0.00000 0.00000 0.00000 -0.53679 0.00000 0.00000 -0.53679 0.00000 0.00000 0.00000 1.07358 0.00000 0.00000 1.07358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90352E-01 :EFG004: EFG = 3.50227 *10**21 V / m**2 V20 TOT/SRF= 3.03306 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75114 0.00000 0.00000 -1.75114 0.00000 0.00000 0.00000 -1.75114 0.00000 0.00000 -1.75114 0.00000 0.00000 0.00000 3.50227 0.00000 0.00000 3.50227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.088 0.000 0.000 744.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.553 0.000 0.000 881.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655356E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213248E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213248E-02 :DEN : DENSITY INTEGRALS = -19163.474179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63571 0.19861 -0.83432 v5,v5c,v5x -1.05165 -0.29130 -0.76035 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96945 -0.63488 v5,v5c,v5x 0.33457 0.96945 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476080 -3.3476080 -3.3435045 -3.3435045 -3.3379624 :EIG00006: -3.3370911 -1.9687359 -1.9684935 -1.9679580 -1.9679580 :EIG00011: -1.9679007 -1.9679007 -1.9677421 -1.9677222 -1.9669340 :EIG00016: -1.9668883 -1.7309284 -1.7142613 -0.7938185 -0.6956984 :EIG00021: -0.5447157 -0.5447157 -0.5183360 -0.5096568 -0.5096568 :EIG00026: -0.4252953 -0.2545277 -0.1729783 0.2470828 0.2823611 :EIG00031: 0.2866339 0.3043943 0.3043943 0.3374316 0.3374316 :EIG00036: 0.3430239 0.3922425 0.4129877 0.4129877 0.4141206 :EIG00041: 0.4141206 0.4897184 0.5275114 0.5289877 0.5555906 :EIG00046: 0.5555906 0.5699988 0.6799710 0.7541586 0.7541586 :EIG00051: 0.7582033 0.7836878 0.8344121 0.8351030 0.8365820 :EIG00056: 0.8485876 0.8485876 0.8575647 0.8575647 0.8594011 :EIG00061: 0.8626157 0.8673135 0.8673135 0.8746823 0.8832301 :EIG00066: 0.8832301 0.9006197 0.9364157 0.9635629 0.9932673 :EIG00071: 1.0111287 1.0594909 1.0801572 1.0870101 1.0870101 :EIG00076: 1.1079236 1.1079236 1.1831606 1.2509296 1.2509296 :EIG00081: 1.2675268 1.3574189 1.4378191 1.4617820 1.4617820 :EIG00086: 1.5264306 1.5314422 1.5703161 1.5762494 1.5762494 :EIG00091: 1.6789828 1.6789828 1.6921900 1.7607869 1.8687889 :EIG00096: 1.9084420 1.9084420 1.9483085 1.9675978 1.9675978 :EIG00101: 1.9688118 1.9911095 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369537 0.421954 2.00000000 :BAN00039: 39 0.378333 0.439351 2.00000000 :BAN00040: 40 0.401752 0.441076 2.00000000 :BAN00041: 41 0.414121 0.458026 2.00000000 :BAN00042: 42 0.440330 0.494105 2.00000000 :BAN00043: 43 0.451162 0.527514 2.00000000 :BAN00044: 44 0.460368 0.546634 1.98163140 :BAN00045: 45 0.494196 0.557150 1.93417529 :BAN00046: 46 0.496248 0.557150 1.90562332 :BAN00047: 47 0.514478 0.657621 0.09547482 :BAN00048: 48 0.517657 0.681856 0.08309517 :BAN00049: 49 0.593211 0.754159 0.00000000 :BAN00050: 50 0.593678 0.754159 0.00000000 :BAN00051: 51 0.743693 0.835817 0.00000000 :BAN00052: 52 0.783688 0.837152 0.00000000 :BAN00053: 53 0.822527 0.842513 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04027 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1185 4.3053 0.0000 1.2952 1.2703 1.1721 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1201 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.945625 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0175 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.822141 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211599 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 0.1629 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.495635 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834069776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242795869 Ry :2S 001: 2S -59.166700001 Ry :2PP001: 2P* -50.868930596 Ry :2P 001: 2P -49.951506654 Ry :3S 001: 3S -5.836523557 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.732 0.000 0.000 -583.732 :1S 002: 1S -860.072727923 Ry :2S 002: 2S -108.205087881 Ry :2PP002: 2P* -96.561651364 Ry :2P 002: 2P -93.874365877 Ry :3S 002: 3S -12.961920513 Ry :3PP002: 3P* -9.050878965 Ry :3P 002: 3P -8.681827799 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544827521 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.973 0.000 0.000 -760.973 :1S 004: 1S -2844.675007911 Ry :2S 004: 2S -451.659210796 Ry :2PP004: 2P* -425.873512017 Ry :2P 004: 2P -395.508161655 Ry :3S 004: 3S -95.664065346 Ry :3PP004: 3P* -84.798105828 Ry :3P 004: 3P -78.879619983 Ry :3DD004: 3D* -59.857783012 Ry :3D 004: 3D -58.591624288 Ry :4S 004: 4S -18.369977385 Ry :4PP004: 4P* -14.373168724 Ry :4P 004: 4P -13.115407537 Ry :4DD004: 4D* -6.566991873 Ry :4D 004: 4D -6.348877231 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867629 0.000000 14883.111244 14888.978873 :RTO002: 2 39.250175 0.000000 34991.568642 35030.818817 :RTO003: 3 15.200866 0.000000 304.050013 319.250879 :RTO004: 4 321.197610 0.000000 350518.805481 350840.003091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4264352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001195 :DIS : CHARGE DISTANCE ( 0.0008738 for atom 1 spin 1) 0.0002993 :BIG check (qbig,qrms,qtot) 0.291D-03 0.317D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11106 DISTAN 0.0003547 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002400 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.9810 Expected 0.7552 Next 0.7731 All 0.9870 :INFO : Bounds 0.635D-01 0.200D+00 0.129D+00 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.981 PRED 0.755 NEXT 0.773 :INFO : DMIXM and Projections 0.635D-01 0.773D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.332D-03 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.668D-03 |PRATT|= 0.720D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4262837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212880 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.356 0.000 0.000 160.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.580 0.000 0.000 120.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.580000000 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 = 0.55074E+00 :EFG001: EFG = 0.87439 *10**21 V / m**2 V20 TOT/SRF= 0.75724 -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 -0.43719 0.00000 0.00000 -0.43719 0.00000 0.00000 0.00000 -0.43719 0.00000 0.00000 -0.43719 0.00000 0.00000 0.00000 0.87439 0.00000 0.00000 0.87439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.79328 *10**21 V / m**2 V20 TOT/SRF= -1.55302 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89664 0.00000 0.00000 0.89664 0.00000 0.00000 0.00000 0.89664 0.00000 0.00000 0.89664 0.00000 0.00000 0.00000 -1.79328 0.00000 0.00000 -1.79328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63970E+00 :EFG003: EFG = 1.07290 *10**21 V / m**2 V20 TOT/SRF= 0.92916 -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 -0.53645 0.00000 0.00000 -0.53645 0.00000 0.00000 0.00000 -0.53645 0.00000 0.00000 -0.53645 0.00000 0.00000 0.00000 1.07290 0.00000 0.00000 1.07290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90363E-01 :EFG004: EFG = 3.50145 *10**21 V / m**2 V20 TOT/SRF= 3.03235 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75073 0.00000 0.00000 -1.75073 0.00000 0.00000 0.00000 -1.75073 0.00000 0.00000 -1.75073 0.00000 0.00000 0.00000 3.50145 0.00000 0.00000 3.50145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.349 0.000 0.000 744.349 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 880.928 0.000 0.000 880.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035403E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213177E-02 :DEN : DENSITY INTEGRALS = -19163.478155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19863 -0.29131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19863 -0.83432 v5,v5c,v5x -1.05166 -0.29131 -0.76035 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96945 -0.63488 v5,v5c,v5x 0.33457 0.96945 -0.63488 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476094 -3.3476094 -3.3435059 -3.3435059 -3.3379706 :EIG00006: -3.3370992 -1.9687408 -1.9684984 -1.9679619 -1.9679619 :EIG00011: -1.9679046 -1.9679046 -1.9677470 -1.9677271 -1.9669376 :EIG00016: -1.9668920 -1.7309083 -1.7142417 -0.7937885 -0.6956603 :EIG00021: -0.5446957 -0.5446957 -0.5183223 -0.5096377 -0.5096377 :EIG00026: -0.4252768 -0.2545375 -0.1729883 0.2471002 0.2823534 :EIG00031: 0.2866655 0.3044233 0.3044233 0.3374247 0.3374247 :EIG00036: 0.3430265 0.3922371 0.4129778 0.4129778 0.4141512 :EIG00041: 0.4141512 0.4897089 0.5275078 0.5289810 0.5555817 :EIG00046: 0.5555817 0.5699967 0.6799738 0.7541534 0.7541534 :EIG00051: 0.7582088 0.7837000 0.8344060 0.8351314 0.8365803 :EIG00056: 0.8486162 0.8486162 0.8575877 0.8575877 0.8594249 :EIG00061: 0.8626319 0.8673381 0.8673381 0.8747067 0.8832599 :EIG00066: 0.8832599 0.9006337 0.9364357 0.9635766 0.9932805 :EIG00071: 1.0111456 1.0594919 1.0801664 1.0870136 1.0870136 :EIG00076: 1.1079323 1.1079323 1.1831689 1.2509351 1.2509351 :EIG00081: 1.2675360 1.3574174 1.4378158 1.4617849 1.4617849 :EIG00086: 1.5264216 1.5314480 1.5703044 1.5762452 1.5762452 :EIG00091: 1.6789942 1.6789942 1.6921776 1.7607863 1.8687866 :EIG00096: 1.9084378 1.9084378 1.9483129 1.9676004 1.9676004 :EIG00101: 1.9688151 1.9911222 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369537 0.421986 2.00000000 :BAN00039: 39 0.378347 0.439343 2.00000000 :BAN00040: 40 0.401783 0.441065 2.00000000 :BAN00041: 41 0.414151 0.458020 2.00000000 :BAN00042: 42 0.440322 0.494096 2.00000000 :BAN00043: 43 0.451158 0.527510 2.00000000 :BAN00044: 44 0.460370 0.546630 1.98163089 :BAN00045: 45 0.494190 0.557142 1.93418105 :BAN00046: 46 0.496242 0.557142 1.90562314 :BAN00047: 47 0.514473 0.657618 0.09547450 :BAN00048: 48 0.517651 0.681858 0.08309041 :BAN00049: 49 0.593206 0.754153 0.00000000 :BAN00050: 50 0.593673 0.754153 0.00000000 :BAN00051: 51 0.743689 0.835841 0.00000000 :BAN00052: 52 0.783700 0.837180 0.00000000 :BAN00053: 53 0.822545 0.842540 0.00000000 Energy to separate low and high energystates: 0.16769 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04026 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 47.146889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.835413.124032.4776 0.6608 4.1086 9.0153 0.0000 2.153011.260215.1168 3.9477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2373 6.0622 -3.3046 0.0724 -0.2228 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: 0.7482 0.3936 7.0618 0.3645 32.4052 0.3930 0.6547 0.3661 :VZZ001: EFG INSIDE SPHERE 1 = 739.551799 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 25.884021 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.049811.534712.1814 0.1007 3.2266 8.3081 0.0000 2.1382 2.2051 2.1238 5.7144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.9370 0.3718 11.5218 0.3696 2.2206 0.3683 0.1004 0.3878 :VZZ002: EFG INSIDE SPHERE 2 = 57.588001 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 25.721810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.411022.3576 0.7469 0.1655 6.729815.6278 0.0000 0.3434 0.1094 0.0981 0.1960 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5860 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.5539 0.3967 22.1870 0.3506 0.7170 0.3961 0.1566 0.3838 :VZZ003: EFG INSIDE SPHERE 3 = 109.017941 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 49.983601 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.4235 6.043415.776325.6839 1.8829 4.1605 0.0000 7.5498 4.2654 1.5064 2.4547 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5224 0.0198 -0.5693 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.5714 0.3857 1.2719 0.3574 15.7565 0.3777 25.6778 0.3903 :VZZ004: EFG INSIDE SPHERE 4 = -0.032248 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.087041 :SUM : SUM OF EIGENVALUES = -81.833616697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242806778 Ry :2S 001: 2S -59.166703663 Ry :2PP001: 2P* -50.868935101 Ry :2P 001: 2P -49.951511086 Ry :3S 001: 3S -5.836526456 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.881 0.000 0.000 -583.881 :1S 002: 1S -860.072730919 Ry :2S 002: 2S -108.205091616 Ry :2PP002: 2P* -96.561655038 Ry :2P 002: 2P -93.874369560 Ry :3S 002: 3S -12.961924327 Ry :3PP002: 3P* -9.050882832 Ry :3P 002: 3P -8.681831689 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544766800 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 760.464 0.000 0.000 -760.464 :1S 004: 1S -2844.674965025 Ry :2S 004: 2S -451.659168350 Ry :2PP004: 2P* -425.873469481 Ry :2P 004: 2P -395.508119153 Ry :3S 004: 3S -95.664024304 Ry :3PP004: 3P* -84.798064698 Ry :3P 004: 3P -78.879578987 Ry :3DD004: 3D* -59.857741737 Ry :3D 004: 3D -58.591583050 Ry :4S 004: 4S -18.369942520 Ry :4PP004: 4P* -14.373134282 Ry :4P 004: 4P -13.115373630 Ry :4DD004: 4D* -6.566959160 Ry :4D 004: 4D -6.348844706 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 13.149783 0.000000 14883.111266 14896.261049 :RTO002: 2 81.236913 0.000000 34991.568600 35072.805513 :RTO003: 3 22.429536 0.000000 304.049989 326.479525 :RTO004: 4 469.183011 0.000000 350518.804573 350987.987584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 134.2792300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 59.1460447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 43.8832600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 27.7218098 :NTO004: TOTAL CHARGE IN SPHERE 4 = 95.9810898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 587.74364 0.42195 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4262837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212880 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 24.3286938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 12.0281984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 14.4472965 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 29.7235336 :DIS : CHARGE DISTANCE (29.7235336 for atom 4 spin 1) 20.1319306 :BIG check (qbig,qrms,qtot) 0.991D+01 0.151D+02 0.201D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11114 DISTAN 8.0152056 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 8.9043601 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction ******** Expected 0.7731 Next 0.0001 All ******** :INFO : Bounds 0.318D-01 0.200D+00 0.100D+03 0.318D-01 :DIRM : MEMORY 8/8 RESCALE 3.660 RED ******** PRED 0.773 NEXT 0.000 :INFO : DMIXM and Projections 0.318D-01 0.870D-04 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.361D+01 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.917D-02 |PRATT|= 0.124D+02 ANGLE= 76.6 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213757 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.468 0.000 0.000 160.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.464 0.000 0.000 120.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.464000000 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 = 0.55079E+00 :EFG001: EFG = 0.92725 *10**21 V / m**2 V20 TOT/SRF= 0.80302 -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 -0.46362 0.00000 0.00000 -0.46362 0.00000 0.00000 0.00000 -0.46362 0.00000 0.00000 -0.46362 0.00000 0.00000 0.00000 0.92725 0.00000 0.00000 0.92725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.79646 *10**21 V / m**2 V20 TOT/SRF= -1.55578 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89823 0.00000 0.00000 0.89823 0.00000 0.00000 0.00000 0.89823 0.00000 0.00000 0.89823 0.00000 0.00000 0.00000 -1.79646 0.00000 0.00000 -1.79646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08010 *10**21 V / m**2 V20 TOT/SRF= 0.93539 -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 -0.54005 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 1.08010 0.00000 0.00000 1.08010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90291E-01 :EFG004: EFG = 3.52237 *10**21 V / m**2 V20 TOT/SRF= 3.05046 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76119 0.00000 0.00000 -1.76119 0.00000 0.00000 0.00000 -1.76119 0.00000 0.00000 -1.76119 0.00000 0.00000 0.00000 3.52237 0.00000 0.00000 3.52237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.677 0.000 0.000 741.677 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 882.403 0.000 0.000 882.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3571294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655507E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655507E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214196E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214196E-02 :DEN : DENSITY INTEGRALS = -19163.492418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19861 -0.29103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19861 -0.83429 v5,v5c,v5x -1.05142 -0.29103 -0.76039 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96941 -0.63487 v5,v5c,v5x 0.33454 0.96941 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472226 -3.3472226 -3.3431179 -3.3431179 -3.3378401 :EIG00006: -3.3369687 -1.9686753 -1.9684329 -1.9678949 -1.9678949 :EIG00011: -1.9678376 -1.9678376 -1.9676809 -1.9676609 -1.9668706 :EIG00016: -1.9668249 -1.7309666 -1.7142993 -0.7938477 -0.6957225 :EIG00021: -0.5447596 -0.5447596 -0.5183730 -0.5097006 -0.5097006 :EIG00026: -0.4253232 -0.2544886 -0.1729430 0.2471009 0.2824145 :EIG00031: 0.2865960 0.3043671 0.3043671 0.3375245 0.3375245 :EIG00036: 0.3431552 0.3925471 0.4130731 0.4130731 0.4141178 :EIG00041: 0.4141178 0.4898333 0.5278889 0.5290798 0.5557283 :EIG00046: 0.5557283 0.5703735 0.6799886 0.7542390 0.7542390 :EIG00051: 0.7581986 0.7836570 0.8345808 0.8350731 0.8365816 :EIG00056: 0.8485553 0.8485553 0.8575400 0.8575400 0.8593750 :EIG00061: 0.8625990 0.8672920 0.8672920 0.8746655 0.8832018 :EIG00066: 0.8832018 0.9005782 0.9364079 0.9635387 0.9932430 :EIG00071: 1.0110862 1.0595068 1.0801441 1.0870187 1.0870187 :EIG00076: 1.1079053 1.1079053 1.1831520 1.2509312 1.2509312 :EIG00081: 1.2675020 1.3574491 1.4378383 1.4617889 1.4617889 :EIG00086: 1.5265044 1.5314081 1.5703141 1.5762745 1.5762745 :EIG00091: 1.6789731 1.6789731 1.6922319 1.7607918 1.8687847 :EIG00096: 1.9084365 1.9084365 1.9482833 1.9676024 1.9676024 :EIG00101: 1.9687968 1.9911271 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421943 2.00000000 :BAN00039: 39 0.378408 0.439502 2.00000000 :BAN00040: 40 0.401740 0.441217 2.00000000 :BAN00041: 41 0.414118 0.458283 2.00000000 :BAN00042: 42 0.440493 0.494224 2.00000000 :BAN00043: 43 0.451284 0.527892 2.00000000 :BAN00044: 44 0.460416 0.546714 1.98171008 :BAN00045: 45 0.494443 0.557283 1.93408956 :BAN00046: 46 0.496454 0.557283 1.90586913 :BAN00047: 47 0.514714 0.657727 0.09535153 :BAN00048: 48 0.517865 0.681897 0.08297970 :BAN00049: 49 0.593474 0.754239 0.00000000 :BAN00050: 50 0.593939 0.754239 0.00000000 :BAN00051: 51 0.743766 0.835795 0.00000000 :BAN00052: 52 0.783657 0.837121 0.00000000 :BAN00053: 53 0.822509 0.842487 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 62.883712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 8.8720 9.575743.9658 0.3973 4.5710 5.0047 0.0000 5.982614.762912.370510.8498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 8.7847 0.3676 3.5134 0.3680 43.8934 0.3851 0.3912 0.3704 :VZZ001: EFG INSIDE SPHERE 1 = 290.750420 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 22.334327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.6669 6.281813.2715 0.0934 1.1538 5.1280 0.0000 2.0290 2.2003 4.4657 4.5765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 1.5540 0.3672 6.2690 0.3754 3.3106 0.3677 0.0931 0.3844 :VZZ002: EFG INSIDE SPHERE 2 = 327.988182 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 22.830036 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.685219.2576 0.5153 0.3119 6.385112.8726 0.0000 0.0915 0.0802 0.0430 0.3006 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.8281 0.3936 19.0870 0.3514 0.4855 0.3859 0.3030 0.3702 :VZZ003: EFG INSIDE SPHERE 3 = 80.588040 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 52.711109 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.5651 6.262715.731328.0982 2.1643 4.0984 0.0000 3.5001 3.4145 4.0050 4.8117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.7130 0.3739 1.4912 0.3573 15.7115 0.3686 28.0921 0.4166 :VZZ004: EFG INSIDE SPHERE 4 = 1.013827 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 110.473975 :SUM : SUM OF EIGENVALUES = -81.826561811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242407366 Ry :2S 001: 2S -59.166288678 Ry :2PP001: 2P* -50.868520820 Ry :2P 001: 2P -49.951096757 Ry :3S 001: 3S -5.836213616 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.028 0.000 0.000 -582.028 :1S 002: 1S -860.072630669 Ry :2S 002: 2S -108.205005301 Ry :2PP002: 2P* -96.561566511 Ry :2P 002: 2P -93.874281323 Ry :3S 002: 3S -12.961856058 Ry :3PP002: 3P* -9.050814651 Ry :3P 002: 3P -8.681763754 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544808451 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.658 0.000 0.000 -761.658 :1S 004: 1S -2844.675027390 Ry :2S 004: 2S -451.659223640 Ry :2PP004: 2P* -425.873526069 Ry :2P 004: 2P -395.508175266 Ry :3S 004: 3S -95.664071423 Ry :3PP004: 3P* -84.798112196 Ry :3P 004: 3P -78.879626187 Ry :3DD004: 3D* -59.857789747 Ry :3D 004: 3D -58.591630943 Ry :4S 004: 4S -18.369989650 Ry :4PP004: 4P* -14.373181667 Ry :4P 004: 4P -13.115421283 Ry :4DD004: 4D* -6.567007495 Ry :4D 004: 4D -6.348893142 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 153.581922 0.000000 14883.109260 15036.691182 :RTO002: 2 111.786774 0.000000 34991.568954 35103.355729 :RTO003: 3 26.153890 0.000000 304.049982 330.203873 :RTO004: 4 509.200251 0.000000 350518.806001 351028.006252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 126.9553581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 74.8828678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 40.3335659 :NTO003: TOTAL CHARGE IN SPHERE 3 = 24.8300360 :NTO004: TOTAL CHARGE IN SPHERE 4 = 98.7085984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 604.46549 0.41028 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213757 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 34.7888003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 8.6377237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 12.3019587 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 31.5503682 :DIS : CHARGE DISTANCE (34.7888003 for atom 1 spin 1) 21.8197127 :BIG check (qbig,qrms,qtot) 0.116D+02 0.174D+02 0.218D+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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10948 DISTAN 9.5409187 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 10.3966372 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 1.1790 Expected 0.0001 Next 0.0001 All 1.1694 :INFO : Bounds 0.272D-01 0.200D+00 0.100D+03 0.272D-01 :DIRM : MEMORY 8/8 RESCALE 3.526 RED 1.179 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.272D-01 0.988D-04 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.354D+01 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.124D+02 ANGLE= 88.2 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213796 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.649 0.000 0.000 159.649 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.745 0.000 0.000 120.745 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 0.000 159.649 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.745 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 159.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.745000000 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 = 0.55078E+00 :EFG001: EFG = 0.92452 *10**21 V / m**2 V20 TOT/SRF= 0.80066 -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 -0.46226 0.00000 0.00000 -0.46226 0.00000 0.00000 0.00000 -0.46226 0.00000 0.00000 -0.46226 0.00000 0.00000 0.00000 0.92452 0.00000 0.00000 0.92452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.79955 *10**21 V / m**2 V20 TOT/SRF= -1.55846 -0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89978 0.00000 0.00000 0.89978 0.00000 0.00000 0.00000 0.89978 0.00000 0.00000 0.89978 0.00000 0.00000 0.00000 -1.79955 0.00000 0.00000 -1.79955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -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 -0.53937 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 = 0.90302E-01 :EFG004: EFG = 3.51791 *10**21 V / m**2 V20 TOT/SRF= 3.04660 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75896 0.00000 0.00000 -1.75896 0.00000 0.00000 0.00000 -1.75896 0.00000 0.00000 -1.75896 0.00000 0.00000 0.00000 3.51791 0.00000 0.00000 3.51791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.167 0.000 0.000 742.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 881.808 0.000 0.000 881.808 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3570383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655467E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655467E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214155E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214155E-02 :DEN : DENSITY INTEGRALS = -19163.496463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19862 -0.29106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19862 -0.83429 v5,v5c,v5x -1.05143 -0.29106 -0.76037 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96941 -0.63487 v5,v5c,v5x 0.33454 0.96941 -0.63487 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472465 -3.3472465 -3.3431419 -3.3431419 -3.3378413 :EIG00006: -3.3369698 -1.9686854 -1.9684431 -1.9679041 -1.9679041 :EIG00011: -1.9678468 -1.9678468 -1.9676912 -1.9676713 -1.9668794 :EIG00016: -1.9668338 -1.7309444 -1.7142771 -0.7938276 -0.6957005 :EIG00021: -0.5447398 -0.5447398 -0.5183558 -0.5096809 -0.5096809 :EIG00026: -0.4253063 -0.2544983 -0.1729542 0.2471082 0.2824055 :EIG00031: 0.2866157 0.3043852 0.3043852 0.3375169 0.3375169 :EIG00036: 0.3431475 0.3925247 0.4130629 0.4130629 0.4141351 :EIG00041: 0.4141351 0.4898273 0.5278623 0.5290743 0.5557186 :EIG00046: 0.5557186 0.5703486 0.6799882 0.7542322 0.7542322 :EIG00051: 0.7582062 0.7836729 0.8345667 0.8351036 0.8365821 :EIG00056: 0.8485868 0.8485868 0.8575683 0.8575683 0.8594036 :EIG00061: 0.8626216 0.8673223 0.8673223 0.8746937 0.8832347 :EIG00066: 0.8832347 0.9005915 0.9364313 0.9635514 0.9932597 :EIG00071: 1.0111017 1.0595085 1.0801505 1.0870210 1.0870210 :EIG00076: 1.1079145 1.1079145 1.1831569 1.2509349 1.2509349 :EIG00081: 1.2675111 1.3574465 1.4378329 1.4617898 1.4617898 :EIG00086: 1.5264960 1.5314136 1.5703084 1.5762721 1.5762721 :EIG00091: 1.6789793 1.6789793 1.6922233 1.7607919 1.8687844 :EIG00096: 1.9084362 1.9084362 1.9482888 1.9676020 1.9676020 :EIG00101: 1.9688007 1.9911362 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369633 0.421962 2.00000000 :BAN00039: 39 0.378410 0.439492 2.00000000 :BAN00040: 40 0.401758 0.441206 2.00000000 :BAN00041: 41 0.414135 0.458265 2.00000000 :BAN00042: 42 0.440482 0.494219 2.00000000 :BAN00043: 43 0.451276 0.527865 2.00000000 :BAN00044: 44 0.460412 0.546709 1.98170173 :BAN00045: 45 0.494422 0.557274 1.93409171 :BAN00046: 46 0.496441 0.557274 1.90584611 :BAN00047: 47 0.514695 0.657719 0.09536462 :BAN00048: 48 0.517851 0.681895 0.08299582 :BAN00049: 49 0.593457 0.754232 0.00000000 :BAN00050: 50 0.593922 0.754232 0.00000000 :BAN00051: 51 0.743761 0.835822 0.00000000 :BAN00052: 52 0.783673 0.837151 0.00000000 :BAN00053: 53 0.822530 0.842516 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1908 0.0261 2.1185 4.3053 0.0000 1.2954 1.2691 1.1714 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3810 0.3616 0.3958 6.1184 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.874376 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0175 0.0102 0.5402 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5910 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.829653 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421256 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8571 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3055 0.0153 0.3525 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210899 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499117 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0956 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.495899 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826662470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242399660 Ry :2S 001: 2S -59.166296382 Ry :2PP001: 2P* -50.868526517 Ry :2P 001: 2P -49.951102632 Ry :3S 001: 3S -5.836230276 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.376 0.000 0.000 -582.376 :1S 002: 1S -860.072638798 Ry :2S 002: 2S -108.205012931 Ry :2PP002: 2P* -96.561574187 Ry :2P 002: 2P -93.874288993 Ry :3S 002: 3S -12.961865273 Ry :3PP002: 3P* -9.050823938 Ry :3P 002: 3P -8.681773104 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544778241 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.162 0.000 0.000 -761.162 :1S 004: 1S -2844.674968345 Ry :2S 004: 2S -451.659167051 Ry :2PP004: 2P* -425.873468970 Ry :2P 004: 2P -395.508118349 Ry :3S 004: 3S -95.664019784 Ry :3PP004: 3P* -84.798060291 Ry :3P 004: 3P -78.879574599 Ry :3DD004: 3D* -59.857737401 Ry :3D 004: 3D -58.591578700 Ry :4S 004: 4S -18.369947894 Ry :4PP004: 4P* -14.373140447 Ry :4P 004: 4P -13.115380774 Ry :4DD004: 4D* -6.566968513 Ry :4D 004: 4D -6.348854405 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867398 0.000000 14883.108983 14888.976380 :RTO002: 2 39.249328 0.000000 34991.568790 35030.818117 :RTO003: 3 15.200653 0.000000 304.049974 319.250628 :RTO004: 4 321.196592 0.000000 350518.804447 350840.001039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4192412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8268489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212558 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213796 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001342 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001530 :DIS : CHARGE DISTANCE ( 0.0021741 for atom 1 spin 1) 0.0007174 :BIG check (qbig,qrms,qtot) 0.725D-03 0.785D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10963 DISTAN 0.0003181 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0006623 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.0001 Expected 0.0001 Next 0.2551 All 0.0001 :INFO : Bounds 0.543D-01 0.200D+00 0.392D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.512 RED 0.000 PRED 0.000 NEXT 0.255 :INFO : DMIXM and Projections 0.543D-01 0.255D+00 :DIRP : |BROYD|= 0.207D-02 |PRATT|= 0.235D-03 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.861D-02 |PRATT|= 0.153D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4270959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262735 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211838 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.791 0.000 0.000 159.791 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.646 0.000 0.000 120.646 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.791 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.646 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.791000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.646000000 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 = 0.55080E+00 :EFG001: EFG = 0.87254 *10**21 V / m**2 V20 TOT/SRF= 0.75564 -0.03458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43627 0.00000 0.00000 -0.43627 0.00000 0.00000 0.00000 -0.43627 0.00000 0.00000 -0.43627 0.00000 0.00000 0.00000 0.87254 0.00000 0.00000 0.87254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.79776 *10**21 V / m**2 V20 TOT/SRF= -1.55691 -0.02150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89888 0.00000 0.00000 0.89888 0.00000 0.00000 0.00000 0.89888 0.00000 0.00000 0.89888 0.00000 0.00000 0.00000 -1.79776 0.00000 0.00000 -1.79776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63965E+00 :EFG003: EFG = 1.07209 *10**21 V / m**2 V20 TOT/SRF= 0.92845 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53604 0.00000 0.00000 -0.53604 0.00000 0.00000 0.00000 -0.53604 0.00000 0.00000 -0.53604 0.00000 0.00000 0.00000 1.07209 0.00000 0.00000 1.07209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90335E-01 :EFG004: EFG = 3.49889 *10**21 V / m**2 V20 TOT/SRF= 3.03012 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74944 0.00000 0.00000 -1.74944 0.00000 0.00000 0.00000 -1.74944 0.00000 0.00000 -1.74944 0.00000 0.00000 0.00000 3.49889 0.00000 0.00000 3.49889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.496 0.000 0.000 744.496 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 882.793 0.000 0.000 882.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654943E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654943E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212948E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212948E-02 :DEN : DENSITY INTEGRALS = -19163.459968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19854 -0.83434 v5,v5c,v5x -1.05166 -0.29131 -0.76035 :VZERY:v0,v0c,v0x -0.75297 0.00000 -0.75297 v5,v5c,v5x -0.75297 0.00000 -0.75297 :VZERX:v0,v0c,v0x 0.33460 0.96949 -0.63489 v5,v5c,v5x 0.33460 0.96949 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476093 -3.3476093 -3.3435060 -3.3435060 -3.3379580 :EIG00006: -3.3370867 -1.9687099 -1.9684675 -1.9679302 -1.9679302 :EIG00011: -1.9678729 -1.9678729 -1.9677162 -1.9676963 -1.9669054 :EIG00016: -1.9668597 -1.7309932 -1.7143264 -0.7938793 -0.6957670 :EIG00021: -0.5447682 -0.5447682 -0.5183868 -0.5097097 -0.5097097 :EIG00026: -0.4253469 -0.2545048 -0.1729492 0.2470586 0.2823876 :EIG00031: 0.2865819 0.3043398 0.3043398 0.3374441 0.3374441 :EIG00036: 0.3430223 0.3922527 0.4130076 0.4130076 0.4140625 :EIG00041: 0.4140625 0.4897308 0.5275142 0.5290021 0.5556051 :EIG00046: 0.5556051 0.5700011 0.6799741 0.7541711 0.7541711 :EIG00051: 0.7581813 0.7836425 0.8344197 0.8350089 0.8365816 :EIG00056: 0.8484959 0.8484959 0.8574745 0.8574745 0.8593100 :EIG00061: 0.8625410 0.8672153 0.8672153 0.8745894 0.8831321 :EIG00066: 0.8831321 0.9005881 0.9363409 0.9635266 0.9932206 :EIG00071: 1.0110905 1.0594853 1.0801434 1.0870045 1.0870045 :EIG00076: 1.1078984 1.1078984 1.1831529 1.2509185 1.2509185 :EIG00081: 1.2675061 1.3574219 1.4378429 1.4617818 1.4617818 :EIG00086: 1.5264501 1.5314386 1.5703420 1.5762572 1.5762572 :EIG00091: 1.6789683 1.6789683 1.6922063 1.7607909 1.8687919 :EIG00096: 1.9084500 1.9084500 1.9483007 1.9676035 1.9676035 :EIG00101: 1.9688039 1.9910854 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369545 0.421896 2.00000000 :BAN00039: 39 0.378311 0.439364 2.00000000 :BAN00040: 40 0.401694 0.441090 2.00000000 :BAN00041: 41 0.414063 0.458035 2.00000000 :BAN00042: 42 0.440343 0.494116 2.00000000 :BAN00043: 43 0.451174 0.527517 2.00000000 :BAN00044: 44 0.460377 0.546646 1.98163103 :BAN00045: 45 0.494201 0.557163 1.93417611 :BAN00046: 46 0.496257 0.557163 1.90561685 :BAN00047: 47 0.514489 0.657632 0.09547904 :BAN00048: 48 0.517667 0.681860 0.08309696 :BAN00049: 49 0.593217 0.754171 0.00000000 :BAN00050: 50 0.593684 0.754171 0.00000000 :BAN00051: 51 0.743702 0.835735 0.00000000 :BAN00052: 52 0.783643 0.837061 0.00000000 :BAN00053: 53 0.822461 0.842424 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04028 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1926 0.0261 2.1185 4.3053 0.0000 1.2952 1.2703 1.1722 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3957 6.1202 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.947658 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0175 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5906 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.820469 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 3.0150 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211322 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 0.3839 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3641 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.494555 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.834854442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242787777 Ry :2S 001: 2S -59.166706630 Ry :2PP001: 2P* -50.868935623 Ry :2P 001: 2P -49.951511818 Ry :3S 001: 3S -5.836524736 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.023 0.000 0.000 -584.023 :1S 002: 1S -860.072704455 Ry :2S 002: 2S -108.205062597 Ry :2PP002: 2P* -96.561626354 Ry :2P 002: 2P -93.874340831 Ry :3S 002: 3S -12.961893653 Ry :3PP002: 3P* -9.050852085 Ry :3P 002: 3P -8.681800892 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544948714 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.026 0.000 0.000 -762.026 :1S 004: 1S -2844.675177479 Ry :2S 004: 2S -451.659379099 Ry :2PP004: 2P* -425.873680681 Ry :2P 004: 2P -395.508330195 Ry :3S 004: 3S -95.664227233 Ry :3PP004: 3P* -84.798268109 Ry :3P 004: 3P -78.879781674 Ry :3DD004: 3D* -59.857945994 Ry :3D 004: 3D -58.591787099 Ry :4S 004: 4S -18.370112605 Ry :4PP004: 4P* -14.373302125 Ry :4P 004: 4P -13.115538638 Ry :4DD004: 4D* -6.567117763 Ry :4D 004: 4D -6.349002311 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867541 0.000000 14883.111334 14888.978875 :RTO002: 2 39.249924 0.000000 34991.568742 35030.818667 :RTO003: 3 15.201109 0.000000 304.050053 319.251162 :RTO004: 4 321.201241 0.000000 350518.808606 350840.009848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4270959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262735 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211838 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0008616 for atom 1 spin 1) 0.0003193 :BIG check (qbig,qrms,qtot) 0.287D-03 0.316D-03 0.319D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11131 DISTAN 0.0003466 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0002297 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.8084 Expected 0.2551 Next 0.6259 All 0.3775 :INFO : Bounds 0.109D+00 0.200D+00 0.160D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.292 RED 0.808 PRED 0.255 NEXT 0.626 :INFO : DMIXM and Projections 0.109D+00 0.626D+00 :DIRP : |BROYD|= 0.746D-03 |PRATT|= 0.480D-03 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.115D-02 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4280802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210812 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.473 0.000 0.000 160.473 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.767 0.000 0.000 120.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.473 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.473000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.767000000 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 = 0.55086E+00 :EFG001: EFG = 0.87409 *10**21 V / m**2 V20 TOT/SRF= 0.75699 -0.03462 V22 TOT/SRF= 0.00000 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 0.87409 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 = 0.34440E+00 :EFG002: EFG = -1.81186 *10**21 V / m**2 V20 TOT/SRF= -1.56912 -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 0.90593 0.00000 0.00000 0.90593 0.00000 0.00000 0.00000 0.90593 0.00000 0.00000 0.90593 0.00000 0.00000 0.00000 -1.81186 0.00000 0.00000 -1.81186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63962E+00 :EFG003: EFG = 1.07097 *10**21 V / m**2 V20 TOT/SRF= 0.92749 -0.09375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53548 0.00000 0.00000 -0.53548 0.00000 0.00000 0.00000 -0.53548 0.00000 0.00000 -0.53548 0.00000 0.00000 0.00000 1.07097 0.00000 0.00000 1.07097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90310E-01 :EFG004: EFG = 3.49598 *10**21 V / m**2 V20 TOT/SRF= 3.02761 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74799 0.00000 0.00000 -1.74799 0.00000 0.00000 0.00000 -1.74799 0.00000 0.00000 -1.74799 0.00000 0.00000 0.00000 3.49598 0.00000 0.00000 3.49598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.109 0.000 0.000 745.109 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 883.917 0.000 0.000 883.917 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3564630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212747E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212747E-02 :DEN : DENSITY INTEGRALS = -19163.436018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19846 -0.29134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63589 0.19846 -0.83435 v5,v5c,v5x -1.05168 -0.29134 -0.76034 :VZERY:v0,v0c,v0x -0.75298 0.00000 -0.75298 v5,v5c,v5x -0.75298 0.00000 -0.75298 :VZERX:v0,v0c,v0x 0.33463 0.96954 -0.63491 v5,v5c,v5x 0.33463 0.96954 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476166 -3.3476166 -3.3435135 -3.3435135 -3.3379581 :EIG00006: -3.3370868 -1.9687033 -1.9684609 -1.9679195 -1.9679195 :EIG00011: -1.9678622 -1.9678622 -1.9677096 -1.9676897 -1.9668929 :EIG00016: -1.9668472 -1.7310924 -1.7144269 -0.7939489 -0.6958378 :EIG00021: -0.5448472 -0.5448472 -0.5184631 -0.5097909 -0.5097909 :EIG00026: -0.4254167 -0.2544844 -0.1729225 0.2470330 0.2824174 :EIG00031: 0.2865258 0.3042800 0.3042800 0.3374574 0.3374574 :EIG00036: 0.3430216 0.3922616 0.4130277 0.4130277 0.4140008 :EIG00041: 0.4140008 0.4897448 0.5275140 0.5290185 0.5556201 :EIG00046: 0.5556201 0.5699996 0.6799762 0.7541801 0.7541801 :EIG00051: 0.7581432 0.7835702 0.8344239 0.8348673 0.8365751 :EIG00056: 0.8483526 0.8483526 0.8573341 0.8573341 0.8591674 :EIG00061: 0.8624227 0.8670629 0.8670629 0.8744472 0.8829797 :EIG00066: 0.8829797 0.9005395 0.9362253 0.9634734 0.9931493 :EIG00071: 1.0110338 1.0594752 1.0801267 1.0869935 1.0869935 :EIG00076: 1.1078610 1.1078610 1.1831443 1.2509006 1.2509006 :EIG00081: 1.2674787 1.3574230 1.4378711 1.4617770 1.4617770 :EIG00086: 1.5264697 1.5314299 1.5703708 1.5762666 1.5762666 :EIG00091: 1.6789496 1.6789496 1.6922235 1.7607926 1.8687968 :EIG00096: 1.9084570 1.9084570 1.9482872 1.9676100 1.9676100 :EIG00101: 1.9687905 1.9910508 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369554 0.421833 2.00000000 :BAN00039: 39 0.378289 0.439377 2.00000000 :BAN00040: 40 0.401633 0.441108 2.00000000 :BAN00041: 41 0.414001 0.458044 2.00000000 :BAN00042: 42 0.440357 0.494129 2.00000000 :BAN00043: 43 0.451185 0.527517 2.00000000 :BAN00044: 44 0.460386 0.546659 1.98162881 :BAN00045: 45 0.494205 0.557177 1.93417913 :BAN00046: 46 0.496265 0.557177 1.90560475 :BAN00047: 47 0.514500 0.657642 0.09548692 :BAN00048: 48 0.517677 0.681862 0.08310039 :BAN00049: 49 0.593220 0.754180 0.00000000 :BAN00050: 50 0.593687 0.754180 0.00000000 :BAN00051: 51 0.743705 0.835609 0.00000000 :BAN00052: 52 0.783570 0.836922 0.00000000 :BAN00053: 53 0.822356 0.842287 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2952 1.2704 1.1722 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3615 0.3957 6.1203 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.949814 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3712 9.9609 -1.9677 0.0003 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5905 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.817866 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3258 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210961 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499155 :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 0.1630 1.6796 3.3658 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 -1.7068 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3279 0.3641 0.3259 0.1569 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.492872 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836569823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242817337 Ry :2S 001: 2S -59.166743634 Ry :2PP001: 2P* -50.868972386 Ry :2P 001: 2P -49.951548587 Ry :3S 001: 3S -5.836532686 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.423 0.000 0.000 -584.423 :1S 002: 1S -860.072701025 Ry :2S 002: 2S -108.205056189 Ry :2PP002: 2P* -96.561620317 Ry :2P 002: 2P -93.874334744 Ry :3S 002: 3S -12.961885536 Ry :3PP002: 3P* -9.050843842 Ry :3P 002: 3P -8.681792573 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545068928 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.966 0.000 0.000 -762.966 :1S 004: 1S -2844.675436528 Ry :2S 004: 2S -451.659636636 Ry :2PP004: 2P* -425.873938658 Ry :2P 004: 2P -395.508588019 Ry :3S 004: 3S -95.664476137 Ry :3PP004: 3P* -84.798517554 Ry :3P 004: 3P -78.880030282 Ry :3DD004: 3D* -59.858196393 Ry :3D 004: 3D -58.592037261 Ry :4S 004: 4S -18.370321987 Ry :4PP004: 4P* -14.373508699 Ry :4P 004: 4P -13.115741692 Ry :4DD004: 4D* -6.567312766 Ry :4D 004: 4D -6.349196061 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867356 0.000000 14883.112011 14888.979367 :RTO002: 2 39.250045 0.000000 34991.569159 35030.819204 :RTO003: 3 15.201337 0.000000 304.050087 319.251424 :RTO004: 4 321.207315 0.000000 350518.813445 350840.020760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214777 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4280802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210812 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4961239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003686 :DIS : CHARGE DISTANCE ( 0.0008506 for atom 1 spin 1) 0.0004241 :BIG check (qbig,qrms,qtot) 0.284D-03 0.351D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11132 DISTAN 0.0003187 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0002411 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9868 Expected 0.6259 Next 0.2932 All 1.0301 :INFO : Bounds 0.105D+00 0.200D+00 0.341D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.129 RED 0.987 PRED 0.626 NEXT 0.293 :INFO : DMIXM and Projections 0.105D+00 0.293D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.407D-03 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.350D-02 |PRATT|= 0.114D-02 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4293194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210003 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4957856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.686 0.000 0.000 160.686 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.951 0.000 0.000 120.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.686 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.686000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.951000000 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 = 0.55088E+00 :EFG001: EFG = 0.87529 *10**21 V / m**2 V20 TOT/SRF= 0.75802 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43765 0.00000 0.00000 -0.43765 0.00000 0.00000 0.00000 -0.43765 0.00000 0.00000 -0.43765 0.00000 0.00000 0.00000 0.87529 0.00000 0.00000 0.87529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.82660 *10**21 V / m**2 V20 TOT/SRF= -1.58188 -0.02157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91330 0.00000 0.00000 0.91330 0.00000 0.00000 0.00000 0.91330 0.00000 0.00000 0.91330 0.00000 0.00000 0.00000 -1.82660 0.00000 0.00000 -1.82660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07404 *10**21 V / m**2 V20 TOT/SRF= 0.93015 -0.09380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53702 0.00000 0.00000 -0.53702 0.00000 0.00000 0.00000 -0.53702 0.00000 0.00000 -0.53702 0.00000 0.00000 0.00000 1.07404 0.00000 0.00000 1.07404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90291E-01 :EFG004: EFG = 3.50760 *10**21 V / m**2 V20 TOT/SRF= 3.03767 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75380 0.00000 0.00000 -1.75380 0.00000 0.00000 0.00000 -1.75380 0.00000 0.00000 -1.75380 0.00000 0.00000 0.00000 3.50760 0.00000 0.00000 3.50760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.609 0.000 0.000 744.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.012 0.000 0.000 886.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653348E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212966E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4212966E-02 :DEN : DENSITY INTEGRALS = -19163.409947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19842 -0.29143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63595 0.19842 -0.83437 v5,v5c,v5x -1.05179 -0.29143 -0.76036 :VZERY:v0,v0c,v0x -0.75301 0.00000 -0.75301 v5,v5c,v5x -0.75301 0.00000 -0.75301 :VZERX:v0,v0c,v0x 0.33468 0.96960 -0.63492 v5,v5c,v5x 0.33468 0.96960 -0.63492 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476356 -3.3476356 -3.3435325 -3.3435325 -3.3379854 :EIG00006: -3.3371142 -1.9686749 -1.9684326 -1.9678890 -1.9678890 :EIG00011: -1.9678317 -1.9678317 -1.9676810 -1.9676611 -1.9668611 :EIG00016: -1.9668154 -1.7311990 -1.7145361 -0.7939787 -0.6958479 :EIG00021: -0.5449236 -0.5449236 -0.5185486 -0.5098717 -0.5098717 :EIG00026: -0.4254780 -0.2544702 -0.1728921 0.2470342 0.2824406 :EIG00031: 0.2865166 0.3042637 0.3042637 0.3374643 0.3374643 :EIG00036: 0.3430229 0.3922512 0.4130391 0.4130391 0.4139866 :EIG00041: 0.4139866 0.4897429 0.5275001 0.5290270 0.5556165 :EIG00046: 0.5556165 0.5699873 0.6799886 0.7541901 0.7541901 :EIG00051: 0.7581083 0.7834986 0.8344181 0.8347142 0.8365649 :EIG00056: 0.8481977 0.8481977 0.8571768 0.8571768 0.8590114 :EIG00061: 0.8622849 0.8668898 0.8668898 0.8742891 0.8828141 :EIG00066: 0.8828141 0.9005026 0.9360950 0.9634246 0.9930767 :EIG00071: 1.0109864 1.0594620 1.0801254 1.0869831 1.0869831 :EIG00076: 1.1078267 1.1078267 1.1831474 1.2508920 1.2508920 :EIG00081: 1.2674645 1.3574249 1.4379059 1.4617748 1.4617748 :EIG00086: 1.5264822 1.5314244 1.5703953 1.5762706 1.5762706 :EIG00091: 1.6789501 1.6789501 1.6922193 1.7607993 1.8688018 :EIG00096: 1.9084608 1.9084608 1.9482828 1.9676275 1.9676275 :EIG00101: 1.9687794 1.9910188 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369564 0.421817 2.00000000 :BAN00039: 39 0.378285 0.439374 2.00000000 :BAN00040: 40 0.401618 0.441102 2.00000000 :BAN00041: 41 0.413987 0.458033 2.00000000 :BAN00042: 42 0.440351 0.494125 2.00000000 :BAN00043: 43 0.451191 0.527503 2.00000000 :BAN00044: 44 0.460405 0.546671 1.98162502 :BAN00045: 45 0.494193 0.557174 1.93421455 :BAN00046: 46 0.496258 0.557174 1.90558889 :BAN00047: 47 0.514503 0.657651 0.09548764 :BAN00048: 48 0.517671 0.681873 0.08308390 :BAN00049: 49 0.593209 0.754190 0.00000000 :BAN00050: 50 0.593677 0.754190 0.00000000 :BAN00051: 51 0.743708 0.835471 0.00000000 :BAN00052: 52 0.783499 0.836771 0.00000000 :BAN00053: 53 0.822243 0.842138 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2953 1.2704 1.1722 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3615 0.3957 6.1206 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.945901 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5399 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0129 -0.3711 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.814367 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 4.4964 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 -0.6977 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3258 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210214 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0455 0.3840 0.1631 1.6797 3.3658 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 -1.7069 4.7718 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3259 0.1570 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.492422 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837620302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242976524 Ry :2S 001: 2S -59.166835614 Ry :2PP001: 2P* -50.869073660 Ry :2P 001: 2P -49.951649014 Ry :3S 001: 3S -5.836555993 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.908 0.000 0.000 -583.908 :1S 002: 1S -860.072653718 Ry :2S 002: 2S -108.205015190 Ry :2PP002: 2P* -96.561578208 Ry :2P 002: 2P -93.874292782 Ry :3S 002: 3S -12.961855785 Ry :3PP002: 3P* -9.050814032 Ry :3P 002: 3P -8.681762873 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545052440 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.733 0.000 0.000 -764.733 :1S 004: 1S -2844.675738994 Ry :2S 004: 2S -451.659933577 Ry :2PP004: 2P* -425.874236906 Ry :2P 004: 2P -395.508885806 Ry :3S 004: 3S -95.664757581 Ry :3PP004: 3P* -84.798799867 Ry :3P 004: 3P -78.880311442 Ry :3DD004: 3D* -59.858480198 Ry :3D 004: 3D -58.592320714 Ry :4S 004: 4S -18.370558021 Ry :4PP004: 4P* -14.373741614 Ry :4P 004: 4P -13.115970674 Ry :4DD004: 4D* -6.567532695 Ry :4D 004: 4D -6.349414578 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867456 0.000000 14883.114071 14888.981526 :RTO002: 2 39.250106 0.000000 34991.569760 35030.819867 :RTO003: 3 15.201287 0.000000 304.050029 319.251316 :RTO004: 4 321.215322 0.000000 350518.819970 350840.035292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214051 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4293194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4210003 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4957856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007462 :DIS : CHARGE DISTANCE ( 0.0010069 for atom 1 spin 1) 0.0005415 :BIG check (qbig,qrms,qtot) 0.336D-03 0.458D-03 0.541D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11081 DISTAN 0.0002753 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0002702 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 1.0006 Expected 0.2932 Next 0.4914 All 1.0929 :INFO : Bounds 0.965D-01 0.200D+00 0.203D+00 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 3.031 RED 1.001 PRED 0.293 NEXT 0.491 :INFO : DMIXM and Projections 0.965D-01 0.491D+00 :DIRP : |BROYD|= 0.703D-03 |PRATT|= 0.312D-03 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.114D-02 ANGLE= 76.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4296590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.701 0.000 0.000 160.701 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.279 0.000 0.000 121.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.701 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.279000000 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 = 0.55090E+00 :EFG001: EFG = 0.86912 *10**21 V / m**2 V20 TOT/SRF= 0.75268 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43456 0.00000 0.00000 -0.43456 0.00000 0.00000 0.00000 -0.43456 0.00000 0.00000 -0.43456 0.00000 0.00000 0.00000 0.86912 0.00000 0.00000 0.86912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.83968 *10**21 V / m**2 V20 TOT/SRF= -1.59321 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 -1.83968 0.00000 0.00000 -1.83968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07466 *10**21 V / m**2 V20 TOT/SRF= 0.93068 -0.09382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53733 0.00000 0.00000 -0.53733 0.00000 0.00000 0.00000 -0.53733 0.00000 0.00000 -0.53733 0.00000 0.00000 0.00000 1.07466 0.00000 0.00000 1.07466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90288E-01 :EFG004: EFG = 3.50687 *10**21 V / m**2 V20 TOT/SRF= 3.03704 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75343 0.00000 0.00000 -1.75343 0.00000 0.00000 0.00000 -1.75343 0.00000 0.00000 -1.75343 0.00000 0.00000 0.00000 3.50687 0.00000 0.00000 3.50687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.231 0.000 0.000 744.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.686 0.000 0.000 886.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652760E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213212E-02 :DEN : DENSITY INTEGRALS = -19163.404538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19841 -0.29149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63597 0.19841 -0.83437 v5,v5c,v5x -1.05184 -0.29149 -0.76035 :VZERY:v0,v0c,v0x -0.75301 0.00000 -0.75301 v5,v5c,v5x -0.75301 0.00000 -0.75301 :VZERX:v0,v0c,v0x 0.33469 0.96961 -0.63491 v5,v5c,v5x 0.33469 0.96961 -0.63491 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476691 -3.3476691 -3.3435661 -3.3435661 -3.3379826 :EIG00006: -3.3371114 -1.9686830 -1.9684406 -1.9678951 -1.9678951 :EIG00011: -1.9678378 -1.9678378 -1.9676892 -1.9676693 -1.9668662 :EIG00016: -1.9668205 -1.7312167 -1.7145543 -0.7939771 -0.6958404 :EIG00021: -0.5449356 -0.5449356 -0.5185631 -0.5098845 -0.5098845 :EIG00026: -0.4254860 -0.2544695 -0.1728899 0.2470351 0.2824432 :EIG00031: 0.2865224 0.3042679 0.3042679 0.3374673 0.3374673 :EIG00036: 0.3430155 0.3922276 0.4130409 0.4130409 0.4139916 :EIG00041: 0.4139916 0.4897503 0.5274678 0.5290332 0.5556148 :EIG00046: 0.5556148 0.5699569 0.6799912 0.7541901 0.7541901 :EIG00051: 0.7581066 0.7834932 0.8344031 0.8346909 0.8365647 :EIG00056: 0.8481767 0.8481767 0.8571537 0.8571537 0.8589892 :EIG00061: 0.8622636 0.8668637 0.8668637 0.8742643 0.8827914 :EIG00066: 0.8827914 0.9004984 0.9360775 0.9634162 0.9930734 :EIG00071: 1.0109797 1.0594642 1.0801294 1.0869824 1.0869824 :EIG00076: 1.1078240 1.1078240 1.1831490 1.2508919 1.2508919 :EIG00081: 1.2674707 1.3574251 1.4379133 1.4617742 1.4617742 :EIG00086: 1.5264841 1.5314220 1.5704068 1.5762750 1.5762750 :EIG00091: 1.6789516 1.6789516 1.6922169 1.7608054 1.8688070 :EIG00096: 1.9084672 1.9084672 1.9482875 1.9676310 1.9676310 :EIG00101: 1.9687783 1.9910134 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369561 0.421821 2.00000000 :BAN00039: 39 0.378282 0.439372 2.00000000 :BAN00040: 40 0.401622 0.441101 2.00000000 :BAN00041: 41 0.413992 0.458018 2.00000000 :BAN00042: 42 0.440346 0.494132 2.00000000 :BAN00043: 43 0.451190 0.527470 2.00000000 :BAN00044: 44 0.460406 0.546678 1.98161111 :BAN00045: 45 0.494172 0.557173 1.93422119 :BAN00046: 46 0.496248 0.557173 1.90554820 :BAN00047: 47 0.514487 0.657649 0.09550915 :BAN00048: 48 0.517662 0.681873 0.08311035 :BAN00049: 49 0.593192 0.754190 0.00000000 :BAN00050: 50 0.593660 0.754190 0.00000000 :BAN00051: 51 0.743707 0.835450 0.00000000 :BAN00052: 52 0.783493 0.836749 0.00000000 :BAN00053: 53 0.822228 0.842116 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04029 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1932 0.0261 2.1184 4.3053 0.0000 1.2952 1.2706 1.1723 2.4550 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3615 0.3957 6.1208 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.956445 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0175 0.0102 0.5399 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0129 -0.3711 9.9609 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5903 0.3955 0.0566 0.4678 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.813222 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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3258 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210184 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499404 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0455 0.3840 0.1631 1.6797 3.3658 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 -1.7069 4.7718 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3642 0.3259 0.1570 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.491605 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838240364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243110943 Ry :2S 001: 2S -59.166924307 Ry :2PP001: 2P* -50.869168840 Ry :2P 001: 2P -49.951743600 Ry :3S 001: 3S -5.836579538 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.636 0.000 0.000 -583.636 :1S 002: 1S -860.072660146 Ry :2S 002: 2S -108.205021823 Ry :2PP002: 2P* -96.561584808 Ry :2P 002: 2P -93.874299386 Ry :3S 002: 3S -12.961862812 Ry :3PP002: 3P* -9.050821036 Ry :3P 002: 3P -8.681769860 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545016501 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.299 0.000 0.000 -765.299 :1S 004: 1S -2844.675761717 Ry :2S 004: 2S -451.659958747 Ry :2PP004: 2P* -425.874261622 Ry :2P 004: 2P -395.508910687 Ry :3S 004: 3S -95.664786410 Ry :3PP004: 3P* -84.798828508 Ry :3P 004: 3P -78.880340267 Ry :3DD004: 3D* -59.858508537 Ry :3D 004: 3D -58.592349119 Ry :4S 004: 4S -18.370589155 Ry :4PP004: 4P* -14.373772559 Ry :4P 004: 4P -13.116001463 Ry :4DD004: 4D* -6.567562868 Ry :4D 004: 4D -6.349444676 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867384 0.000000 14883.115761 14888.983145 :RTO002: 2 39.250458 0.000000 34991.570190 35030.820649 :RTO003: 3 15.201215 0.000000 304.049987 319.251202 :RTO004: 4 321.216673 0.000000 350518.819703 350840.036376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4296590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002955 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008358 :DIS : CHARGE DISTANCE ( 0.0010370 for atom 1 spin 1) 0.0005757 :BIG check (qbig,qrms,qtot) 0.346D-03 0.485D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11047 DISTAN 0.0002597 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0002776 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9862 Expected 0.4914 Next 0.3914 All 1.0209 :INFO : Bounds 0.945D-01 0.200D+00 0.256D+00 0.945D-01 :DIRM : MEMORY 8/8 RESCALE 3.111 RED 0.986 PRED 0.491 NEXT 0.391 :INFO : DMIXM and Projections 0.945D-01 0.391D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.296D-03 ANGLE= 67.2 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.114D-02 ANGLE= 77.7 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4298889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209152 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.595 0.000 0.000 160.595 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 0.000 160.595 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 160.595000000 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 -------- --------- :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 = 0.55097E+00 :EFG001: EFG = 0.86588 *10**21 V / m**2 V20 TOT/SRF= 0.74987 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43294 0.00000 0.00000 -0.43294 0.00000 0.00000 0.00000 -0.43294 0.00000 0.00000 -0.43294 0.00000 0.00000 0.00000 0.86588 0.00000 0.00000 0.86588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.86743 *10**21 V / m**2 V20 TOT/SRF= -1.61724 -0.02156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93371 0.00000 0.00000 0.93371 0.00000 0.00000 0.00000 0.93371 0.00000 0.00000 0.93371 0.00000 0.00000 0.00000 -1.86743 0.00000 0.00000 -1.86743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.07410 *10**21 V / m**2 V20 TOT/SRF= 0.93020 -0.09386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53705 0.00000 0.00000 -0.53705 0.00000 0.00000 0.00000 -0.53705 0.00000 0.00000 -0.53705 0.00000 0.00000 0.00000 1.07410 0.00000 0.00000 1.07410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90264E-01 :EFG004: EFG = 3.49690 *10**21 V / m**2 V20 TOT/SRF= 3.02840 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74845 0.00000 0.00000 -1.74845 0.00000 0.00000 0.00000 -1.74845 0.00000 0.00000 -1.74845 0.00000 0.00000 0.00000 3.49690 0.00000 0.00000 3.49690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.247 0.000 0.000 743.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.645 0.000 0.000 887.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553672E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213674E-02 :DEN : DENSITY INTEGRALS = -19163.403035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19835 -0.29150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63603 0.19835 -0.83438 v5,v5c,v5x -1.05182 -0.29150 -0.76031 :VZERY:v0,v0c,v0x -0.75302 0.00000 -0.75302 v5,v5c,v5x -0.75302 0.00000 -0.75302 :VZERX:v0,v0c,v0x 0.33472 0.96961 -0.63489 v5,v5c,v5x 0.33472 0.96961 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476527 -3.3476527 -3.3435499 -3.3435499 -3.3379231 :EIG00006: -3.3370519 -1.9686980 -1.9684556 -1.9679050 -1.9679050 :EIG00011: -1.9678477 -1.9678477 -1.9677046 -1.9676847 -1.9668737 :EIG00016: -1.9668281 -1.7312382 -1.7145749 -0.7940110 -0.6958826 :EIG00021: -0.5449587 -0.5449587 -0.5185813 -0.5099060 -0.5099060 :EIG00026: -0.4255077 -0.2544498 -0.1728773 0.2470176 0.2824661 :EIG00031: 0.2864873 0.3042353 0.3042353 0.3375024 0.3375024 :EIG00036: 0.3430247 0.3922578 0.4130743 0.4130743 0.4139616 :EIG00041: 0.4139616 0.4898086 0.5274867 0.5290752 0.5556588 :EIG00046: 0.5556588 0.5699787 0.6799927 0.7542094 0.7542094 :EIG00051: 0.7581109 0.7834922 0.8344150 0.8346708 0.8365727 :EIG00056: 0.8481649 0.8481649 0.8571415 0.8571415 0.8589774 :EIG00061: 0.8622556 0.8668514 0.8668514 0.8742481 0.8827800 :EIG00066: 0.8827800 0.9004806 0.9360752 0.9633978 0.9930795 :EIG00071: 1.0109588 1.0594823 1.0801241 1.0869874 1.0869874 :EIG00076: 1.1078203 1.1078203 1.1831411 1.2508890 1.2508890 :EIG00081: 1.2674746 1.3574338 1.4379274 1.4617764 1.4617764 :EIG00086: 1.5265138 1.5314084 1.5704395 1.5762974 1.5762974 :EIG00091: 1.6789386 1.6789386 1.6922406 1.7608209 1.8688192 :EIG00096: 1.9084871 1.9084871 1.9482912 1.9676312 1.9676312 :EIG00101: 1.9687745 1.9910104 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369575 0.421789 2.00000000 :BAN00039: 39 0.378274 0.439417 2.00000000 :BAN00040: 40 0.401590 0.441150 2.00000000 :BAN00041: 41 0.413962 0.458055 2.00000000 :BAN00042: 42 0.440391 0.494190 2.00000000 :BAN00043: 43 0.451220 0.527489 2.00000000 :BAN00044: 44 0.460411 0.546713 1.98159743 :BAN00045: 45 0.494203 0.557215 1.93418445 :BAN00046: 46 0.496287 0.557215 1.90551268 :BAN00047: 47 0.514509 0.657669 0.09553873 :BAN00048: 48 0.517698 0.681877 0.08316672 :BAN00049: 49 0.593224 0.754209 0.00000000 :BAN00050: 50 0.593691 0.754209 0.00000000 :BAN00051: 51 0.743725 0.835436 0.00000000 :BAN00052: 52 0.783492 0.836733 0.00000000 :BAN00053: 53 0.822222 0.842101 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1930 0.0261 2.1184 4.3053 0.0000 1.2951 1.2707 1.1724 2.4547 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3615 0.3957 6.1206 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.970224 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3711 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5904 0.3955 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.813721 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421433 :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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3258 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210223 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499432 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0455 0.3840 0.1631 1.6797 3.3658 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 -1.7069 4.7718 -0.5227 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3280 0.3642 0.3259 0.1570 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.489115 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838109917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1659282089 = 26.1741821076 sum_i Sigma_oo(i)*n(i)/2= 81.9214320016 *n/2= 81.9124731551 :EORB -0.697729298968 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243275170 Ry :2S 001: 2S -59.167014887 Ry :2PP001: 2P* -50.869270007 Ry :2P 001: 2P -49.951843796 Ry :3S 001: 3S -5.836552472 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.093 0.000 0.000 -583.093 :1S 002: 1S -860.072682139 Ry :2S 002: 2S -108.205040316 Ry :2PP002: 2P* -96.561603930 Ry :2P 002: 2P -93.874318425 Ry :3S 002: 3S -12.961875005 Ry :3PP002: 3P* -9.050833198 Ry :3P 002: 3P -8.681781902 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545050717 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.077 0.000 0.000 -766.077 :1S 004: 1S -2844.675720224 Ry :2S 004: 2S -451.659925328 Ry :2PP004: 2P* -425.874226596 Ry :2P 004: 2P -395.508876239 Ry :3S 004: 3S -95.664767572 Ry :3PP004: 3P* -84.798808899 Ry :3P 004: 3P -78.880321517 Ry :3DD004: 3D* -59.858487659 Ry :3D 004: 3D -58.592328527 Ry :4S 004: 4S -18.370591993 Ry :4PP004: 4P* -14.373776084 Ry :4P 004: 4P -13.116006048 Ry :4DD004: 4D* -6.567569346 Ry :4D 004: 4D -6.349451492 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866906 0.000000 14883.118627 14888.985533 :RTO002: 2 39.250991 0.000000 34991.571016 35030.822006 :RTO003: 3 15.201270 0.000000 304.049965 319.251235 :RTO004: 4 321.216552 0.000000 350518.816523 350840.033076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4969217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4298889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209152 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003961 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009106 :DIS : CHARGE DISTANCE ( 0.0009106 for atom 4 spin 1) 0.0005968 :BIG check (qbig,qrms,qtot) 0.304D-03 0.459D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10988 DISTAN 0.0002406 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0002628 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9366 Expected 0.3914 Next 0.2283 All 0.9453 :INFO : Bounds 0.100D+00 0.200D+00 0.438D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.207 RED 0.937 PRED 0.391 NEXT 0.228 :INFO : DMIXM and Projections 0.100D+00 0.228D+00 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.299D-03 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.114D-02 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4298186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209178 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.154 0.000 0.000 160.154 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.568 0.000 0.000 121.568 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.154 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.154000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.568000000 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 = 0.55098E+00 :EFG001: EFG = 0.86970 *10**21 V / m**2 V20 TOT/SRF= 0.75319 -0.03490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43485 0.00000 0.00000 -0.43485 0.00000 0.00000 0.00000 -0.43485 0.00000 0.00000 -0.43485 0.00000 0.00000 0.00000 0.86970 0.00000 0.00000 0.86970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.85901 *10**21 V / m**2 V20 TOT/SRF= -1.60995 -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 0.92950 0.00000 0.00000 0.92950 0.00000 0.00000 0.00000 0.92950 0.00000 0.00000 0.92950 0.00000 0.00000 0.00000 -1.85901 0.00000 0.00000 -1.85901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63957E+00 :EFG003: EFG = 1.07581 *10**21 V / m**2 V20 TOT/SRF= 0.93168 -0.09384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53791 0.00000 0.00000 -0.53791 0.00000 0.00000 0.00000 -0.53791 0.00000 0.00000 -0.53791 0.00000 0.00000 0.00000 1.07581 0.00000 0.00000 1.07581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90265E-01 :EFG004: EFG = 3.50085 *10**21 V / m**2 V20 TOT/SRF= 3.03183 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75043 0.00000 0.00000 -1.75043 0.00000 0.00000 0.00000 -1.75043 0.00000 0.00000 -1.75043 0.00000 0.00000 0.00000 3.50085 0.00000 0.00000 3.50085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.260 0.000 0.000 742.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.952 0.000 0.000 886.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554321E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651803E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213809E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213809E-02 :DEN : DENSITY INTEGRALS = -19163.402430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19835 -0.29145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63602 0.19835 -0.83437 v5,v5c,v5x -1.05179 -0.29145 -0.76034 :VZERY:v0,v0c,v0x -0.75302 0.00000 -0.75302 v5,v5c,v5x -0.75302 0.00000 -0.75302 :VZERX:v0,v0c,v0x 0.33472 0.96961 -0.63489 v5,v5c,v5x 0.33472 0.96961 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476421 -3.3476421 -3.3435394 -3.3435394 -3.3379397 :EIG00006: -3.3370685 -1.9687052 -1.9684628 -1.9679143 -1.9679143 :EIG00011: -1.9678570 -1.9678570 -1.9677117 -1.9676918 -1.9668840 :EIG00016: -1.9668383 -1.7312283 -1.7145646 -0.7940174 -0.6958945 :EIG00021: -0.5449524 -0.5449524 -0.5185730 -0.5098989 -0.5098989 :EIG00026: -0.4255043 -0.2544453 -0.1728773 0.2470133 0.2824649 :EIG00031: 0.2864766 0.3042289 0.3042289 0.3375026 0.3375026 :EIG00036: 0.3430295 0.3922761 0.4130768 0.4130768 0.4139540 :EIG00041: 0.4139540 0.4898025 0.5275031 0.5290679 0.5556590 :EIG00046: 0.5556590 0.5699961 0.6799886 0.7542053 0.7542053 :EIG00051: 0.7581130 0.7834976 0.8344220 0.8346852 0.8365755 :EIG00056: 0.8481780 0.8481780 0.8571557 0.8571557 0.8589923 :EIG00061: 0.8622682 0.8668677 0.8668677 0.8742628 0.8827941 :EIG00066: 0.8827941 0.9004831 0.9360881 0.9634027 0.9930843 :EIG00071: 1.0109627 1.0594882 1.0801196 1.0869916 1.0869916 :EIG00076: 1.1078245 1.1078245 1.1831379 1.2508893 1.2508893 :EIG00081: 1.2674739 1.3574353 1.4379224 1.4617796 1.4617796 :EIG00086: 1.5265164 1.5314059 1.5704397 1.5763000 1.5763000 :EIG00091: 1.6789358 1.6789358 1.6922477 1.7608221 1.8688202 :EIG00096: 1.9084877 1.9084877 1.9482916 1.9676296 1.9676296 :EIG00101: 1.9687761 1.9910145 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421779 2.00000000 :BAN00039: 39 0.378274 0.439417 2.00000000 :BAN00040: 40 0.401582 0.441152 2.00000000 :BAN00041: 41 0.413954 0.458065 2.00000000 :BAN00042: 42 0.440395 0.494184 2.00000000 :BAN00043: 43 0.451217 0.527506 2.00000000 :BAN00044: 44 0.460409 0.546704 1.98160876 :BAN00045: 45 0.494213 0.557215 1.93417891 :BAN00046: 46 0.496290 0.557215 1.90554431 :BAN00047: 47 0.514519 0.657667 0.09552294 :BAN00048: 48 0.517701 0.681874 0.08314508 :BAN00049: 49 0.593232 0.754205 0.00000000 :BAN00050: 50 0.593699 0.754205 0.00000000 :BAN00051: 51 0.743722 0.835448 0.00000000 :BAN00052: 52 0.783498 0.836747 0.00000000 :BAN00053: 53 0.822232 0.842114 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1950 0.0261 2.1183 4.3052 0.0000 1.3001 1.2749 1.1704 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3613 0.3958 6.1226 0.4810 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.948237 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602810.0174 0.0102 0.5398 1.0630 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3712 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5900 0.3955 0.0566 0.4678 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.814198 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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3258 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208534 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499145 :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 0.1630 1.6797 3.3658 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 -1.7069 4.7718 -0.5227 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1569 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.484719 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.839714260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243403295 Ry :2S 001: 2S -59.167079700 Ry :2PP001: 2P* -50.869343172 Ry :2P 001: 2P -49.951916214 Ry :3S 001: 3S -5.836551740 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.468 0.000 0.000 -582.468 :1S 002: 1S -860.072692684 Ry :2S 002: 2S -108.205050940 Ry :2PP002: 2P* -96.561614546 Ry :2P 002: 2P -93.874329041 Ry :3S 002: 3S -12.961884150 Ry :3PP002: 3P* -9.050842255 Ry :3P 002: 3P -8.681790895 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545081815 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.447 0.000 0.000 -765.447 :1S 004: 1S -2844.675709923 Ry :2S 004: 2S -451.659912085 Ry :2PP004: 2P* -425.874213993 Ry :2P 004: 2P -395.508863410 Ry :3S 004: 3S -95.664749060 Ry :3PP004: 3P* -84.798790636 Ry :3P 004: 3P -78.880303028 Ry :3DD004: 3D* -59.858469836 Ry :3D 004: 3D -58.592310618 Ry :4S 004: 4S -18.370571546 Ry :4PP004: 4P* -14.373755806 Ry :4P 004: 4P -13.115985910 Ry :4DD004: 4D* -6.567549765 Ry :4D 004: 4D -6.349431980 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866286 0.000000 14883.120199 14888.986485 :RTO002: 2 39.251962 0.000000 34991.571074 35030.823035 :RTO003: 3 15.201302 0.000000 304.049992 319.251294 :RTO004: 4 321.214900 0.000000 350518.817213 350840.032113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4132225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213863 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4298186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209178 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003549 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006785 :DIS : CHARGE DISTANCE ( 0.0021475 for atom 1 spin 1) 0.0008315 :BIG check (qbig,qrms,qtot) 0.716D-03 0.808D-03 0.832D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10986 DISTAN 0.0003761 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0007120 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 2.2116 Expected 0.2283 Next 0.1300 All 2.6398 :INFO : Bounds 0.500D-01 0.200D+00 0.769D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.381 RED 2.212 PRED 0.228 NEXT 0.130 :INFO : DMIXM and Projections 0.500D-01 0.130D+00 :DIRP : |BROYD|= 0.481D-03 |PRATT|= 0.246D-03 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.151D-02 ANGLE= 106.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4299029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209061 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.792 0.000 0.000 159.792 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.505 0.000 0.000 121.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.792 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.505000000 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 = 0.55098E+00 :EFG001: EFG = 0.86499 *10**21 V / m**2 V20 TOT/SRF= 0.74911 -0.03496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43250 0.00000 0.00000 -0.43250 0.00000 0.00000 0.00000 -0.43250 0.00000 0.00000 -0.43250 0.00000 0.00000 0.00000 0.86499 0.00000 0.00000 0.86499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34445E+00 :EFG002: EFG = -1.86839 *10**21 V / m**2 V20 TOT/SRF= -1.61807 -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 0.93420 0.00000 0.00000 0.93420 0.00000 0.00000 0.00000 0.93420 0.00000 0.00000 0.93420 0.00000 0.00000 0.00000 -1.86839 0.00000 0.00000 -1.86839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63958E+00 :EFG003: EFG = 1.07414 *10**21 V / m**2 V20 TOT/SRF= 0.93023 -0.09387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53707 0.00000 0.00000 -0.53707 0.00000 0.00000 0.00000 -0.53707 0.00000 0.00000 -0.53707 0.00000 0.00000 0.00000 1.07414 0.00000 0.00000 1.07414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90264E-01 :EFG004: EFG = 3.49588 *10**21 V / m**2 V20 TOT/SRF= 3.02752 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.74794 0.00000 0.00000 -1.74794 0.00000 0.00000 0.00000 -1.74794 0.00000 0.00000 -1.74794 0.00000 0.00000 0.00000 3.49588 0.00000 0.00000 3.49588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.995 0.000 0.000 742.995 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 887.671 0.000 0.000 887.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6651553E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4213707E-02 :DEN : DENSITY INTEGRALS = -19163.403240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19834 -0.29150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63604 0.19834 -0.83438 v5,v5c,v5x -1.05182 -0.29150 -0.76031 :VZERY:v0,v0c,v0x -0.75302 0.00000 -0.75302 v5,v5c,v5x -0.75302 0.00000 -0.75302 :VZERX:v0,v0c,v0x 0.33472 0.96961 -0.63489 v5,v5c,v5x 0.33472 0.96961 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476585 -3.3476585 -3.3435558 -3.3435558 -3.3379238 :EIG00006: -3.3370526 -1.9686991 -1.9684568 -1.9679062 -1.9679062 :EIG00011: -1.9678489 -1.9678489 -1.9677058 -1.9676859 -1.9668749 :EIG00016: -1.9668292 -1.7312348 -1.7145712 -0.7940146 -0.6958890 :EIG00021: -0.5449566 -0.5449566 -0.5185787 -0.5099034 -0.5099034 :EIG00026: -0.4255074 -0.2544472 -0.1728759 0.2470145 0.2824668 :EIG00031: 0.2864826 0.3042315 0.3042315 0.3375035 0.3375035 :EIG00036: 0.3430231 0.3922566 0.4130761 0.4130761 0.4139570 :EIG00041: 0.4139570 0.4898099 0.5274823 0.5290755 0.5556596 :EIG00046: 0.5556596 0.5699749 0.6799920 0.7542091 0.7542091 :EIG00051: 0.7581133 0.7834964 0.8344136 0.8346762 0.8365748 :EIG00056: 0.8481715 0.8481715 0.8571478 0.8571478 0.8589841 :EIG00061: 0.8622612 0.8668583 0.8668583 0.8742537 0.8827870 :EIG00066: 0.8827870 0.9004818 0.9360810 0.9633988 0.9930838 :EIG00071: 1.0109601 1.0594851 1.0801234 1.0869891 1.0869891 :EIG00076: 1.1078223 1.1078223 1.1831400 1.2508894 1.2508894 :EIG00081: 1.2674760 1.3574346 1.4379277 1.4617777 1.4617777 :EIG00086: 1.5265159 1.5314079 1.5704432 1.5762995 1.5762995 :EIG00091: 1.6789375 1.6789375 1.6922431 1.7608231 1.8688205 :EIG00096: 1.9084897 1.9084897 1.9482929 1.9676310 1.9676310 :EIG00101: 1.9687753 1.9910113 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369574 0.421784 2.00000000 :BAN00039: 39 0.378272 0.439417 2.00000000 :BAN00040: 40 0.401585 0.441152 2.00000000 :BAN00041: 41 0.413957 0.458054 2.00000000 :BAN00042: 42 0.440392 0.494191 2.00000000 :BAN00043: 43 0.451219 0.527485 2.00000000 :BAN00044: 44 0.460411 0.546712 1.98159656 :BAN00045: 45 0.494200 0.557216 1.93418254 :BAN00046: 46 0.496286 0.557216 1.90550944 :BAN00047: 47 0.514507 0.657668 0.09554115 :BAN00048: 48 0.517697 0.681876 0.08317032 :BAN00049: 49 0.593222 0.754209 0.00000000 :BAN00050: 50 0.593690 0.754209 0.00000000 :BAN00051: 51 0.743725 0.835441 0.00000000 :BAN00052: 52 0.783496 0.836739 0.00000000 :BAN00053: 53 0.822227 0.842106 0.00000000 Energy to separate low and high energystates: 0.16779 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1951 0.0261 2.1183 4.3052 0.0000 1.3000 1.2750 1.1704 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3613 0.3958 6.1227 0.4810 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.957918 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602810.0174 0.0102 0.5398 1.0630 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3712 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5900 0.3955 0.0566 0.4678 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.813215 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 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.208760 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 0.3839 0.1630 1.6797 3.3658 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 -1.7069 4.7718 -0.5227 0.0198 -0.5696 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1569 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.483658 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.839722905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243323723 Ry :2S 001: 2S -59.167044975 Ry :2PP001: 2P* -50.869302628 Ry :2P 001: 2P -49.951876188 Ry :3S 001: 3S -5.836557318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.946 0.000 0.000 -582.946 :1S 002: 1S -860.072685223 Ry :2S 002: 2S -108.205042889 Ry :2PP002: 2P* -96.561606604 Ry :2P 002: 2P -93.874321086 Ry :3S 002: 3S -12.961876281 Ry :3PP002: 3P* -9.050834468 Ry :3P 002: 3P -8.681783148 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545061058 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.093 0.000 0.000 -766.093 :1S 004: 1S -2844.675705092 Ry :2S 004: 2S -451.659910768 Ry :2PP004: 2P* -425.874211933 Ry :2P 004: 2P -395.508861614 Ry :3S 004: 3S -95.664754072 Ry :3PP004: 3P* -84.798795335 Ry :3P 004: 3P -78.880308037 Ry :3DD004: 3D* -59.858473999 Ry :3D 004: 3D -58.592314892 Ry :4S 004: 4S -18.370581651 Ry :4PP004: 4P* -14.373765923 Ry :4P 004: 4P -13.115996125 Ry :4DD004: 4D* -6.567559949 Ry :4D 004: 4D -6.349442179 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866356 0.000000 14883.119230 14888.985586 :RTO002: 2 39.251922 0.000000 34991.571083 35030.823006 :RTO003: 3 15.201264 0.000000 304.049968 319.251232 :RTO004: 4 321.215399 0.000000 350518.816114 350840.031513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4131588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4299029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209061 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4956337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003531 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007196 :DIS : CHARGE DISTANCE ( 0.0022233 for atom 1 spin 1) 0.0008658 :BIG check (qbig,qrms,qtot) 0.741D-03 0.838D-03 0.866D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10986 DISTAN 0.0003829 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0007300 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0217 Expected 0.1300 Next 0.0853 All 1.0251 :INFO : Bounds 0.488D-01 0.200D+00 0.117D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.458 RED 1.022 PRED 0.130 NEXT 0.085 :INFO : DMIXM and Projections 0.488D-01 0.853D-01 :DIRP : |BROYD|= 0.157D-02 |PRATT|= 0.250D-03 ANGLE= 75.3 DEGREES :DIRB : |BROYD|= 0.346D-02 |PRATT|= 0.151D-02 ANGLE= 70.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4293107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259800 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209910 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4958236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.049 0.000 0.000 160.049 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 0.000 160.049 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 160.049000000 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 -------- --------- :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 = 0.55093E+00 :EFG001: EFG = 0.87193 *10**21 V / m**2 V20 TOT/SRF= 0.75512 -0.03480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43597 0.00000 0.00000 -0.43597 0.00000 0.00000 0.00000 -0.43597 0.00000 0.00000 -0.43597 0.00000 0.00000 0.00000 0.87193 0.00000 0.00000 0.87193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34443E+00 :EFG002: EFG = -1.83568 *10**21 V / m**2 V20 TOT/SRF= -1.58974 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91784 0.00000 0.00000 0.91784 0.00000 0.00000 0.00000 0.91784 0.00000 0.00000 0.91784 0.00000 0.00000 0.00000 -1.83568 0.00000 0.00000 -1.83568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.07843 *10**21 V / m**2 V20 TOT/SRF= 0.93395 -0.09379 V22 TOT/SRF= 0.00000 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 1.07843 0.00000 0.00000 1.07843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90284E-01 :EFG004: EFG = 3.51005 *10**21 V / m**2 V20 TOT/SRF= 3.03979 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 -1.75502 0.00000 0.00000 -1.75502 0.00000 0.00000 0.00000 3.51005 0.00000 0.00000 3.51005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.495 0.000 0.000 741.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.217 0.000 0.000 885.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557196E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652683E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214010E-02 :DEN : DENSITY INTEGRALS = -19163.409395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19842 -0.29140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63594 0.19842 -0.83436 v5,v5c,v5x -1.05178 -0.29140 -0.76038 :VZERY:v0,v0c,v0x -0.75301 0.00000 -0.75301 v5,v5c,v5x -0.75301 0.00000 -0.75301 :VZERX:v0,v0c,v0x 0.33470 0.96959 -0.63489 v5,v5c,v5x 0.33470 0.96959 -0.63489 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476524 -3.3476524 -3.3435497 -3.3435497 -3.3379842 :EIG00006: -3.3371130 -1.9687176 -1.9684752 -1.9679322 -1.9679322 :EIG00011: -1.9678749 -1.9678749 -1.9677238 -1.9677039 -1.9669043 :EIG00016: -1.9668587 -1.7311739 -1.7145100 -0.7939782 -0.6958542 :EIG00021: -0.5449077 -0.5449077 -0.5185291 -0.5098537 -0.5098537 :EIG00026: -0.4254643 -0.2544599 -0.1728962 0.2470273 0.2824399 :EIG00031: 0.2865075 0.3042640 0.3042640 0.3374808 0.3374808 :EIG00036: 0.3430264 0.3922658 0.4130546 0.4130546 0.4139876 :EIG00041: 0.4139876 0.4897651 0.5274957 0.5290349 0.5556304 :EIG00046: 0.5556304 0.5699892 0.6799823 0.7541859 0.7541859 :EIG00051: 0.7581268 0.7835299 0.8344144 0.8347581 0.8365766 :EIG00056: 0.8482458 0.8482458 0.8572247 0.8572247 0.8590625 :EIG00061: 0.8623258 0.8669428 0.8669428 0.8743346 0.8828659 :EIG00066: 0.8828659 0.9005112 0.9361426 0.9634346 0.9931132 :EIG00071: 1.0109962 1.0594906 1.0801250 1.0869970 1.0869970 :EIG00076: 1.1078443 1.1078443 1.1831416 1.2508971 1.2508971 :EIG00081: 1.2674845 1.3574308 1.4378987 1.4617821 1.4617821 :EIG00086: 1.5264958 1.5314115 1.5704158 1.5762894 1.5762894 :EIG00091: 1.6789458 1.6789458 1.6922369 1.7608158 1.8688157 :EIG00096: 1.9084773 1.9084773 1.9482964 1.9676248 1.9676248 :EIG00101: 1.9687841 1.9910313 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369565 0.421813 2.00000000 :BAN00039: 39 0.378284 0.439389 2.00000000 :BAN00040: 40 0.401617 0.441122 2.00000000 :BAN00041: 41 0.413988 0.458047 2.00000000 :BAN00042: 42 0.440370 0.494147 2.00000000 :BAN00043: 43 0.451194 0.527498 2.00000000 :BAN00044: 44 0.460399 0.546675 1.98162163 :BAN00045: 45 0.494197 0.557188 1.93419046 :BAN00046: 46 0.496266 0.557188 1.90558082 :BAN00047: 47 0.514505 0.657649 0.09549963 :BAN00048: 48 0.517679 0.681867 0.08310746 :BAN00049: 49 0.593215 0.754186 0.00000000 :BAN00050: 50 0.593682 0.754186 0.00000000 :BAN00051: 51 0.743706 0.835511 0.00000000 :BAN00052: 52 0.783530 0.836816 0.00000000 :BAN00053: 53 0.822282 0.842182 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1951 0.0261 2.1183 4.3052 0.0000 1.3001 1.2748 1.1703 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2371 6.0622 -3.3046 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3613 0.3958 6.1227 0.4810 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.937624 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.602810.0174 0.0102 0.5398 1.0630 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3712 9.9609 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5900 0.3955 0.0566 0.4678 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.815815 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3053 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208441 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 0.3839 0.1629 1.6796 3.3658 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 -1.7068 4.7717 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3640 0.3259 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.487627 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.839598603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243500338 Ry :2S 001: 2S -59.167128258 Ry :2PP001: 2P* -50.869397640 Ry :2P 001: 2P -49.951970166 Ry :3S 001: 3S -5.836572458 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.945 0.000 0.000 -581.945 :1S 002: 1S -860.072704989 Ry :2S 002: 2S -108.205065522 Ry :2PP002: 2P* -96.561628756 Ry :2P 002: 2P -93.874343300 Ry :3S 002: 3S -12.961900291 Ry :3PP002: 3P* -9.050858340 Ry :3P 002: 3P -8.681806978 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545037462 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.930 0.000 0.000 -763.930 :1S 004: 1S -2844.675626441 Ry :2S 004: 2S -451.659822883 Ry :2PP004: 2P* -425.874125931 Ry :2P 004: 2P -395.508774939 Ry :3S 004: 3S -95.664651650 Ry :3PP004: 3P* -84.798693603 Ry :3P 004: 3P -78.880205707 Ry :3DD004: 3D* -59.858373426 Ry :3D 004: 3D -58.592214087 Ry :4S 004: 4S -18.370476943 Ry :4PP004: 4P* -14.373662046 Ry :4P 004: 4P -13.115893058 Ry :4DD004: 4D* -6.567459441 Ry :4D 004: 4D -6.349342012 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866401 0.000000 14883.120848 14888.987249 :RTO002: 2 39.251952 0.000000 34991.570709 35030.822661 :RTO003: 3 15.201218 0.000000 304.050010 319.251227 :RTO004: 4 321.212044 0.000000 350518.817596 350840.029640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4133253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8257887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4293107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8259800 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4209910 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4958236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002641 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005080 :DIS : CHARGE DISTANCE ( 0.0021698 for atom 1 spin 1) 0.0007839 :BIG check (qbig,qrms,qtot) 0.723D-03 0.796D-03 0.784D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.11001 DISTAN 0.0003713 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0007010 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 0.9651 Expected 0.0853 Next 0.1849 All 0.9605 :INFO : Bounds 0.508D-01 0.200D+00 0.541D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 0.965 PRED 0.085 NEXT 0.185 :INFO : DMIXM and Projections 0.508D-01 0.185D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.259D-03 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.367D-02 |PRATT|= 0.151D-02 ANGLE= 70.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4273705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261330 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211713 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.550 0.000 0.000 159.550 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.287 0.000 0.000 121.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.550 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.287000000 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 = 0.55089E+00 :EFG001: EFG = 0.87540 *10**21 V / m**2 V20 TOT/SRF= 0.75812 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43770 0.00000 0.00000 -0.43770 0.00000 0.00000 0.00000 -0.43770 0.00000 0.00000 -0.43770 0.00000 0.00000 0.00000 0.87540 0.00000 0.00000 0.87540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82830 *10**21 V / m**2 V20 TOT/SRF= -1.58335 -0.02147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91415 0.00000 0.00000 0.91415 0.00000 0.00000 0.00000 0.91415 0.00000 0.00000 0.91415 0.00000 0.00000 0.00000 -1.82830 0.00000 0.00000 -1.82830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07936 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09373 V22 TOT/SRF= 0.00000 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 = 0.90300E-01 :EFG004: EFG = 3.50713 *10**21 V / m**2 V20 TOT/SRF= 3.03726 0.01228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75356 0.00000 0.00000 -1.75356 0.00000 0.00000 0.00000 -1.75356 0.00000 0.00000 -1.75356 0.00000 0.00000 0.00000 3.50713 0.00000 0.00000 3.50713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.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 883.155 0.000 0.000 883.155 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558636E-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 0.4214732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214732E-02 :DEN : DENSITY INTEGRALS = -19163.450742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19851 -0.83432 v5,v5c,v5x -1.05166 -0.29129 -0.76037 :VZERY:v0,v0c,v0x -0.75298 0.00000 -0.75298 v5,v5c,v5x -0.75298 0.00000 -0.75298 :VZERX:v0,v0c,v0x 0.33463 0.96949 -0.63486 v5,v5c,v5x 0.33463 0.96949 -0.63486 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475816 -3.3475816 -3.3434785 -3.3434785 -3.3379289 :EIG00006: -3.3370577 -1.9687386 -1.9684963 -1.9679555 -1.9679555 :EIG00011: -1.9678982 -1.9678982 -1.9677450 -1.9677251 -1.9669289 :EIG00016: -1.9668833 -1.7310247 -1.7143579 -0.7938910 -0.6957719 :EIG00021: -0.5447977 -0.5447977 -0.5184148 -0.5097391 -0.5097391 :EIG00026: -0.4253647 -0.2544820 -0.1729372 0.2470553 0.2824064 :EIG00031: 0.2865672 0.3043337 0.3043337 0.3374877 0.3374877 :EIG00036: 0.3430469 0.3923079 0.4130480 0.4130480 0.4140654 :EIG00041: 0.4140654 0.4897895 0.5275554 0.5290410 0.5556487 :EIG00046: 0.5556487 0.5700505 0.6799756 0.7541864 0.7541864 :EIG00051: 0.7581851 0.7836404 0.8344339 0.8349811 0.8365886 :EIG00056: 0.8484728 0.8484728 0.8574515 0.8574515 0.8592907 :EIG00061: 0.8625203 0.8671914 0.8671914 0.8745645 0.8831096 :EIG00066: 0.8831096 0.9005689 0.9363346 0.9635066 0.9932287 :EIG00071: 1.0110669 1.0595162 1.0801428 1.0870149 1.0870149 :EIG00076: 1.1078980 1.1078980 1.1831447 1.2509196 1.2509196 :EIG00081: 1.2675226 1.3574323 1.4378531 1.4617863 1.4617863 :EIG00086: 1.5264842 1.5314093 1.5703794 1.5762861 1.5762861 :EIG00091: 1.6789605 1.6789605 1.6922297 1.7608135 1.8688103 :EIG00096: 1.9084703 1.9084703 1.9483097 1.9676068 1.9676068 :EIG00101: 1.9687980 1.9910858 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369567 0.421890 2.00000000 :BAN00039: 39 0.378323 0.439411 2.00000000 :BAN00040: 40 0.401692 0.441142 2.00000000 :BAN00041: 41 0.414065 0.458089 2.00000000 :BAN00042: 42 0.440394 0.494175 2.00000000 :BAN00043: 43 0.451204 0.527558 2.00000000 :BAN00044: 44 0.460387 0.546679 1.98162682 :BAN00045: 45 0.494247 0.557206 1.93414198 :BAN00046: 46 0.496301 0.557206 1.90561108 :BAN00047: 47 0.514526 0.657652 0.09549265 :BAN00048: 48 0.517710 0.681864 0.08312747 :BAN00049: 49 0.593261 0.754186 0.00000000 :BAN00050: 50 0.593728 0.754186 0.00000000 :BAN00051: 51 0.743714 0.835712 0.00000000 :BAN00052: 52 0.783640 0.837036 0.00000000 :BAN00053: 53 0.822449 0.842400 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1945 0.0261 2.1184 4.3052 0.0000 1.3001 1.2746 1.1702 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3614 0.3958 6.1221 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.934078 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.821709 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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209148 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498858 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7716 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3279 0.3641 0.3259 0.1567 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.489096 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.836056943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243424110 Ry :2S 001: 2S -59.167037991 Ry :2PP001: 2P* -50.869308480 Ry :2P 001: 2P -49.951880921 Ry :3S 001: 3S -5.836502787 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.457 0.000 0.000 -581.457 :1S 002: 1S -860.072721332 Ry :2S 002: 2S -108.205084777 Ry :2PP002: 2P* -96.561647691 Ry :2P 002: 2P -93.874362278 Ry :3S 002: 3S -12.961921003 Ry :3PP002: 3P* -9.050879282 Ry :3P 002: 3P -8.681828036 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.166 0.000 0.000 -762.166 :1S 004: 1S -2844.675179985 Ry :2S 004: 2S -451.659380714 Ry :2PP004: 2P* -425.873682629 Ry :2P 004: 2P -395.508332033 Ry :3S 004: 3S -95.664228071 Ry :3PP004: 3P* -84.798268896 Ry :3P 004: 3P -78.879782664 Ry :3DD004: 3D* -59.857946735 Ry :3D 004: 3D -58.591787879 Ry :4S 004: 4S -18.370127554 Ry :4PP004: 4P* -14.373317740 Ry :4P 004: 4P -13.115555171 Ry :4DD004: 4D* -6.567136144 Ry :4D 004: 4D -6.349020998 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866309 0.000000 14883.120239 14888.986548 :RTO002: 2 39.251885 0.000000 34991.570269 35030.822154 :RTO003: 3 15.200880 0.000000 304.049972 319.250853 :RTO004: 4 321.201244 0.000000 350518.808274 350840.009518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260234 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212443 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4273705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261330 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211713 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001962 :DIS : CHARGE DISTANCE ( 0.0015507 for atom 1 spin 1) 0.0005020 :BIG check (qbig,qrms,qtot) 0.517D-03 0.557D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10949 DISTAN 0.0003298 :CHARG: CLM CHARGE TOTAL 7.36651 DISTAN 0.0005896 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.8649 Expected 0.1849 Next 0.2046 All 0.8425 :INFO : Bounds 0.603D-01 0.200D+00 0.489D+00 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 3.526 RED 0.865 PRED 0.185 NEXT 0.205 :INFO : DMIXM and Projections 0.603D-01 0.205D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.271D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.151D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4271698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211998 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.134 0.000 0.000 159.134 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.989 0.000 0.000 120.989 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.134 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.989 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.134000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.989000000 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 = 0.55090E+00 :EFG001: EFG = 0.87700 *10**21 V / m**2 V20 TOT/SRF= 0.75950 -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 -0.43850 0.00000 0.00000 -0.43850 0.00000 0.00000 0.00000 -0.43850 0.00000 0.00000 -0.43850 0.00000 0.00000 0.00000 0.87700 0.00000 0.00000 0.87700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83182 *10**21 V / m**2 V20 TOT/SRF= -1.58641 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91591 0.00000 0.00000 0.91591 0.00000 0.00000 0.00000 0.91591 0.00000 0.00000 0.91591 0.00000 0.00000 0.00000 -1.83182 0.00000 0.00000 -1.83182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.07996 *10**21 V / m**2 V20 TOT/SRF= 0.93527 -0.09373 V22 TOT/SRF= 0.00000 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 1.07996 0.00000 0.00000 1.07996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90288E-01 :EFG004: EFG = 3.50829 *10**21 V / m**2 V20 TOT/SRF= 3.03827 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75414 0.00000 0.00000 -1.75414 0.00000 0.00000 0.00000 -1.75414 0.00000 0.00000 -1.75414 0.00000 0.00000 0.00000 3.50829 0.00000 0.00000 3.50829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.841 0.000 0.000 740.841 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.106 0.000 0.000 883.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558276E-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 0.4214969E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214969E-02 :DEN : DENSITY INTEGRALS = -19163.449164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19852 -0.83432 v5,v5c,v5x -1.05164 -0.29127 -0.76036 :VZERY:v0,v0c,v0x -0.75297 0.00000 -0.75297 v5,v5c,v5x -0.75297 0.00000 -0.75297 :VZERX:v0,v0c,v0x 0.33462 0.96947 -0.63485 v5,v5c,v5x 0.33462 0.96947 -0.63485 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475752 -3.3475752 -3.3434721 -3.3434721 -3.3379257 :EIG00006: -3.3370545 -1.9687323 -1.9684900 -1.9679481 -1.9679481 :EIG00011: -1.9678908 -1.9678908 -1.9677387 -1.9677188 -1.9669211 :EIG00016: -1.9668754 -1.7310351 -1.7143684 -0.7938942 -0.6957724 :EIG00021: -0.5448082 -0.5448082 -0.5184237 -0.5097499 -0.5097499 :EIG00026: -0.4253708 -0.2544820 -0.1729373 0.2470526 0.2824065 :EIG00031: 0.2865632 0.3043305 0.3043305 0.3374899 0.3374899 :EIG00036: 0.3430484 0.3923138 0.4130498 0.4130498 0.4140646 :EIG00041: 0.4140646 0.4897931 0.5275626 0.5290433 0.5556515 :EIG00046: 0.5556515 0.5700573 0.6799733 0.7541863 0.7541863 :EIG00051: 0.7581780 0.7836313 0.8344343 0.8349693 0.8365846 :EIG00056: 0.8484597 0.8484597 0.8574402 0.8574402 0.8592787 :EIG00061: 0.8625107 0.8671799 0.8671799 0.8745542 0.8830965 :EIG00066: 0.8830965 0.9005590 0.9363256 0.9634988 0.9932215 :EIG00071: 1.0110567 1.0595135 1.0801401 1.0870107 1.0870107 :EIG00076: 1.1078915 1.1078915 1.1831403 1.2509157 1.2509157 :EIG00081: 1.2675182 1.3574289 1.4378507 1.4617816 1.4617816 :EIG00086: 1.5264832 1.5314017 1.5703773 1.5762836 1.5762836 :EIG00091: 1.6789558 1.6789558 1.6922290 1.7608087 1.8688075 :EIG00096: 1.9084655 1.9084655 1.9483036 1.9676031 1.9676031 :EIG00101: 1.9687923 1.9910798 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369568 0.421888 2.00000000 :BAN00039: 39 0.378323 0.439415 2.00000000 :BAN00040: 40 0.401691 0.441145 2.00000000 :BAN00041: 41 0.414065 0.458094 2.00000000 :BAN00042: 42 0.440398 0.494179 2.00000000 :BAN00043: 43 0.451206 0.527565 2.00000000 :BAN00044: 44 0.460386 0.546681 1.98162641 :BAN00045: 45 0.494253 0.557209 1.93413765 :BAN00046: 46 0.496305 0.557209 1.90561099 :BAN00047: 47 0.514530 0.657653 0.09549464 :BAN00048: 48 0.517714 0.681862 0.08313031 :BAN00049: 49 0.593266 0.754186 0.00000000 :BAN00050: 50 0.593733 0.754186 0.00000000 :BAN00051: 51 0.743713 0.835701 0.00000000 :BAN00052: 52 0.783631 0.837024 0.00000000 :BAN00053: 53 0.822439 0.842388 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1944 0.0261 2.1184 4.3052 0.0000 1.3001 1.2745 1.1702 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3614 0.3958 6.1220 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.933166 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.821748 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421222 :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 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209108 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 1.6796 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 -1.7067 4.7716 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3279 0.3641 0.3259 0.1567 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.489240 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.835976470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243435902 Ry :2S 001: 2S -59.167045219 Ry :2PP001: 2P* -50.869316492 Ry :2P 001: 2P -49.951888859 Ry :3S 001: 3S -5.836497751 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.615 0.000 0.000 -581.615 :1S 002: 1S -860.072705849 Ry :2S 002: 2S -108.205071677 Ry :2PP002: 2P* -96.561634153 Ry :2P 002: 2P -93.874348798 Ry :3S 002: 3S -12.961913445 Ry :3PP002: 3P* -9.050871785 Ry :3P 002: 3P -8.681820641 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544878109 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.111 0.000 0.000 -762.111 :1S 004: 1S -2844.675212625 Ry :2S 004: 2S -451.659409211 Ry :2PP004: 2P* -425.873711960 Ry :2P 004: 2P -395.508361065 Ry :3S 004: 3S -95.664249710 Ry :3PP004: 3P* -84.798290881 Ry :3P 004: 3P -78.879804297 Ry :3DD004: 3D* -59.857969280 Ry :3D 004: 3D -58.591810301 Ry :4S 004: 4S -18.370142274 Ry :4PP004: 4P* -14.373332290 Ry :4P 004: 4P -13.115569434 Ry :4DD004: 4D* -6.567149937 Ry :4D 004: 4D -6.349034702 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866251 0.000000 14883.120498 14888.986749 :RTO002: 2 39.251752 0.000000 34991.570200 35030.821952 :RTO003: 3 15.200835 0.000000 304.049973 319.250808 :RTO004: 4 321.201434 0.000000 350518.809498 350840.010932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212225 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4271698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211998 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001355 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001756 :DIS : CHARGE DISTANCE ( 0.0014861 for atom 1 spin 1) 0.0004808 :BIG check (qbig,qrms,qtot) 0.495D-03 0.533D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.0003119 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005760 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9615 Expected 0.2046 Next 0.1599 All 0.9759 :INFO : Bounds 0.617D-01 0.200D+00 0.625D+00 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.962 PRED 0.205 NEXT 0.160 :INFO : DMIXM and Projections 0.617D-01 0.160D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.281D-03 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.152D-02 ANGLE= 65.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4263137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213073 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.226 0.000 0.000 159.226 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.995 0.000 0.000 120.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.226 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.995000000 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 = 0.55091E+00 :EFG001: EFG = 0.88177 *10**21 V / m**2 V20 TOT/SRF= 0.76364 -0.03478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44089 0.00000 0.00000 -0.44089 0.00000 0.00000 0.00000 -0.44089 0.00000 0.00000 -0.44089 0.00000 0.00000 0.00000 0.88177 0.00000 0.00000 0.88177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84319 *10**21 V / m**2 V20 TOT/SRF= -1.59625 -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 0.92160 0.00000 0.00000 0.92160 0.00000 0.00000 0.00000 0.92160 0.00000 0.00000 0.92160 0.00000 0.00000 0.00000 -1.84319 0.00000 0.00000 -1.84319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08121 *10**21 V / m**2 V20 TOT/SRF= 0.93636 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54061 0.00000 0.00000 -0.54061 0.00000 0.00000 0.00000 -0.54061 0.00000 0.00000 -0.54061 0.00000 0.00000 0.00000 1.08121 0.00000 0.00000 1.08121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90244E-01 :EFG004: EFG = 3.51056 *10**21 V / m**2 V20 TOT/SRF= 3.04023 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75528 0.00000 0.00000 -1.75528 0.00000 0.00000 0.00000 -1.75528 0.00000 0.00000 -1.75528 0.00000 0.00000 0.00000 3.51056 0.00000 0.00000 3.51056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.572 0.000 0.000 742.572 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.802 0.000 0.000 882.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4017502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557463E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654588E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654588E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215674E-02 :DEN : DENSITY INTEGRALS = -19163.440606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19853 -0.83430 v5,v5c,v5x -1.05155 -0.29120 -0.76035 :VZERY:v0,v0c,v0x -0.75296 0.00000 -0.75296 v5,v5c,v5x -0.75296 0.00000 -0.75296 :VZERX:v0,v0c,v0x 0.33458 0.96941 -0.63483 v5,v5c,v5x 0.33458 0.96941 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475741 -3.3475741 -3.3434710 -3.3434710 -3.3379291 :EIG00006: -3.3370579 -1.9687078 -1.9684654 -1.9679189 -1.9679189 :EIG00011: -1.9678616 -1.9678616 -1.9677143 -1.9676944 -1.9668900 :EIG00016: -1.9668444 -1.7310772 -1.7144108 -0.7939198 -0.6957934 :EIG00021: -0.5448519 -0.5448519 -0.5184593 -0.5097947 -0.5097947 :EIG00026: -0.4254005 -0.2544849 -0.1729400 0.2470314 0.2824029 :EIG00031: 0.2865335 0.3043045 0.3043045 0.3374870 0.3374870 :EIG00036: 0.3430422 0.3923182 0.4130483 0.4130483 0.4140439 :EIG00041: 0.4140439 0.4897923 0.5275685 0.5290406 0.5556497 :EIG00046: 0.5556497 0.5700597 0.6799589 0.7541766 0.7541766 :EIG00051: 0.7581435 0.7835901 0.8344252 0.8349187 0.8365663 :EIG00056: 0.8484029 0.8484029 0.8573917 0.8573917 0.8592267 :EIG00061: 0.8624700 0.8671302 0.8671302 0.8745094 0.8830393 :EIG00066: 0.8830393 0.9005169 0.9362841 0.9634657 0.9931862 :EIG00071: 1.0110138 1.0594958 1.0801244 1.0869893 1.0869893 :EIG00076: 1.1078613 1.1078613 1.1831190 1.2508944 1.2508944 :EIG00081: 1.2674928 1.3574105 1.4378378 1.4617596 1.4617596 :EIG00086: 1.5264713 1.5313719 1.5703652 1.5762677 1.5762677 :EIG00091: 1.6789312 1.6789312 1.6922234 1.7607835 1.8687920 :EIG00096: 1.9084419 1.9084419 1.9482751 1.9675842 1.9675842 :EIG00101: 1.9687667 1.9910492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369563 0.421864 2.00000000 :BAN00039: 39 0.378311 0.439414 2.00000000 :BAN00040: 40 0.401668 0.441146 2.00000000 :BAN00041: 41 0.414044 0.458096 2.00000000 :BAN00042: 42 0.440398 0.494179 2.00000000 :BAN00043: 43 0.451203 0.527571 2.00000000 :BAN00044: 44 0.460379 0.546679 1.98162353 :BAN00045: 45 0.494258 0.557207 1.93412706 :BAN00046: 46 0.496306 0.557207 1.90560418 :BAN00047: 47 0.514527 0.657644 0.09550524 :BAN00048: 48 0.517713 0.681849 0.08313999 :BAN00049: 49 0.593266 0.754177 0.00000000 :BAN00050: 50 0.593733 0.754177 0.00000000 :BAN00051: 51 0.743701 0.835654 0.00000000 :BAN00052: 52 0.783590 0.836971 0.00000000 :BAN00053: 53 0.822394 0.842337 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1943 0.0261 2.1184 4.3052 0.0000 1.3001 1.2745 1.1702 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1219 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.932006 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.821112 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421185 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 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 0.1629 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3279 0.3641 0.3259 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.489744 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.836505809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243454162 Ry :2S 001: 2S -59.167077137 Ry :2PP001: 2P* -50.869347456 Ry :2P 001: 2P -49.951919895 Ry :3S 001: 3S -5.836500042 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.746 0.000 0.000 -582.746 :1S 002: 1S -860.072649099 Ry :2S 002: 2S -108.205022513 Ry :2PP002: 2P* -96.561583545 Ry :2P 002: 2P -93.874298379 Ry :3S 002: 3S -12.961883784 Ry :3PP002: 3P* -9.050842360 Ry :3P 002: 3P -8.681791598 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544909779 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.811 0.000 0.000 -761.811 :1S 004: 1S -2844.675363073 Ry :2S 004: 2S -451.659541295 Ry :2PP004: 2P* -425.873847733 Ry :2P 004: 2P -395.508495513 Ry :3S 004: 3S -95.664350869 Ry :3PP004: 3P* -84.798393614 Ry :3P 004: 3P -78.879905390 Ry :3DD004: 3D* -59.858074573 Ry :3D 004: 3D -58.591915027 Ry :4S 004: 4S -18.370208753 Ry :4PP004: 4P* -14.373397817 Ry :4P 004: 4P -13.115633425 Ry :4DD004: 4D* -6.567211310 Ry :4D 004: 4D -6.349095594 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866046 0.000000 14883.120936 14888.986982 :RTO002: 2 39.251090 0.000000 34991.569775 35030.820865 :RTO003: 3 15.200761 0.000000 304.050016 319.250778 :RTO004: 4 321.201985 0.000000 350518.815175 350840.017160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211847 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4263137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213073 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001248 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0013566 for atom 1 spin 1) 0.0004392 :BIG check (qbig,qrms,qtot) 0.452D-03 0.488D-03 0.439D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10782 DISTAN 0.0002517 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005443 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.8788 Expected 0.1599 Next 0.1541 All 0.9399 :INFO : Bounds 0.657D-01 0.200D+00 0.649D+00 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 0.879 PRED 0.160 NEXT 0.154 :INFO : DMIXM and Projections 0.657D-01 0.154D+00 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.258D-03 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.646D-03 |PRATT|= 0.152D-02 ANGLE= 81.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4260737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262598 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.826 0.000 0.000 159.826 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.991 0.000 0.000 120.991 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.826 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.991 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.826000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.991000000 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 = 0.55091E+00 :EFG001: EFG = 0.88136 *10**21 V / m**2 V20 TOT/SRF= 0.76328 -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 -0.44068 0.00000 0.00000 -0.44068 0.00000 0.00000 0.00000 -0.44068 0.00000 0.00000 -0.44068 0.00000 0.00000 0.00000 0.88136 0.00000 0.00000 0.88136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84666 *10**21 V / m**2 V20 TOT/SRF= -1.59926 -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 0.92333 0.00000 0.00000 0.92333 0.00000 0.00000 0.00000 0.92333 0.00000 0.00000 0.92333 0.00000 0.00000 0.00000 -1.84666 0.00000 0.00000 -1.84666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90240E-01 :EFG004: EFG = 3.50905 *10**21 V / m**2 V20 TOT/SRF= 3.03892 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 3.50905 0.00000 0.00000 3.50905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.954 0.000 0.000 742.954 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 882.960 0.000 0.000 882.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215661E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215661E-02 :DEN : DENSITY INTEGRALS = -19163.442228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63576 0.19854 -0.83429 v5,v5c,v5x -1.05154 -0.29120 -0.76034 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33457 0.96939 -0.63482 v5,v5c,v5x 0.33457 0.96939 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475829 -3.3475829 -3.3434798 -3.3434798 -3.3379320 :EIG00006: -3.3370607 -1.9687079 -1.9684656 -1.9679178 -1.9679178 :EIG00011: -1.9678605 -1.9678605 -1.9677145 -1.9676946 -1.9668885 :EIG00016: -1.9668428 -1.7310701 -1.7144034 -0.7939238 -0.6958011 :EIG00021: -0.5448483 -0.5448483 -0.5184550 -0.5097905 -0.5097905 :EIG00026: -0.4253997 -0.2544891 -0.1729447 0.2470251 0.2823979 :EIG00031: 0.2865268 0.3042990 0.3042990 0.3374815 0.3374815 :EIG00036: 0.3430354 0.3923098 0.4130428 0.4130428 0.4140375 :EIG00041: 0.4140375 0.4897880 0.5275597 0.5290364 0.5556443 :EIG00046: 0.5556443 0.5700503 0.6799544 0.7541716 0.7541716 :EIG00051: 0.7581431 0.7835941 0.8344187 0.8349307 0.8365636 :EIG00056: 0.8484160 0.8484160 0.8574041 0.8574041 0.8592394 :EIG00061: 0.8624801 0.8671443 0.8671443 0.8745217 0.8830534 :EIG00066: 0.8830534 0.9005166 0.9362937 0.9634664 0.9931904 :EIG00071: 1.0110147 1.0594924 1.0801219 1.0869859 1.0869859 :EIG00076: 1.1078600 1.1078600 1.1831152 1.2508909 1.2508909 :EIG00081: 1.2674895 1.3574068 1.4378333 1.4617561 1.4617561 :EIG00086: 1.5264655 1.5313684 1.5703601 1.5762630 1.5762630 :EIG00091: 1.6789268 1.6789268 1.6922182 1.7607794 1.8687876 :EIG00096: 1.9084374 1.9084374 1.9482722 1.9675789 1.9675789 :EIG00101: 1.9687631 1.9910467 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369557 0.421858 2.00000000 :BAN00039: 39 0.378305 0.439409 2.00000000 :BAN00040: 40 0.401662 0.441140 2.00000000 :BAN00041: 41 0.414037 0.458089 2.00000000 :BAN00042: 42 0.440392 0.494174 2.00000000 :BAN00043: 43 0.451198 0.527562 2.00000000 :BAN00044: 44 0.460373 0.546675 1.98162123 :BAN00045: 45 0.494250 0.557202 1.93412684 :BAN00046: 46 0.496300 0.557202 1.90559791 :BAN00047: 47 0.514520 0.657639 0.09550921 :BAN00048: 48 0.517706 0.681844 0.08314481 :BAN00049: 49 0.593258 0.754172 0.00000000 :BAN00050: 50 0.593726 0.754172 0.00000000 :BAN00051: 51 0.743696 0.835664 0.00000000 :BAN00052: 52 0.783594 0.836983 0.00000000 :BAN00053: 53 0.822402 0.842349 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1943 0.0261 2.1184 4.3052 0.0000 1.3001 1.2745 1.1702 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1219 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.933686 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0631 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.820789 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421205 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209096 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498921 :PCS004: PARTIAL 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 -1.7067 4.7716 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.489373 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.836763401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243449601 Ry :2S 001: 2S -59.167082716 Ry :2PP001: 2P* -50.869351841 Ry :2P 001: 2P -49.951924385 Ry :3S 001: 3S -5.836507244 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.001 0.000 0.000 -583.001 :1S 002: 1S -860.072648917 Ry :2S 002: 2S -108.205022266 Ry :2PP002: 2P* -96.561583342 Ry :2P 002: 2P -93.874298170 Ry :3S 002: 3S -12.961882817 Ry :3PP002: 3P* -9.050841430 Ry :3P 002: 3P -8.681790672 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544926730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.961 0.000 0.000 -761.961 :1S 004: 1S -2844.675342130 Ry :2S 004: 2S -451.659518777 Ry :2PP004: 2P* -425.873825496 Ry :2P 004: 2P -395.508473174 Ry :3S 004: 3S -95.664326881 Ry :3PP004: 3P* -84.798369686 Ry :3P 004: 3P -78.879881440 Ry :3DD004: 3D* -59.858050724 Ry :3D 004: 3D -58.591891163 Ry :4S 004: 4S -18.370187514 Ry :4PP004: 4P* -14.373376907 Ry :4P 004: 4P -13.115612898 Ry :4DD004: 4D* -6.567191723 Ry :4D 004: 4D -6.349076147 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866037 0.000000 14883.120842 14888.986879 :RTO002: 2 39.250972 0.000000 34991.569792 35030.820764 :RTO003: 3 15.200788 0.000000 304.050029 319.250817 :RTO004: 4 321.200976 0.000000 350518.814892 350840.015868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212047 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4260737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262598 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002405 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0013618 for atom 1 spin 1) 0.0004432 :BIG check (qbig,qrms,qtot) 0.454D-03 0.491D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10755 DISTAN 0.0002432 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005446 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.9836 Expected 0.1541 Next 0.0954 All 0.9995 :INFO : Bounds 0.657D-01 0.200D+00 0.105D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.984 PRED 0.154 NEXT 0.095 :INFO : DMIXM and Projections 0.657D-01 0.954D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.262D-03 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.152D-02 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4256709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213183 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.953 0.000 0.000 159.953 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.999 0.000 0.000 120.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.953 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.999 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.999000000 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 = 0.55089E+00 :EFG001: EFG = 0.88245 *10**21 V / m**2 V20 TOT/SRF= 0.76422 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44122 0.00000 0.00000 -0.44122 0.00000 0.00000 0.00000 -0.44122 0.00000 0.00000 -0.44122 0.00000 0.00000 0.00000 0.88245 0.00000 0.00000 0.88245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85728 *10**21 V / m**2 V20 TOT/SRF= -1.60845 -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 0.92864 0.00000 0.00000 0.92864 0.00000 0.00000 0.00000 0.92864 0.00000 0.00000 0.92864 0.00000 0.00000 0.00000 -1.85728 0.00000 0.00000 -1.85728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08139 *10**21 V / m**2 V20 TOT/SRF= 0.93651 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54069 0.00000 0.00000 -0.54069 0.00000 0.00000 0.00000 -0.54069 0.00000 0.00000 -0.54069 0.00000 0.00000 0.00000 1.08139 0.00000 0.00000 1.08139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90238E-01 :EFG004: EFG = 3.50890 *10**21 V / m**2 V20 TOT/SRF= 3.03880 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75445 0.00000 0.00000 -1.75445 0.00000 0.00000 0.00000 -1.75445 0.00000 0.00000 -1.75445 0.00000 0.00000 0.00000 3.50890 0.00000 0.00000 3.50890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.938 0.000 0.000 742.938 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 884.383 0.000 0.000 884.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3555227E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654270E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215409E-02 :DEN : DENSITY INTEGRALS = -19163.448779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05153 -0.29120 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33455 0.96937 -0.63482 v5,v5c,v5x 0.33455 0.96937 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475842 -3.3475842 -3.3434811 -3.3434811 -3.3379378 :EIG00006: -3.3370665 -1.9687088 -1.9684664 -1.9679159 -1.9679159 :EIG00011: -1.9678586 -1.9678586 -1.9677153 -1.9676954 -1.9668855 :EIG00016: -1.9668398 -1.7310473 -1.7143795 -0.7939294 -0.6958147 :EIG00021: -0.5448319 -0.5448319 -0.5184430 -0.5097723 -0.5097723 :EIG00026: -0.4253959 -0.2544996 -0.1729534 0.2470163 0.2823879 :EIG00031: 0.2865167 0.3042914 0.3042914 0.3374707 0.3374707 :EIG00036: 0.3430255 0.3923014 0.4130310 0.4130310 0.4140275 :EIG00041: 0.4140275 0.4897805 0.5275561 0.5290302 0.5556346 :EIG00046: 0.5556346 0.5700472 0.6799475 0.7541651 0.7541651 :EIG00051: 0.7581502 0.7836122 0.8344109 0.8349689 0.8365581 :EIG00056: 0.8484612 0.8484612 0.8574410 0.8574410 0.8592797 :EIG00061: 0.8625076 0.8671852 0.8671852 0.8745573 0.8831014 :EIG00066: 0.8831014 0.9005248 0.9363242 0.9634735 0.9932070 :EIG00071: 1.0110260 1.0594861 1.0801195 1.0869810 1.0869810 :EIG00076: 1.1078612 1.1078612 1.1831108 1.2508861 1.2508861 :EIG00081: 1.2674852 1.3574037 1.4378295 1.4617528 1.4617528 :EIG00086: 1.5264554 1.5313628 1.5703476 1.5762533 1.5762533 :EIG00091: 1.6789225 1.6789225 1.6921991 1.7607765 1.8687765 :EIG00096: 1.9084291 1.9084291 1.9482712 1.9675714 1.9675714 :EIG00101: 1.9687568 1.9910473 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369549 0.421848 2.00000000 :BAN00039: 39 0.378296 0.439400 2.00000000 :BAN00040: 40 0.401652 0.441129 2.00000000 :BAN00041: 41 0.414028 0.458081 2.00000000 :BAN00042: 42 0.440382 0.494167 2.00000000 :BAN00043: 43 0.451191 0.527559 2.00000000 :BAN00044: 44 0.460365 0.546668 1.98161932 :BAN00045: 45 0.494244 0.557192 1.93412867 :BAN00046: 46 0.496293 0.557192 1.90559491 :BAN00047: 47 0.514513 0.657634 0.09550574 :BAN00048: 48 0.517700 0.681838 0.08314167 :BAN00049: 49 0.593253 0.754165 0.00000000 :BAN00050: 50 0.593720 0.754165 0.00000000 :BAN00051: 51 0.743693 0.835698 0.00000000 :BAN00052: 52 0.783612 0.837023 0.00000000 :BAN00053: 53 0.822429 0.842388 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1943 0.0261 2.1184 4.3052 0.0000 1.3001 1.2745 1.1701 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1219 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.931474 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.819898 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421259 :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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209144 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498850 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3259 0.1567 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.487613 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.836921775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243446956 Ry :2S 001: 2S -59.167079576 Ry :2PP001: 2P* -50.869348792 Ry :2P 001: 2P -49.951921324 Ry :3S 001: 3S -5.836509388 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.936 0.000 0.000 -582.936 :1S 002: 1S -860.072655325 Ry :2S 002: 2S -108.205028572 Ry :2PP002: 2P* -96.561589920 Ry :2P 002: 2P -93.874304713 Ry :3S 002: 3S -12.961881293 Ry :3PP002: 3P* -9.050839928 Ry :3P 002: 3P -8.681789041 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544948588 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.255 0.000 0.000 -763.255 :1S 004: 1S -2844.675259595 Ry :2S 004: 2S -451.659434861 Ry :2PP004: 2P* -425.873741757 Ry :2P 004: 2P -395.508389367 Ry :3S 004: 3S -95.664244502 Ry :3PP004: 3P* -84.798287176 Ry :3P 004: 3P -78.879799208 Ry :3DD004: 3D* -59.857967928 Ry :3D 004: 3D -58.591808438 Ry :4S 004: 4S -18.370121572 Ry :4PP004: 4P* -14.373312143 Ry :4P 004: 4P -13.115549612 Ry :4DD004: 4D* -6.567131707 Ry :4D 004: 4D -6.349016645 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866120 0.000000 14883.120832 14888.986952 :RTO002: 2 39.250726 0.000000 34991.570295 35030.821022 :RTO003: 3 15.200848 0.000000 304.050030 319.250878 :RTO004: 4 321.198496 0.000000 350518.813008 350840.011504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212589 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4256709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213183 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000468 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001518 :DIS : CHARGE DISTANCE ( 0.0013062 for atom 1 spin 1) 0.0004485 :BIG check (qbig,qrms,qtot) 0.435D-03 0.476D-03 0.449D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0002296 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0005215 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.9506 Expected 0.0954 Next 0.0844 All 0.9570 :INFO : Bounds 0.687D-01 0.200D+00 0.119D+01 0.687D-01 :DIRM : MEMORY 8/8 RESCALE 4.437 RED 0.951 PRED 0.095 NEXT 0.084 :INFO : DMIXM and Projections 0.687D-01 0.844D-01 :DIRP : |BROYD|= 0.633D-03 |PRATT|= 0.271D-03 ANGLE= 80.9 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.153D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4255346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213237 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.002 0.000 0.000 160.002 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.128 0.000 0.000 121.128 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.002 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.128 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.128000000 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 = 0.55088E+00 :EFG001: EFG = 0.88405 *10**21 V / m**2 V20 TOT/SRF= 0.76561 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44202 0.00000 0.00000 -0.44202 0.00000 0.00000 0.00000 -0.44202 0.00000 0.00000 -0.44202 0.00000 0.00000 0.00000 0.88405 0.00000 0.00000 0.88405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.85913 *10**21 V / m**2 V20 TOT/SRF= -1.61005 -0.02162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92957 0.00000 0.00000 0.92957 0.00000 0.00000 0.00000 0.92957 0.00000 0.00000 0.92957 0.00000 0.00000 0.00000 -1.85913 0.00000 0.00000 -1.85913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08220 *10**21 V / m**2 V20 TOT/SRF= 0.93722 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54110 0.00000 0.00000 -0.54110 0.00000 0.00000 0.00000 -0.54110 0.00000 0.00000 -0.54110 0.00000 0.00000 0.00000 1.08220 0.00000 0.00000 1.08220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90232E-01 :EFG004: EFG = 3.51185 *10**21 V / m**2 V20 TOT/SRF= 3.04135 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75592 0.00000 0.00000 -1.75592 0.00000 0.00000 0.00000 -1.75592 0.00000 0.00000 -1.75592 0.00000 0.00000 0.00000 3.51185 0.00000 0.00000 3.51185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.754 0.000 0.000 742.754 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 885.195 0.000 0.000 885.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3554866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654176E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215269E-02 :DEN : DENSITY INTEGRALS = -19163.448948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05152 -0.29119 -0.76033 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33454 0.96936 -0.63482 v5,v5c,v5x 0.33454 0.96936 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475708 -3.3475708 -3.3434676 -3.3434676 -3.3379381 :EIG00006: -3.3370668 -1.9687024 -1.9684601 -1.9679090 -1.9679090 :EIG00011: -1.9678517 -1.9678517 -1.9677089 -1.9676890 -1.9668784 :EIG00016: -1.9668327 -1.7310513 -1.7143835 -0.7939352 -0.6958206 :EIG00021: -0.5448355 -0.5448355 -0.5184495 -0.5097758 -0.5097758 :EIG00026: -0.4254022 -0.2545015 -0.1729530 0.2470137 0.2823873 :EIG00031: 0.2865110 0.3042863 0.3042863 0.3374692 0.3374692 :EIG00036: 0.3430263 0.3923086 0.4130296 0.4130296 0.4140230 :EIG00041: 0.4140230 0.4897799 0.5275683 0.5290304 0.5556344 :EIG00046: 0.5556344 0.5700596 0.6799454 0.7541655 0.7541655 :EIG00051: 0.7581476 0.7836085 0.8344134 0.8349658 0.8365534 :EIG00056: 0.8484600 0.8484600 0.8574364 0.8574364 0.8592765 :EIG00061: 0.8625016 0.8671808 0.8671808 0.8745527 0.8831004 :EIG00066: 0.8831004 0.9005212 0.9363209 0.9634696 0.9932026 :EIG00071: 1.0110229 1.0594814 1.0801164 1.0869767 1.0869767 :EIG00076: 1.1078560 1.1078560 1.1831081 1.2508824 1.2508824 :EIG00081: 1.2674795 1.3574020 1.4378302 1.4617503 1.4617503 :EIG00086: 1.5264529 1.5313577 1.5703417 1.5762484 1.5762484 :EIG00091: 1.6789198 1.6789198 1.6921919 1.7607738 1.8687705 :EIG00096: 1.9084234 1.9084234 1.9482673 1.9675693 1.9675693 :EIG00101: 1.9687513 1.9910435 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369550 0.421843 2.00000000 :BAN00039: 39 0.378295 0.439401 2.00000000 :BAN00040: 40 0.401646 0.441128 2.00000000 :BAN00041: 41 0.414023 0.458086 2.00000000 :BAN00042: 42 0.440382 0.494166 2.00000000 :BAN00043: 43 0.451192 0.527571 2.00000000 :BAN00044: 44 0.460365 0.546668 1.98162324 :BAN00045: 45 0.494252 0.557191 1.93413188 :BAN00046: 46 0.496297 0.557191 1.90560827 :BAN00047: 47 0.514519 0.657636 0.09550145 :BAN00048: 48 0.517703 0.681837 0.08313515 :BAN00049: 49 0.593261 0.754166 0.00000000 :BAN00050: 50 0.593727 0.754166 0.00000000 :BAN00051: 51 0.743693 0.835694 0.00000000 :BAN00052: 52 0.783608 0.837021 0.00000000 :BAN00053: 53 0.822426 0.842385 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04031 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1942 0.0261 2.1184 4.3052 0.0000 1.3001 1.2744 1.1701 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1218 0.4811 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.927027 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603010.0174 0.0102 0.5399 1.0632 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5902 0.3955 0.0566 0.4678 0.0099 0.4769 :VZZ002: EFG INSIDE SPHERE 2 = -1.819603 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209031 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498854 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3278 0.3641 0.3259 0.1567 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.487009 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.836803765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243430336 Ry :2S 001: 2S -59.167060724 Ry :2PP001: 2P* -50.869330134 Ry :2P 001: 2P -49.951902649 Ry :3S 001: 3S -5.836499675 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.772 0.000 0.000 -582.772 :1S 002: 1S -860.072649452 Ry :2S 002: 2S -108.205023811 Ry :2PP002: 2P* -96.561585089 Ry :2P 002: 2P -93.874299891 Ry :3S 002: 3S -12.961874366 Ry :3PP002: 3P* -9.050832989 Ry :3P 002: 3P -8.681782052 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954089 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.981 0.000 0.000 -763.981 :1S 004: 1S -2844.675273761 Ry :2S 004: 2S -451.659445403 Ry :2PP004: 2P* -425.873753009 Ry :2P 004: 2P -395.508400364 Ry :3S 004: 3S -95.664249778 Ry :3PP004: 3P* -84.798292709 Ry :3P 004: 3P -78.879804505 Ry :3DD004: 3D* -59.857973860 Ry :3D 004: 3D -58.591814282 Ry :4S 004: 4S -18.370124010 Ry :4PP004: 4P* -14.373314627 Ry :4P 004: 4P -13.115552100 Ry :4DD004: 4D* -6.567134286 Ry :4D 004: 4D -6.349019229 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866174 0.000000 14883.120707 14888.986882 :RTO002: 2 39.250503 0.000000 34991.570509 35030.821013 :RTO003: 3 15.200852 0.000000 304.050026 319.250878 :RTO004: 4 321.198373 0.000000 350518.813694 350840.012067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8260009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212676 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4255346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213237 :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 = 0.0012354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000423 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001541 :DIS : CHARGE DISTANCE ( 0.0012354 for atom 1 spin 1) 0.0004374 :BIG check (qbig,qrms,qtot) 0.412D-03 0.455D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10630 DISTAN 0.0002271 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0004939 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9685 Expected 0.0844 Next 0.6204 All 0.9487 :INFO : Bounds 0.724D-01 0.200D+00 0.161D+00 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 4.656 RED 0.968 PRED 0.084 NEXT 0.620 :INFO : DMIXM and Projections 0.724D-01 0.620D+00 :DIRP : |BROYD|= 0.400D-02 |PRATT|= 0.297D-03 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.998D-02 |PRATT|= 0.153D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215371 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.982 0.000 0.000 159.982 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.214 0.000 0.000 121.214 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.982 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.214 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.214000000 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 = 0.55090E+00 :EFG001: EFG = 0.90286 *10**21 V / m**2 V20 TOT/SRF= 0.78190 -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 -0.45143 0.00000 0.00000 -0.45143 0.00000 0.00000 0.00000 -0.45143 0.00000 0.00000 -0.45143 0.00000 0.00000 0.00000 0.90286 0.00000 0.00000 0.90286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85287 *10**21 V / m**2 V20 TOT/SRF= -1.60463 -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 0.92644 0.00000 0.00000 0.92644 0.00000 0.00000 0.00000 0.92644 0.00000 0.00000 0.92644 0.00000 0.00000 0.00000 -1.85287 0.00000 0.00000 -1.85287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63942E+00 :EFG003: EFG = 1.08977 *10**21 V / m**2 V20 TOT/SRF= 0.94377 -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 -0.54488 0.00000 0.00000 -0.54488 0.00000 0.00000 0.00000 -0.54488 0.00000 0.00000 -0.54488 0.00000 0.00000 0.00000 1.08977 0.00000 0.00000 1.08977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90115E-01 :EFG004: EFG = 3.53769 *10**21 V / m**2 V20 TOT/SRF= 3.06373 0.01220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76884 0.00000 0.00000 -1.76884 0.00000 0.00000 0.00000 -1.76884 0.00000 0.00000 -1.76884 0.00000 0.00000 0.00000 3.53769 0.00000 0.00000 3.53769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.967 0.000 0.000 741.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.675 0.000 0.000 887.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3998801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3998801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557072E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215449E-02 :DEN : DENSITY INTEGRALS = -19163.435700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19854 -0.83425 v5,v5c,v5x -1.05123 -0.29084 -0.76039 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :VZERX:v0,v0c,v0x 0.33443 0.96923 -0.63480 v5,v5c,v5x 0.33443 0.96923 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473513 -3.3473513 -3.3432475 -3.3432475 -3.3378546 :EIG00006: -3.3369833 -1.9686420 -1.9683997 -1.9678461 -1.9678461 :EIG00011: -1.9677888 -1.9677888 -1.9676478 -1.9676278 -1.9668150 :EIG00016: -1.9667693 -1.7311609 -1.7144933 -0.7940313 -0.6959128 :EIG00021: -0.5449464 -0.5449464 -0.5185549 -0.5098877 -0.5098877 :EIG00026: -0.4254963 -0.2544819 -0.1729347 0.2469682 0.2824158 :EIG00031: 0.2864053 0.3041947 0.3041947 0.3375127 0.3375127 :EIG00036: 0.3430788 0.3924892 0.4130749 0.4130749 0.4139526 :EIG00041: 0.4139526 0.4898492 0.5277898 0.5290794 0.5557089 :EIG00046: 0.5557089 0.5702761 0.6799148 0.7541899 0.7541899 :EIG00051: 0.7580814 0.7835033 0.8344900 0.8348402 0.8365119 :EIG00056: 0.8483293 0.8483293 0.8573103 0.8573103 0.8591482 :EIG00061: 0.8623911 0.8670532 0.8670532 0.8744335 0.8829698 :EIG00066: 0.8829698 0.9004131 0.9362268 0.9633837 0.9931081 :EIG00071: 1.0109144 1.0594556 1.0800595 1.0869332 1.0869332 :EIG00076: 1.1077792 1.1077792 1.1830561 1.2508335 1.2508335 :EIG00081: 1.2674050 1.3573806 1.4378165 1.4617120 1.4617120 :EIG00086: 1.5264612 1.5312765 1.5703045 1.5762235 1.5762235 :EIG00091: 1.6788591 1.6788591 1.6922035 1.7607278 1.8687276 :EIG00096: 1.9083688 1.9083688 1.9481940 1.9675324 1.9675324 :EIG00101: 1.9686866 1.9909836 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421759 2.00000000 :BAN00039: 39 0.378299 0.439488 2.00000000 :BAN00040: 40 0.401567 0.441207 2.00000000 :BAN00041: 41 0.413953 0.458236 2.00000000 :BAN00042: 42 0.440474 0.494239 2.00000000 :BAN00043: 43 0.451254 0.527792 2.00000000 :BAN00044: 44 0.460373 0.546704 1.98165860 :BAN00045: 45 0.494377 0.557262 1.93405255 :BAN00046: 46 0.496416 0.557262 1.90573073 :BAN00047: 47 0.514643 0.657678 0.09545843 :BAN00048: 48 0.517818 0.681825 0.08309969 :BAN00049: 49 0.593417 0.754190 0.00000000 :BAN00050: 50 0.593882 0.754190 0.00000000 :BAN00051: 51 0.743709 0.835579 0.00000000 :BAN00052: 52 0.783503 0.836894 0.00000000 :BAN00053: 53 0.822321 0.842262 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4236 6.1929 0.0261 2.1184 4.3052 0.0000 1.3001 1.2737 1.1697 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1206 0.4812 0.0200 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.887643 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603210.0174 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3715 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4679 0.0099 0.4770 :VZZ002: EFG INSIDE SPHERE 2 = -1.822665 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3053 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.207794 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 1.6796 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 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.486386 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.834592377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1675196887 = 26.1742427345 sum_i Sigma_oo(i)*n(i)/2= 81.9217043008 *n/2= 81.9458695229 :EORB -0.702404531694 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243286233 Ry :2S 001: 2S -59.166882203 Ry :2PP001: 2P* -50.869156100 Ry :2P 001: 2P -49.951728219 Ry :3S 001: 3S -5.836320526 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.184 0.000 0.000 -582.184 :1S 002: 1S -860.072562969 Ry :2S 002: 2S -108.204950858 Ry :2PP002: 2P* -96.561510148 Ry :2P 002: 2P -93.874225209 Ry :3S 002: 3S -12.961810598 Ry :3PP002: 3P* -9.050769170 Ry :3P 002: 3P -8.681718283 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545077169 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.119 0.000 0.000 -766.119 :1S 004: 1S -2844.675650661 Ry :2S 004: 2S -451.659772041 Ry :2PP004: 2P* -425.874089727 Ry :2P 004: 2P -395.508733463 Ry :3S 004: 3S -95.664493087 Ry :3PP004: 3P* -84.798540231 Ry :3P 004: 3P -78.880047714 Ry :3DD004: 3D* -59.858228223 Ry :3D 004: 3D -58.592067141 Ry :4S 004: 4S -18.370281956 Ry :4PP004: 4P* -14.373470651 Ry :4P 004: 4P -13.115704776 Ry :4DD004: 4D* -6.567281568 Ry :4D 004: 4D -6.349165473 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865729 0.000000 14883.120712 14888.986441 :RTO002: 2 39.248424 0.000000 34991.570809 35030.819233 :RTO003: 3 15.200801 0.000000 304.050100 319.250901 :RTO004: 4 321.199637 0.000000 350518.828402 350840.028039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213141 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215371 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002375 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003565 :DIS : CHARGE DISTANCE ( 0.0003741 for atom 2 spin 1) 0.0003142 :BIG check (qbig,qrms,qtot) 0.125D-03 0.226D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10313 DISTAN 0.0002806 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002595 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9495 Expected 0.6204 Next 0.9690 All 0.5641 :INFO : Bounds 0.128D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.394 RED 0.950 PRED 0.620 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.920D-03 |PRATT|= 0.493D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.199D-02 |PRATT|= 0.123D-02 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214899 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.483325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.783 0.000 0.000 159.783 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.556 0.000 0.000 121.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.783 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.556000000 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 = 0.55093E+00 :EFG001: EFG = 0.89439 *10**21 V / m**2 V20 TOT/SRF= 0.77456 -0.03452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44719 0.00000 0.00000 -0.44719 0.00000 0.00000 0.00000 -0.44719 0.00000 0.00000 -0.44719 0.00000 0.00000 0.00000 0.89439 0.00000 0.00000 0.89439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84567 *10**21 V / m**2 V20 TOT/SRF= -1.59840 -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 0.92283 0.00000 0.00000 0.92283 0.00000 0.00000 0.00000 0.92283 0.00000 0.00000 0.92283 0.00000 0.00000 0.00000 -1.84567 0.00000 0.00000 -1.84567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63942E+00 :EFG003: EFG = 1.08844 *10**21 V / m**2 V20 TOT/SRF= 0.94261 -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 -0.54422 0.00000 0.00000 -0.54422 0.00000 0.00000 0.00000 -0.54422 0.00000 0.00000 -0.54422 0.00000 0.00000 0.00000 1.08844 0.00000 0.00000 1.08844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90116E-01 :EFG004: EFG = 3.53524 *10**21 V / m**2 V20 TOT/SRF= 3.06161 0.01219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76762 0.00000 0.00000 -1.76762 0.00000 0.00000 0.00000 -1.76762 0.00000 0.00000 -1.76762 0.00000 0.00000 0.00000 3.53524 0.00000 0.00000 3.53524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.853 0.000 0.000 741.853 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.462 0.000 0.000 887.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655528E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655528E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215092E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215092E-02 :DEN : DENSITY INTEGRALS = -19163.427466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19852 -0.83426 v5,v5c,v5x -1.05123 -0.29081 -0.76041 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33444 0.96926 -0.63482 v5,v5c,v5x 0.33444 0.96926 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473617 -3.3473617 -3.3432580 -3.3432580 -3.3378404 :EIG00006: -3.3369691 -1.9686682 -1.9684258 -1.9678730 -1.9678730 :EIG00011: -1.9678157 -1.9678157 -1.9676737 -1.9676538 -1.9668424 :EIG00016: -1.9667967 -1.7311837 -1.7145165 -0.7940508 -0.6959349 :EIG00021: -0.5449638 -0.5449638 -0.5185701 -0.5099057 -0.5099057 :EIG00026: -0.4255121 -0.2544748 -0.1729314 0.2469619 0.2824294 :EIG00031: 0.2863899 0.3041777 0.3041777 0.3375188 0.3375188 :EIG00036: 0.3430801 0.3924905 0.4130825 0.4130825 0.4139342 :EIG00041: 0.4139342 0.4898622 0.5277843 0.5290891 0.5557179 :EIG00046: 0.5557179 0.5702675 0.6799149 0.7541900 0.7541900 :EIG00051: 0.7580761 0.7834862 0.8344925 0.8348049 0.8365147 :EIG00056: 0.8482923 0.8482923 0.8572753 0.8572753 0.8591116 :EIG00061: 0.8623634 0.8670150 0.8670150 0.8743974 0.8829299 :EIG00066: 0.8829299 0.9004026 0.9361997 0.9633730 0.9930912 :EIG00071: 1.0109021 1.0594608 1.0800539 1.0869350 1.0869350 :EIG00076: 1.1077735 1.1077735 1.1830567 1.2508304 1.2508304 :EIG00081: 1.2674012 1.3573850 1.4378235 1.4617149 1.4617149 :EIG00086: 1.5264653 1.5312800 1.5703128 1.5762318 1.5762318 :EIG00091: 1.6788547 1.6788547 1.6922227 1.7607323 1.8687357 :EIG00096: 1.9083767 1.9083767 1.9481941 1.9675357 1.9675357 :EIG00101: 1.9686889 1.9909779 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421740 2.00000000 :BAN00039: 39 0.378293 0.439497 2.00000000 :BAN00040: 40 0.401549 0.441219 2.00000000 :BAN00041: 41 0.413934 0.458239 2.00000000 :BAN00042: 42 0.440484 0.494252 2.00000000 :BAN00043: 43 0.451258 0.527787 2.00000000 :BAN00044: 44 0.460376 0.546711 1.98165294 :BAN00045: 45 0.494382 0.557270 1.93404495 :BAN00046: 46 0.496420 0.557270 1.90571680 :BAN00047: 47 0.514644 0.657680 0.09547085 :BAN00048: 48 0.517821 0.681825 0.08311446 :BAN00049: 49 0.593418 0.754190 0.00000000 :BAN00050: 50 0.593883 0.754190 0.00000000 :BAN00051: 51 0.743708 0.835548 0.00000000 :BAN00052: 52 0.783486 0.836858 0.00000000 :BAN00053: 53 0.822295 0.842227 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1912 0.0261 2.1185 4.3053 0.0000 1.2974 1.2707 1.1700 2.4532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3044 0.0723 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1189 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.832197 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.604110.0174 0.0102 0.5402 1.0639 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3715 9.9608 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5912 0.3956 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.807583 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421449 :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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3258 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208262 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499293 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3841 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3278 0.3642 0.3258 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.507218 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830388698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243324249 Ry :2S 001: 2S -59.166912385 Ry :2PP001: 2P* -50.869187557 Ry :2P 001: 2P -49.951759560 Ry :3S 001: 3S -5.836324314 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.178 0.000 0.000 -582.178 :1S 002: 1S -860.072607595 Ry :2S 002: 2S -108.204989432 Ry :2PP002: 2P* -96.561549661 Ry :2P 002: 2P -93.874264597 Ry :3S 002: 3S -12.961839283 Ry :3PP002: 3P* -9.050797617 Ry :3P 002: 3P -8.681746500 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545124916 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.921 0.000 0.000 -765.921 :1S 004: 1S -2844.675701752 Ry :2S 004: 2S -451.659827973 Ry :2PP004: 2P* -425.874144698 Ry :2P 004: 2P -395.508788778 Ry :3S 004: 3S -95.664554845 Ry :3PP004: 3P* -84.798601748 Ry :3P 004: 3P -78.880109356 Ry :3DD004: 3D* -59.858289370 Ry :3D 004: 3D -58.592128356 Ry :4S 004: 4S -18.370336999 Ry :4PP004: 4P* -14.373524894 Ry :4P 004: 4P -13.115758087 Ry :4DD004: 4D* -6.567332590 Ry :4D 004: 4D -6.349216152 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866605 0.000000 14883.121207 14888.987812 :RTO002: 2 39.253505 0.000000 34991.570947 35030.824452 :RTO003: 3 15.200956 0.000000 304.050120 319.251076 :RTO004: 4 321.203114 0.000000 350518.828683 350840.031797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8270408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214899 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002260 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002997 :DIS : CHARGE DISTANCE ( 0.0011951 for atom 1 spin 1) 0.0005495 :BIG check (qbig,qrms,qtot) 0.398D-03 0.474D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10388 DISTAN 0.0002720 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002981 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 1.0626 Expected 0.9690 Next 0.5188 All 1.1231 :INFO : Bounds 0.919D-01 0.200D+00 0.193D+00 0.919D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 1.063 PRED 0.969 NEXT 0.519 :INFO : DMIXM and Projections 0.919D-01 0.519D+00 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.410D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.122D-02 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213880 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.675 0.000 0.000 159.675 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.541 0.000 0.000 121.541 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 0.000 159.675 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.541 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 159.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.541000000 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 = 0.55085E+00 :EFG001: EFG = 0.88197 *10**21 V / m**2 V20 TOT/SRF= 0.76381 -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 -0.44099 0.00000 0.00000 -0.44099 0.00000 0.00000 0.00000 -0.44099 0.00000 0.00000 -0.44099 0.00000 0.00000 0.00000 0.88197 0.00000 0.00000 0.88197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.83662 *10**21 V / m**2 V20 TOT/SRF= -1.59056 -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 0.91831 0.00000 0.00000 0.91831 0.00000 0.00000 0.00000 0.91831 0.00000 0.00000 0.91831 0.00000 0.00000 0.00000 -1.83662 0.00000 0.00000 -1.83662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08577 *10**21 V / m**2 V20 TOT/SRF= 0.94030 -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 -0.54289 0.00000 0.00000 -0.54289 0.00000 0.00000 0.00000 -0.54289 0.00000 0.00000 -0.54289 0.00000 0.00000 0.00000 1.08577 0.00000 0.00000 1.08577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90205E-01 :EFG004: EFG = 3.52768 *10**21 V / m**2 V20 TOT/SRF= 3.05506 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76384 0.00000 0.00000 -1.76384 0.00000 0.00000 0.00000 -1.76384 0.00000 0.00000 -1.76384 0.00000 0.00000 0.00000 3.52768 0.00000 0.00000 3.52768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.061 0.000 0.000 741.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.627 0.000 0.000 886.627 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654593E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214614E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214614E-02 :DEN : DENSITY INTEGRALS = -19163.448487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63573 0.19855 -0.83428 v5,v5c,v5x -1.05141 -0.29101 -0.76040 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96933 -0.63483 v5,v5c,v5x 0.33449 0.96933 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474417 -3.3474417 -3.3433380 -3.3433380 -3.3378684 :EIG00006: -3.3369971 -1.9686880 -1.9684456 -1.9678979 -1.9678979 :EIG00011: -1.9678406 -1.9678406 -1.9676937 -1.9676738 -1.9668692 :EIG00016: -1.9668235 -1.7310741 -1.7144065 -0.7939575 -0.6958402 :EIG00021: -0.5448575 -0.5448575 -0.5184776 -0.5097982 -0.5097982 :EIG00026: -0.4254262 -0.2544953 -0.1729470 0.2470119 0.2824063 :EIG00031: 0.2864870 0.3042665 0.3042665 0.3374940 0.3374940 :EIG00036: 0.3430618 0.3924044 0.4130513 0.4130513 0.4140129 :EIG00041: 0.4140129 0.4898271 0.5276925 0.5290665 0.5556775 :EIG00046: 0.5556775 0.5701804 0.6799381 0.7541859 0.7541859 :EIG00051: 0.7581398 0.7835812 0.8344623 0.8349417 0.8365403 :EIG00056: 0.8484354 0.8484354 0.8574067 0.8574067 0.8592481 :EIG00061: 0.8624725 0.8671515 0.8671515 0.8745258 0.8830765 :EIG00066: 0.8830765 0.9004965 0.9363042 0.9634520 0.9931763 :EIG00071: 1.0110002 1.0594799 1.0800987 1.0869663 1.0869663 :EIG00076: 1.1078360 1.1078360 1.1830998 1.2508711 1.2508711 :EIG00081: 1.2674578 1.3574023 1.4378289 1.4617450 1.4617450 :EIG00086: 1.5264535 1.5313362 1.5703135 1.5762396 1.5762396 :EIG00091: 1.6789082 1.6789082 1.6921985 1.7607639 1.8687549 :EIG00096: 1.9084023 1.9084023 1.9482479 1.9675626 1.9675626 :EIG00101: 1.9687337 1.9910345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369583 0.421827 2.00000000 :BAN00039: 39 0.378313 0.439454 2.00000000 :BAN00040: 40 0.401632 0.441172 2.00000000 :BAN00041: 41 0.414013 0.458169 2.00000000 :BAN00042: 42 0.440433 0.494216 2.00000000 :BAN00043: 43 0.451232 0.527695 2.00000000 :BAN00044: 44 0.460377 0.546696 1.98163782 :BAN00045: 45 0.494351 0.557232 1.93409362 :BAN00046: 46 0.496367 0.557232 1.90567006 :BAN00047: 47 0.514589 0.657668 0.09547848 :BAN00048: 48 0.517771 0.681839 0.08312003 :BAN00049: 49 0.593354 0.754186 0.00000000 :BAN00050: 50 0.593820 0.754186 0.00000000 :BAN00051: 51 0.743711 0.835672 0.00000000 :BAN00052: 52 0.783581 0.836996 0.00000000 :BAN00053: 53 0.822405 0.842361 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1918 0.0261 2.1185 4.3053 0.0000 1.2974 1.2710 1.1701 2.4533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1194 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.846551 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.604010.0174 0.0102 0.5402 1.0638 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5912 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806903 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.208916 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499128 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.507952 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829618364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243335879 Ry :2S 001: 2S -59.166920349 Ry :2PP001: 2P* -50.869194787 Ry :2P 001: 2P -49.951766874 Ry :3S 001: 3S -5.836384415 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.585 0.000 0.000 -581.585 :1S 002: 1S -860.072645108 Ry :2S 002: 2S -108.205022842 Ry :2PP002: 2P* -96.561583928 Ry :2P 002: 2P -93.874298755 Ry :3S 002: 3S -12.961862729 Ry :3PP002: 3P* -9.050821097 Ry :3P 002: 3P -8.681769859 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544982309 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.259 0.000 0.000 -765.259 :1S 004: 1S -2844.675382703 Ry :2S 004: 2S -451.659536891 Ry :2PP004: 2P* -425.873847969 Ry :2P 004: 2P -395.508494076 Ry :3S 004: 3S -95.664312595 Ry :3PP004: 3P* -84.798356979 Ry :3P 004: 3P -78.879867292 Ry :3DD004: 3D* -59.858040485 Ry :3D 004: 3D -58.591880390 Ry :4S 004: 4S -18.370158331 Ry :4PP004: 4P* -14.373348452 Ry :4P 004: 4P -13.115584956 Ry :4DD004: 4D* -6.567165715 Ry :4D 004: 4D -6.349050363 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867192 0.000000 14883.120293 14888.987485 :RTO002: 2 39.254332 0.000000 34991.570881 35030.825213 :RTO003: 3 15.200888 0.000000 304.050039 319.250927 :RTO004: 4 321.200347 0.000000 350518.818668 350840.019015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213845 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213880 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000748 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000759 :DIS : CHARGE DISTANCE ( 0.0007903 for atom 1 spin 1) 0.0003508 :BIG check (qbig,qrms,qtot) 0.263D-03 0.326D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10559 DISTAN 0.0001747 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0002050 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.6655 Expected 0.5188 Next 0.6144 All 0.6831 :INFO : Bounds 0.135D+00 0.200D+00 0.163D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.665 PRED 0.519 NEXT 0.614 :INFO : DMIXM and Projections 0.135D+00 0.614D+00 :DIRP : |BROYD|= 0.715D-03 |PRATT|= 0.375D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.122D-02 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430598 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214071 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.476 0.000 0.000 159.476 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 0.000 159.476 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 159.476000000 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 -------- --------- :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 = 0.55076E+00 :EFG001: EFG = 0.86810 *10**21 V / m**2 V20 TOT/SRF= 0.75179 -0.03468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43405 0.00000 0.00000 -0.43405 0.00000 0.00000 0.00000 -0.43405 0.00000 0.00000 -0.43405 0.00000 0.00000 0.00000 0.86810 0.00000 0.00000 0.86810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.82855 *10**21 V / m**2 V20 TOT/SRF= -1.58357 -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 0.91427 0.00000 0.00000 0.91427 0.00000 0.00000 0.00000 0.91427 0.00000 0.00000 0.91427 0.00000 0.00000 0.00000 -1.82855 0.00000 0.00000 -1.82855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08539 *10**21 V / m**2 V20 TOT/SRF= 0.93998 -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 -0.54270 0.00000 0.00000 -0.54270 0.00000 0.00000 0.00000 -0.54270 0.00000 0.00000 -0.54270 0.00000 0.00000 0.00000 1.08539 0.00000 0.00000 1.08539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90243E-01 :EFG004: EFG = 3.52863 *10**21 V / m**2 V20 TOT/SRF= 3.05589 0.01229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76432 0.00000 0.00000 -1.76432 0.00000 0.00000 0.00000 -1.76432 0.00000 0.00000 -1.76432 0.00000 0.00000 0.00000 3.52863 0.00000 0.00000 3.52863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.484 0.000 0.000 741.484 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 886.288 0.000 0.000 886.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4007343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4007343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3559422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654671E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214646E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214646E-02 :DEN : DENSITY INTEGRALS = -19163.464832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19860 -0.83427 v5,v5c,v5x -1.05150 -0.29110 -0.76039 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63483 v5,v5c,v5x 0.33449 0.96931 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474547 -3.3474547 -3.3433508 -3.3433508 -3.3378321 :EIG00006: -3.3369607 -1.9686422 -1.9683999 -1.9678551 -1.9678551 :EIG00011: -1.9677978 -1.9677978 -1.9676480 -1.9676280 -1.9668274 :EIG00016: -1.9667817 -1.7310125 -1.7143447 -0.7939006 -0.6957789 :EIG00021: -0.5448002 -0.5448002 -0.5184289 -0.5097404 -0.5097404 :EIG00026: -0.4253785 -0.2545095 -0.1729499 0.2470406 0.2823959 :EIG00031: 0.2865438 0.3043192 0.3043192 0.3374895 0.3374895 :EIG00036: 0.3430517 0.3923621 0.4130388 0.4130388 0.4140651 :EIG00041: 0.4140651 0.4898338 0.5276616 0.5290774 0.5556681 :EIG00046: 0.5556681 0.5701509 0.6799507 0.7541996 0.7541996 :EIG00051: 0.7581758 0.7836303 0.8344483 0.8350195 0.8365468 :EIG00056: 0.8485148 0.8485148 0.8574814 0.8574814 0.8593258 :EIG00061: 0.8625341 0.8672299 0.8672299 0.8746021 0.8831592 :EIG00066: 0.8831592 0.9005443 0.9363638 0.9634945 0.9932206 :EIG00071: 1.0110506 1.0594840 1.0801255 1.0869735 1.0869735 :EIG00076: 1.1078627 1.1078627 1.1831228 1.2508913 1.2508913 :EIG00081: 1.2674852 1.3574033 1.4378284 1.4617540 1.4617540 :EIG00086: 1.5264377 1.5313596 1.5702977 1.5762304 1.5762304 :EIG00091: 1.6789373 1.6789373 1.6921712 1.7607723 1.8687544 :EIG00096: 1.9083997 1.9083997 1.9482726 1.9675734 1.9675734 :EIG00101: 1.9687491 1.9910589 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369579 0.421882 2.00000000 :BAN00039: 39 0.378329 0.439447 2.00000000 :BAN00040: 40 0.401683 0.441156 2.00000000 :BAN00041: 41 0.414065 0.458143 2.00000000 :BAN00042: 42 0.440414 0.494223 2.00000000 :BAN00043: 43 0.451235 0.527664 2.00000000 :BAN00044: 44 0.460382 0.546709 1.98161572 :BAN00045: 45 0.494328 0.557223 1.93411216 :BAN00046: 46 0.496359 0.557223 1.90561526 :BAN00047: 47 0.514566 0.657673 0.09550003 :BAN00048: 48 0.517760 0.681849 0.08315684 :BAN00049: 49 0.593342 0.754200 0.00000000 :BAN00050: 50 0.593808 0.754200 0.00000000 :BAN00051: 51 0.743728 0.835742 0.00000000 :BAN00052: 52 0.783630 0.837073 0.00000000 :BAN00053: 53 0.822467 0.842436 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1918 0.0261 2.1185 4.3054 0.0000 1.2973 1.2712 1.1702 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3617 0.3958 6.1194 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.861252 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.603910.0174 0.0102 0.5401 1.0638 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3913 1.5911 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.806739 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 -0.6977 0.1706 -0.5861 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209176 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 1.6796 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.509964 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827277438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243261477 Ry :2S 001: 2S -59.166843859 Ry :2PP001: 2P* -50.869117238 Ry :2P 001: 2P -49.951689443 Ry :3S 001: 3S -5.836375747 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.715 0.000 0.000 -581.715 :1S 002: 1S -860.072579048 Ry :2S 002: 2S -108.204965264 Ry :2PP002: 2P* -96.561525150 Ry :2P 002: 2P -93.874240140 Ry :3S 002: 3S -12.961816068 Ry :3PP002: 3P* -9.050774762 Ry :3P 002: 3P -8.681723812 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544893015 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.989 0.000 0.000 -764.989 :1S 004: 1S -2844.675258142 Ry :2S 004: 2S -451.659414864 Ry :2PP004: 2P* -425.873725429 Ry :2P 004: 2P -395.508371722 Ry :3S 004: 3S -95.664196266 Ry :3PP004: 3P* -84.798240323 Ry :3P 004: 3P -78.879751066 Ry :3DD004: 3D* -59.857923295 Ry :3D 004: 3D -58.591763330 Ry :4S 004: 4S -18.370058311 Ry :4PP004: 4P* -14.373249448 Ry :4P 004: 4P -13.115487257 Ry :4DD004: 4D* -6.567070938 Ry :4D 004: 4D -6.348956047 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867705 0.000000 14883.118902 14888.986608 :RTO002: 2 39.253766 0.000000 34991.570239 35030.824005 :RTO003: 3 15.200778 0.000000 304.050012 319.250790 :RTO004: 4 321.198283 0.000000 350518.816425 350840.014707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8269130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213192 :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= 12.4245329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430598 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214071 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001086 :DIS : CHARGE DISTANCE ( 0.0004571 for atom 1 spin 1) 0.0002371 :BIG check (qbig,qrms,qtot) 0.152D-03 0.202D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10581 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0001384 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.7083 Expected 0.6144 Next 0.3330 All 0.6809 :INFO : Bounds 0.200D+00 0.200D+00 0.300D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 0.708 PRED 0.614 NEXT 0.333 :INFO : DMIXM and Projections 0.200D+00 0.333D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.399D-03 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.123D-02 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.477984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.769 0.000 0.000 159.769 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 0.000 159.769 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 159.769000000 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 -------- --------- :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 = 0.55068E+00 :EFG001: EFG = 0.84258 *10**21 V / m**2 V20 TOT/SRF= 0.72969 -0.03489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42129 0.00000 0.00000 -0.42129 0.00000 0.00000 0.00000 -0.42129 0.00000 0.00000 -0.42129 0.00000 0.00000 0.00000 0.84258 0.00000 0.00000 0.84258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.83099 *10**21 V / m**2 V20 TOT/SRF= -1.58568 -0.02161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91549 0.00000 0.00000 0.91549 0.00000 0.00000 0.00000 0.91549 0.00000 0.00000 0.91549 0.00000 0.00000 0.00000 -1.83099 0.00000 0.00000 -1.83099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63959E+00 :EFG003: EFG = 1.08230 *10**21 V / m**2 V20 TOT/SRF= 0.93730 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54115 0.00000 0.00000 -0.54115 0.00000 0.00000 0.00000 -0.54115 0.00000 0.00000 -0.54115 0.00000 0.00000 0.00000 1.08230 0.00000 0.00000 1.08230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90277E-01 :EFG004: EFG = 3.52401 *10**21 V / m**2 V20 TOT/SRF= 3.05188 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76200 0.00000 0.00000 -1.76200 0.00000 0.00000 0.00000 -1.76200 0.00000 0.00000 -1.76200 0.00000 0.00000 0.00000 3.52401 0.00000 0.00000 3.52401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.517 0.000 0.000 743.517 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 885.967 0.000 0.000 885.967 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013458E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013458E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654655E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214901E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214901E-02 :DEN : DENSITY INTEGRALS = -19163.471665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19860 -0.29128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19860 -0.83428 v5,v5c,v5x -1.05163 -0.29128 -0.76035 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33450 0.96931 -0.63481 v5,v5c,v5x 0.33450 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475169 -3.3475169 -3.3434128 -3.3434128 -3.3377640 :EIG00006: -3.3368925 -1.9685623 -1.9683199 -1.9677750 -1.9677750 :EIG00011: -1.9677177 -1.9677177 -1.9675684 -1.9675484 -1.9667469 :EIG00016: -1.9667012 -1.7309899 -1.7143222 -0.7938751 -0.6957537 :EIG00021: -0.5447736 -0.5447736 -0.5184067 -0.5097137 -0.5097137 :EIG00026: -0.4253582 -0.2545134 -0.1729323 0.2470528 0.2824018 :EIG00031: 0.2865764 0.3043431 0.3043431 0.3374926 0.3374926 :EIG00036: 0.3430202 0.3922757 0.4130356 0.4130356 0.4140849 :EIG00041: 0.4140849 0.4898605 0.5275769 0.5291099 0.5556633 :EIG00046: 0.5556633 0.5700661 0.6799689 0.7542265 0.7542265 :EIG00051: 0.7582027 0.7836551 0.8344150 0.8350351 0.8365548 :EIG00056: 0.8485313 0.8485313 0.8574993 0.8574993 0.8593446 :EIG00061: 0.8625508 0.8672451 0.8672451 0.8746206 0.8831745 :EIG00066: 0.8831745 0.9005778 0.9363735 0.9635174 0.9932396 :EIG00071: 1.0110808 1.0594829 1.0801525 1.0869735 1.0869735 :EIG00076: 1.1078746 1.1078746 1.1831466 1.2509063 1.2509063 :EIG00081: 1.2675071 1.3574008 1.4378443 1.4617599 1.4617599 :EIG00086: 1.5264257 1.5313878 1.5703015 1.5762229 1.5762229 :EIG00091: 1.6789610 1.6789610 1.6921472 1.7607840 1.8687591 :EIG00096: 1.9084027 1.9084027 1.9483002 1.9675895 1.9675895 :EIG00101: 1.9687621 1.9910638 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369570 0.421904 2.00000000 :BAN00039: 39 0.378321 0.439443 2.00000000 :BAN00040: 40 0.401702 0.441143 2.00000000 :BAN00041: 41 0.414085 0.458091 2.00000000 :BAN00042: 42 0.440389 0.494250 2.00000000 :BAN00043: 43 0.451244 0.527580 2.00000000 :BAN00044: 44 0.460390 0.546741 1.98156476 :BAN00045: 45 0.494272 0.557217 1.93413981 :BAN00046: 46 0.496343 0.557217 1.90547599 :BAN00047: 47 0.514517 0.657682 0.09556582 :BAN00048: 48 0.517739 0.681862 0.08325361 :BAN00049: 49 0.593305 0.754227 0.00000000 :BAN00050: 50 0.593772 0.754227 0.00000000 :BAN00051: 51 0.743756 0.835758 0.00000000 :BAN00052: 52 0.783655 0.837090 0.00000000 :BAN00053: 53 0.822487 0.842453 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2971 1.2717 1.1705 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3958 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.900856 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9676 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3913 1.5909 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.804199 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209488 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 1.6796 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 -1.7066 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.512696 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825455838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243194949 Ry :2S 001: 2S -59.166792926 Ry :2PP001: 2P* -50.869063155 Ry :2P 001: 2P -49.951635662 Ry :3S 001: 3S -5.836390586 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.883 0.000 0.000 -582.883 :1S 002: 1S -860.072474991 Ry :2S 002: 2S -108.204869959 Ry :2PP002: 2P* -96.561428661 Ry :2P 002: 2P -93.874143812 Ry :3S 002: 3S -12.961732357 Ry :3PP002: 3P* -9.050691495 Ry :3P 002: 3P -8.681640896 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544881797 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.673 0.000 0.000 -764.673 :1S 004: 1S -2844.675248425 Ry :2S 004: 2S -451.659408358 Ry :2PP004: 2P* -425.873718352 Ry :2P 004: 2P -395.508364855 Ry :3S 004: 3S -95.664193124 Ry :3PP004: 3P* -84.798237034 Ry :3P 004: 3P -78.879747863 Ry :3DD004: 3D* -59.857919806 Ry :3D 004: 3D -58.591759882 Ry :4S 004: 4S -18.370051910 Ry :4PP004: 4P* -14.373242611 Ry :4P 004: 4P -13.115479917 Ry :4DD004: 4D* -6.567062410 Ry :4D 004: 4D -6.348947340 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868278 0.000000 14883.117453 14888.985731 :RTO002: 2 39.252852 0.000000 34991.569457 35030.822309 :RTO003: 3 15.200828 0.000000 304.050030 319.250858 :RTO004: 4 321.198872 0.000000 350518.816218 350840.015090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213728 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000701 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000442 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000862 :DIS : CHARGE DISTANCE ( 0.0001419 for atom 1 spin 1) 0.0000856 :BIG check (qbig,qrms,qtot) 0.473D-04 0.656D-04 0.856D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10621 DISTAN 0.0000566 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000371 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.3629 Expected 0.3330 Next 0.5343 All 0.2883 :INFO : Bounds 0.400D+00 0.200D+00 0.187D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 0.363 PRED 0.333 NEXT 0.534 :INFO : DMIXM and Projections 0.187D+00 0.534D+00 :DIRP : |BROYD|= 0.355D-03 |PRATT|= 0.152D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.734D-03 |PRATT|= 0.329D-03 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4247959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.634 0.000 0.000 160.634 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 0.000 160.634 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 160.634000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84059 *10**21 V / m**2 V20 TOT/SRF= 0.72797 -0.03492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42029 0.00000 0.00000 -0.42029 0.00000 0.00000 0.00000 -0.42029 0.00000 0.00000 -0.42029 0.00000 0.00000 0.00000 0.84059 0.00000 0.00000 0.84059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83216 *10**21 V / m**2 V20 TOT/SRF= -1.58670 -0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91608 0.00000 0.00000 0.91608 0.00000 0.00000 0.00000 0.91608 0.00000 0.00000 0.91608 0.00000 0.00000 0.00000 -1.83216 0.00000 0.00000 -1.83216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08158 *10**21 V / m**2 V20 TOT/SRF= 0.93667 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 1.08158 0.00000 0.00000 1.08158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90279E-01 :EFG004: EFG = 3.52550 *10**21 V / m**2 V20 TOT/SRF= 3.05318 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76275 0.00000 0.00000 -1.76275 0.00000 0.00000 0.00000 -1.76275 0.00000 0.00000 -1.76275 0.00000 0.00000 0.00000 3.52550 0.00000 0.00000 3.52550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.368 0.000 0.000 743.368 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 886.212 0.000 0.000 886.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4013595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654453E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654453E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214776E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214776E-02 :DEN : DENSITY INTEGRALS = -19163.469176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63569 0.19859 -0.83429 v5,v5c,v5x -1.05165 -0.29130 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475064 -3.3475064 -3.3434022 -3.3434022 -3.3377398 :EIG00006: -3.3368682 -1.9685544 -1.9683120 -1.9677664 -1.9677664 :EIG00011: -1.9677090 -1.9677090 -1.9675604 -1.9675405 -1.9667379 :EIG00016: -1.9666922 -1.7310037 -1.7143363 -0.7938809 -0.6957584 :EIG00021: -0.5447825 -0.5447825 -0.5184178 -0.5097230 -0.5097230 :EIG00026: -0.4253671 -0.2545095 -0.1729239 0.2470545 0.2824111 :EIG00031: 0.2865749 0.3043391 0.3043391 0.3375009 0.3375009 :EIG00036: 0.3430226 0.3922785 0.4130428 0.4130428 0.4140814 :EIG00041: 0.4140814 0.4898764 0.5275831 0.5291252 0.5556735 :EIG00046: 0.5556735 0.5700723 0.6799735 0.7542374 0.7542374 :EIG00051: 0.7582024 0.7836462 0.8344196 0.8350134 0.8365550 :EIG00056: 0.8485101 0.8485101 0.8574769 0.8574769 0.8593222 :EIG00061: 0.8625313 0.8672201 0.8672201 0.8745980 0.8831516 :EIG00066: 0.8831516 0.9005751 0.9363557 0.9635120 0.9932299 :EIG00071: 1.0110764 1.0594827 1.0801539 1.0869724 1.0869724 :EIG00076: 1.1078704 1.1078704 1.1831510 1.2509063 1.2509063 :EIG00081: 1.2675062 1.3574027 1.4378534 1.4617615 1.4617615 :EIG00086: 1.5264293 1.5313907 1.5703044 1.5762244 1.5762244 :EIG00091: 1.6789631 1.6789631 1.6921477 1.7607877 1.8687604 :EIG00096: 1.9084044 1.9084044 1.9483027 1.9675947 1.9675947 :EIG00101: 1.9687620 1.9910615 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421901 2.00000000 :BAN00039: 39 0.378322 0.439455 2.00000000 :BAN00040: 40 0.401698 0.441152 2.00000000 :BAN00041: 41 0.414081 0.458099 2.00000000 :BAN00042: 42 0.440397 0.494266 2.00000000 :BAN00043: 43 0.451255 0.527586 2.00000000 :BAN00044: 44 0.460396 0.546755 1.98156033 :BAN00045: 45 0.494280 0.557227 1.93414276 :BAN00046: 46 0.496354 0.557227 1.90546669 :BAN00047: 47 0.514523 0.657692 0.09557665 :BAN00048: 48 0.517749 0.681867 0.08327051 :BAN00049: 49 0.593315 0.754237 0.00000000 :BAN00050: 50 0.593782 0.754237 0.00000000 :BAN00051: 51 0.743766 0.835739 0.00000000 :BAN00052: 52 0.783646 0.837069 0.00000000 :BAN00053: 53 0.822472 0.842433 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2970 1.2717 1.1705 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3958 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.905148 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3913 1.5909 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.803575 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209468 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.512597 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825100686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243173226 Ry :2S 001: 2S -59.166765180 Ry :2PP001: 2P* -50.869035928 Ry :2P 001: 2P -49.951608394 Ry :3S 001: 3S -5.836374177 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.752 0.000 0.000 -582.752 :1S 002: 1S -860.072477109 Ry :2S 002: 2S -108.204871068 Ry :2PP002: 2P* -96.561430151 Ry :2P 002: 2P -93.874145253 Ry :3S 002: 3S -12.961724257 Ry :3PP002: 3P* -9.050683303 Ry :3P 002: 3P -8.681632516 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544892445 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.871 0.000 0.000 -764.871 :1S 004: 1S -2844.675288687 Ry :2S 004: 2S -451.659449312 Ry :2PP004: 2P* -425.873759181 Ry :2P 004: 2P -395.508405729 Ry :3S 004: 3S -95.664234223 Ry :3PP004: 3P* -84.798278148 Ry :3P 004: 3P -78.879788906 Ry :3DD004: 3D* -59.857960950 Ry :3D 004: 3D -58.591801013 Ry :4S 004: 4S -18.370087034 Ry :4PP004: 4P* -14.373277225 Ry :4P 004: 4P -13.115513911 Ry :4DD004: 4D* -6.567094920 Ry :4D 004: 4D -6.348979624 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868353 0.000000 14883.117263 14888.985616 :RTO002: 2 39.252706 0.000000 34991.569753 35030.822458 :RTO003: 3 15.200865 0.000000 304.050030 319.250896 :RTO004: 4 321.200164 0.000000 350518.816800 350840.016963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965728 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4247959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965998 :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 = 0.0000320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0000532 for atom 1 spin 1) 0.0000348 :BIG check (qbig,qrms,qtot) 0.177D-04 0.259D-04 0.348D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10620 DISTAN 0.0000327 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000170 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.5220 Expected 0.5343 Next 0.7132 All 0.4829 :INFO : Bounds 0.374D+00 0.200D+00 0.140D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.375 RED 0.522 PRED 0.534 NEXT 0.713 :INFO : DMIXM and Projections 0.140D+00 0.713D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.600D-04 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.372D-03 |PRATT|= 0.117D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213317 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.616 0.000 0.000 160.616 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.341 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.616 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.341000000 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 = 0.55067E+00 :EFG001: EFG = 0.84168 *10**21 V / m**2 V20 TOT/SRF= 0.72892 -0.03493 V22 TOT/SRF= 0.00000 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 0.84168 0.00000 0.00000 0.84168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83490 *10**21 V / m**2 V20 TOT/SRF= -1.58907 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91745 0.00000 0.00000 0.91745 0.00000 0.00000 0.00000 0.91745 0.00000 0.00000 0.91745 0.00000 0.00000 0.00000 -1.83490 0.00000 0.00000 -1.83490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63960E+00 :EFG003: EFG = 1.08090 *10**21 V / m**2 V20 TOT/SRF= 0.93609 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90283E-01 :EFG004: EFG = 3.52498 *10**21 V / m**2 V20 TOT/SRF= 3.05272 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76249 0.00000 0.00000 -1.76249 0.00000 0.00000 0.00000 -1.76249 0.00000 0.00000 -1.76249 0.00000 0.00000 0.00000 3.52498 0.00000 0.00000 3.52498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.277 0.000 0.000 743.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.163 0.000 0.000 886.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654272E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214707E-02 :DEN : DENSITY INTEGRALS = -19163.468753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29131 -0.76035 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63482 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475113 -3.3475113 -3.3434072 -3.3434072 -3.3377411 :EIG00006: -3.3368696 -1.9685600 -1.9683176 -1.9677710 -1.9677710 :EIG00011: -1.9677137 -1.9677137 -1.9675661 -1.9675462 -1.9667421 :EIG00016: -1.9666964 -1.7310039 -1.7143366 -0.7938787 -0.6957555 :EIG00021: -0.5447813 -0.5447813 -0.5184176 -0.5097221 -0.5097221 :EIG00026: -0.4253664 -0.2545104 -0.1729245 0.2470568 0.2824112 :EIG00031: 0.2865786 0.3043416 0.3043416 0.3375000 0.3375000 :EIG00036: 0.3430220 0.3922740 0.4130414 0.4130414 0.4140834 :EIG00041: 0.4140834 0.4898754 0.5275780 0.5291250 0.5556721 :EIG00046: 0.5556721 0.5700671 0.6799750 0.7542368 0.7542368 :EIG00051: 0.7582029 0.7836466 0.8344180 0.8350127 0.8365557 :EIG00056: 0.8485098 0.8485098 0.8574754 0.8574754 0.8593207 :EIG00061: 0.8625294 0.8672182 0.8672182 0.8745961 0.8831510 :EIG00066: 0.8831510 0.9005771 0.9363544 0.9635129 0.9932304 :EIG00071: 1.0110784 1.0594827 1.0801557 1.0869733 1.0869733 :EIG00076: 1.1078716 1.1078716 1.1831537 1.2509070 1.2509070 :EIG00081: 1.2675076 1.3574038 1.4378558 1.4617627 1.4617627 :EIG00086: 1.5264290 1.5313932 1.5703051 1.5762253 1.5762253 :EIG00091: 1.6789650 1.6789650 1.6921467 1.7607894 1.8687616 :EIG00096: 1.9084061 1.9084061 1.9483047 1.9675966 1.9675966 :EIG00101: 1.9687635 1.9910632 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369576 0.421904 2.00000000 :BAN00039: 39 0.378323 0.439453 2.00000000 :BAN00040: 40 0.401701 0.441151 2.00000000 :BAN00041: 41 0.414083 0.458095 2.00000000 :BAN00042: 42 0.440395 0.494265 2.00000000 :BAN00043: 43 0.451255 0.527581 2.00000000 :BAN00044: 44 0.460397 0.546755 1.98155669 :BAN00045: 45 0.494277 0.557226 1.93414116 :BAN00046: 46 0.496352 0.557226 1.90545517 :BAN00047: 47 0.514521 0.657692 0.09557494 :BAN00048: 48 0.517747 0.681868 0.08326901 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835739 0.00000000 :BAN00052: 52 0.783647 0.837069 0.00000000 :BAN00053: 53 0.822471 0.842432 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2970 1.2718 1.1705 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3958 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.906070 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3913 1.5909 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.803090 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209561 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.512212 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825235133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180041 Ry :2S 001: 2S -59.166770935 Ry :2PP001: 2P* -50.869041849 Ry :2P 001: 2P -49.951614301 Ry :3S 001: 3S -5.836377990 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.693 0.000 0.000 -582.693 :1S 002: 1S -860.072488131 Ry :2S 002: 2S -108.204880959 Ry :2PP002: 2P* -96.561440302 Ry :2P 002: 2P -93.874155369 Ry :3S 002: 3S -12.961729558 Ry :3PP002: 3P* -9.050688547 Ry :3P 002: 3P -8.681637663 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544888498 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.827 0.000 0.000 -764.827 :1S 004: 1S -2844.675280533 Ry :2S 004: 2S -451.659443708 Ry :2PP004: 2P* -425.873753053 Ry :2P 004: 2P -395.508399789 Ry :3S 004: 3S -95.664232953 Ry :3PP004: 3P* -84.798276663 Ry :3P 004: 3P -78.879787632 Ry :3DD004: 3D* -59.857959107 Ry :3D 004: 3D -58.591799245 Ry :4S 004: 4S -18.370089162 Ry :4PP004: 4P* -14.373279358 Ry :4P 004: 4P -13.115516103 Ry :4DD004: 4D* -6.567097096 Ry :4D 004: 4D -6.348981810 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868367 0.000000 14883.117321 14888.985688 :RTO002: 2 39.252787 0.000000 34991.569924 35030.822711 :RTO003: 3 15.200873 0.000000 304.050025 319.250898 :RTO004: 4 321.200418 0.000000 350518.816126 350840.016544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213317 :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 = 0.0000385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000112 :DIS : CHARGE DISTANCE ( 0.0000385 for atom 1 spin 1) 0.0000216 :BIG check (qbig,qrms,qtot) 0.128D-04 0.175D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10620 DISTAN 0.0000216 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.6433 Expected 0.7132 Next 0.5582 All 0.6345 :INFO : Bounds 0.221D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 3.102 RED 0.643 PRED 0.713 NEXT 0.558 :INFO : DMIXM and Projections 0.179D+00 0.558D+00 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.465D-04 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.354D-03 |PRATT|= 0.926D-04 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478069 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.584 0.000 0.000 160.584 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.336 0.000 0.000 121.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.584 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.584000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.336000000 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 = 0.55067E+00 :EFG001: EFG = 0.84438 *10**21 V / m**2 V20 TOT/SRF= 0.73125 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42219 0.00000 0.00000 -0.42219 0.00000 0.00000 0.00000 -0.42219 0.00000 0.00000 -0.42219 0.00000 0.00000 0.00000 0.84438 0.00000 0.00000 0.84438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83857 *10**21 V / m**2 V20 TOT/SRF= -1.59225 -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 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 -1.83857 0.00000 0.00000 -1.83857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08019 *10**21 V / m**2 V20 TOT/SRF= 0.93547 -0.09372 V22 TOT/SRF= 0.00000 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 1.08019 0.00000 0.00000 1.08019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90283E-01 :EFG004: EFG = 3.52486 *10**21 V / m**2 V20 TOT/SRF= 3.05262 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76243 0.00000 0.00000 -1.76243 0.00000 0.00000 0.00000 -1.76243 0.00000 0.00000 -1.76243 0.00000 0.00000 0.00000 3.52486 0.00000 0.00000 3.52486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.199 0.000 0.000 743.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.083 0.000 0.000 886.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4014972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214667E-02 :DEN : DENSITY INTEGRALS = -19163.469350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475095 -3.3475095 -3.3434053 -3.3434053 -3.3377389 :EIG00006: -3.3368674 -1.9685604 -1.9683180 -1.9677697 -1.9677697 :EIG00011: -1.9677124 -1.9677124 -1.9675665 -1.9675465 -1.9667402 :EIG00016: -1.9666945 -1.7310033 -1.7143360 -0.7938774 -0.6957537 :EIG00021: -0.5447808 -0.5447808 -0.5184174 -0.5097217 -0.5097217 :EIG00026: -0.4253659 -0.2545112 -0.1729254 0.2470581 0.2824111 :EIG00031: 0.2865804 0.3043428 0.3043428 0.3374998 0.3374998 :EIG00036: 0.3430229 0.3922741 0.4130406 0.4130406 0.4140848 :EIG00041: 0.4140848 0.4898766 0.5275794 0.5291261 0.5556726 :EIG00046: 0.5556726 0.5700680 0.6799752 0.7542365 0.7542365 :EIG00051: 0.7582024 0.7836467 0.8344184 0.8350143 0.8365554 :EIG00056: 0.8485118 0.8485118 0.8574764 0.8574764 0.8593215 :EIG00061: 0.8625296 0.8672193 0.8672193 0.8745972 0.8831532 :EIG00066: 0.8831532 0.9005769 0.9363554 0.9635128 0.9932310 :EIG00071: 1.0110787 1.0594819 1.0801564 1.0869729 1.0869729 :EIG00076: 1.1078717 1.1078717 1.1831550 1.2509065 1.2509065 :EIG00081: 1.2675073 1.3574040 1.4378568 1.4617625 1.4617625 :EIG00086: 1.5264279 1.5313931 1.5703033 1.5762247 1.5762247 :EIG00091: 1.6789650 1.6789650 1.6921452 1.7607893 1.8687609 :EIG00096: 1.9084055 1.9084055 1.9483044 1.9675965 1.9675965 :EIG00101: 1.9687630 1.9910641 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421906 2.00000000 :BAN00039: 39 0.378324 0.439454 2.00000000 :BAN00040: 40 0.401702 0.441151 2.00000000 :BAN00041: 41 0.414085 0.458096 2.00000000 :BAN00042: 42 0.440396 0.494266 2.00000000 :BAN00043: 43 0.451256 0.527582 2.00000000 :BAN00044: 44 0.460397 0.546756 1.98155555 :BAN00045: 45 0.494278 0.557226 1.93414009 :BAN00046: 46 0.496353 0.557226 1.90545231 :BAN00047: 47 0.514521 0.657693 0.09557538 :BAN00048: 48 0.517748 0.681869 0.08326990 :BAN00049: 49 0.593312 0.754237 0.00000000 :BAN00050: 50 0.593779 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835740 0.00000000 :BAN00052: 52 0.783647 0.837070 0.00000000 :BAN00053: 53 0.822472 0.842434 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2970 1.2718 1.1705 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3958 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.906038 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3913 1.5909 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.802631 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 -0.6977 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209683 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499085 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.511767 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825162108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180706 Ry :2S 001: 2S -59.166770688 Ry :2PP001: 2P* -50.869041760 Ry :2P 001: 2P -49.951614199 Ry :3S 001: 3S -5.836375906 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.645 0.000 0.000 -582.645 :1S 002: 1S -860.072487976 Ry :2S 002: 2S -108.204881559 Ry :2PP002: 2P* -96.561440850 Ry :2P 002: 2P -93.874155923 Ry :3S 002: 3S -12.961728783 Ry :3PP002: 3P* -9.050687747 Ry :3P 002: 3P -8.681636826 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544885585 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.752 0.000 0.000 -764.752 :1S 004: 1S -2844.675270677 Ry :2S 004: 2S -451.659435067 Ry :2PP004: 2P* -425.873744144 Ry :2P 004: 2P -395.508390975 Ry :3S 004: 3S -95.664226846 Ry :3PP004: 3P* -84.798270427 Ry :3P 004: 3P -78.879781534 Ry :3DD004: 3D* -59.857952645 Ry :3D 004: 3D -58.591792830 Ry :4S 004: 4S -18.370086173 Ry :4PP004: 4P* -14.373276462 Ry :4P 004: 4P -13.115513354 Ry :4DD004: 4D* -6.567094589 Ry :4D 004: 4D -6.348979348 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868368 0.000000 14883.117355 14888.985723 :RTO002: 2 39.252747 0.000000 34991.570004 35030.822750 :RTO003: 3 15.200873 0.000000 304.050022 319.250895 :RTO004: 4 321.200383 0.000000 350518.815563 350840.015945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213238 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000143 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000284 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.946D-05 0.115D-04 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0000086 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000070 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.5430 Expected 0.5582 Next 0.6836 All 0.6045 :INFO : Bounds 0.296D+00 0.200D+00 0.146D+00 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 2.987 RED 0.543 PRED 0.558 NEXT 0.684 :INFO : DMIXM and Projections 0.146D+00 0.684D+00 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.146D-04 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.453D-04 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.554 0.000 0.000 160.554 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.331 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.554 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.331000000 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 = 0.55067E+00 :EFG001: EFG = 0.84500 *10**21 V / m**2 V20 TOT/SRF= 0.73179 -0.03495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42250 0.00000 0.00000 -0.42250 0.00000 0.00000 0.00000 -0.42250 0.00000 0.00000 -0.42250 0.00000 0.00000 0.00000 0.84500 0.00000 0.00000 0.84500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83882 *10**21 V / m**2 V20 TOT/SRF= -1.59247 -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 0.91941 0.00000 0.00000 0.91941 0.00000 0.00000 0.00000 0.91941 0.00000 0.00000 0.91941 0.00000 0.00000 0.00000 -1.83882 0.00000 0.00000 -1.83882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07994 *10**21 V / m**2 V20 TOT/SRF= 0.93526 -0.09372 V22 TOT/SRF= 0.00000 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 1.07994 0.00000 0.00000 1.07994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90285E-01 :EFG004: EFG = 3.52445 *10**21 V / m**2 V20 TOT/SRF= 3.05226 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76223 0.00000 0.00000 -1.76223 0.00000 0.00000 0.00000 -1.76223 0.00000 0.00000 -1.76223 0.00000 0.00000 0.00000 3.52445 0.00000 0.00000 3.52445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.179 0.000 0.000 743.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.019 0.000 0.000 886.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654096E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214661E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214661E-02 :DEN : DENSITY INTEGRALS = -19163.470041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475121 -3.3475121 -3.3434080 -3.3434080 -3.3377410 :EIG00006: -3.3368694 -1.9685589 -1.9683165 -1.9677681 -1.9677681 :EIG00011: -1.9677108 -1.9677108 -1.9675650 -1.9675450 -1.9667385 :EIG00016: -1.9666928 -1.7310003 -1.7143331 -0.7938754 -0.6957519 :EIG00021: -0.5447782 -0.5447782 -0.5184148 -0.5097191 -0.5097191 :EIG00026: -0.4253637 -0.2545114 -0.1729255 0.2470590 0.2824104 :EIG00031: 0.2865822 0.3043444 0.3043444 0.3374989 0.3374989 :EIG00036: 0.3430223 0.3922716 0.4130397 0.4130397 0.4140861 :EIG00041: 0.4140861 0.4898748 0.5275768 0.5291248 0.5556711 :EIG00046: 0.5556711 0.5700652 0.6799757 0.7542360 0.7542360 :EIG00051: 0.7582036 0.7836491 0.8344177 0.8350180 0.8365562 :EIG00056: 0.8485158 0.8485158 0.8574802 0.8574802 0.8593252 :EIG00061: 0.8625328 0.8672234 0.8672234 0.8746009 0.8831573 :EIG00066: 0.8831573 0.9005788 0.9363583 0.9635146 0.9932331 :EIG00071: 1.0110807 1.0594821 1.0801574 1.0869736 1.0869736 :EIG00076: 1.1078732 1.1078732 1.1831559 1.2509073 1.2509073 :EIG00081: 1.2675083 1.3574044 1.4378570 1.4617630 1.4617630 :EIG00086: 1.5264275 1.5313942 1.5703033 1.5762247 1.5762247 :EIG00091: 1.6789658 1.6789658 1.6921448 1.7607898 1.8687612 :EIG00096: 1.9084061 1.9084061 1.9483053 1.9675969 1.9675969 :EIG00101: 1.9687640 1.9910654 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369576 0.421907 2.00000000 :BAN00039: 39 0.378324 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458093 2.00000000 :BAN00042: 42 0.440394 0.494264 2.00000000 :BAN00043: 43 0.451254 0.527579 2.00000000 :BAN00044: 44 0.460397 0.546755 1.98155708 :BAN00045: 45 0.494276 0.557225 1.93414463 :BAN00046: 46 0.496351 0.557225 1.90545668 :BAN00047: 47 0.514520 0.657692 0.09557748 :BAN00048: 48 0.517746 0.681869 0.08327097 :BAN00049: 49 0.593310 0.754236 0.00000000 :BAN00050: 50 0.593777 0.754236 0.00000000 :BAN00051: 51 0.743765 0.835743 0.00000000 :BAN00052: 52 0.783649 0.837074 0.00000000 :BAN00053: 53 0.822475 0.842437 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2970 1.2718 1.1705 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3077 0.3808 0.3617 0.3958 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.906161 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603810.0174 0.0102 0.5401 1.0637 0.0000 2.0029 2.0054 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.3913 1.5909 0.3957 0.0565 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.802530 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 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3524 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209727 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.511752 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825125434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1157507271 = 26.1678738557 sum_i Sigma_oo(i)*n(i)/2= 81.8818852939 *n/2= 81.8913680012 :EORB -0.702002852724 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243182815 Ry :2S 001: 2S -59.166773210 Ry :2PP001: 2P* -50.869044227 Ry :2P 001: 2P -49.951616671 Ry :3S 001: 3S -5.836378379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.635 0.000 0.000 -582.635 :1S 002: 1S -860.072484464 Ry :2S 002: 2S -108.204878673 Ry :2PP002: 2P* -96.561437858 Ry :2P 002: 2P -93.874152946 Ry :3S 002: 3S -12.961727089 Ry :3PP002: 3P* -9.050686064 Ry :3P 002: 3P -8.681635164 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883051 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.694 0.000 0.000 -764.694 :1S 004: 1S -2844.675261793 Ry :2S 004: 2S -451.659426831 Ry :2PP004: 2P* -425.873735777 Ry :2P 004: 2P -395.508382654 Ry :3S 004: 3S -95.664219794 Ry :3PP004: 3P* -84.798263313 Ry :3P 004: 3P -78.879774488 Ry :3DD004: 3D* -59.857945429 Ry :3D 004: 3D -58.591785638 Ry :4S 004: 4S -18.370080840 Ry :4PP004: 4P* -14.373271197 Ry :4P 004: 4P -13.115508187 Ry :4DD004: 4D* -6.567089617 Ry :4D 004: 4D -6.348974410 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.868379 0.000000 14883.117348 14888.985728 :RTO002: 2 39.252735 0.000000 34991.569952 35030.822687 :RTO003: 3 15.200873 0.000000 304.050021 319.250894 :RTO004: 4 321.200259 0.000000 350518.815277 350840.015537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213228 :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= 12.4248687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000176 for atom 1 spin 1) 0.0000076 :BIG check (qbig,qrms,qtot) 0.586D-05 0.682D-05 0.757D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0000065 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.283D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.6590 Expected 0.6836 Next 0.4013 All 0.5774 :INFO : Bounds 0.253D+00 0.200D+00 0.249D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.834 RED 0.659 PRED 0.684 NEXT 0.401 :INFO : DMIXM and Projections 0.200D+00 0.401D+00 :DIRP : |BROYD|= 0.524D-04 |PRATT|= 0.142D-04 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.356D-04 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213230 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.478073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.544 0.000 0.000 160.544 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.544 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55067E+00 :EFG001: EFG = 0.84551 *10**21 V / m**2 V20 TOT/SRF= 0.73223 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42275 0.00000 0.00000 -0.42275 0.00000 0.00000 0.00000 -0.42275 0.00000 0.00000 -0.42275 0.00000 0.00000 0.00000 0.84551 0.00000 0.00000 0.84551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83750 *10**21 V / m**2 V20 TOT/SRF= -1.59133 -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 0.91875 0.00000 0.00000 0.91875 0.00000 0.00000 0.00000 0.91875 0.00000 0.00000 0.91875 0.00000 0.00000 0.00000 -1.83750 0.00000 0.00000 -1.83750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07988 *10**21 V / m**2 V20 TOT/SRF= 0.93521 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90286E-01 :EFG004: EFG = 3.52458 *10**21 V / m**2 V20 TOT/SRF= 3.05237 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76229 0.00000 0.00000 -1.76229 0.00000 0.00000 0.00000 -1.76229 0.00000 0.00000 -1.76229 0.00000 0.00000 0.00000 3.52458 0.00000 0.00000 3.52458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.106 0.000 0.000 743.106 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 885.998 0.000 0.000 885.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654091E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654091E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214648E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214648E-02 :DEN : DENSITY INTEGRALS = -19163.470070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475105 -3.3475105 -3.3434064 -3.3434064 -3.3377412 :EIG00006: -3.3368696 -1.9685563 -1.9683139 -1.9677659 -1.9677659 :EIG00011: -1.9677086 -1.9677086 -1.9675624 -1.9675425 -1.9667364 :EIG00016: -1.9666907 -1.7310003 -1.7143331 -0.7938752 -0.6957518 :EIG00021: -0.5447781 -0.5447781 -0.5184146 -0.5097189 -0.5097189 :EIG00026: -0.4253635 -0.2545104 -0.1729244 0.2470596 0.2824110 :EIG00031: 0.2865825 0.3043446 0.3043446 0.3374993 0.3374993 :EIG00036: 0.3430232 0.3922729 0.4130403 0.4130403 0.4140862 :EIG00041: 0.4140862 0.4898747 0.5275784 0.5291248 0.5556716 :EIG00046: 0.5556716 0.5700667 0.6799762 0.7542367 0.7542367 :EIG00051: 0.7582038 0.7836491 0.8344190 0.8350174 0.8365568 :EIG00056: 0.8485151 0.8485151 0.8574797 0.8574797 0.8593247 :EIG00061: 0.8625325 0.8672228 0.8672228 0.8746004 0.8831566 :EIG00066: 0.8831566 0.9005791 0.9363578 0.9635147 0.9932328 :EIG00071: 1.0110808 1.0594823 1.0801575 1.0869741 1.0869741 :EIG00076: 1.1078736 1.1078736 1.1831562 1.2509078 1.2509078 :EIG00081: 1.2675084 1.3574050 1.4378576 1.4617635 1.4617635 :EIG00086: 1.5264282 1.5313948 1.5703038 1.5762249 1.5762249 :EIG00091: 1.6789662 1.6789662 1.6921455 1.7607903 1.8687614 :EIG00096: 1.9084066 1.9084066 1.9483056 1.9675975 1.9675975 :EIG00101: 1.9687646 1.9910657 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421908 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527581 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155842 :BAN00045: 45 0.494277 0.557225 1.93414587 :BAN00046: 46 0.496352 0.557225 1.90546042 :BAN00047: 47 0.514521 0.657693 0.09557666 :BAN00048: 48 0.517747 0.681869 0.08326959 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835743 0.00000000 :BAN00052: 52 0.783649 0.837073 0.00000000 :BAN00053: 53 0.822474 0.842437 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957250 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800480 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210600 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501743 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827545306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180960 Ry :2S 001: 2S -59.166770684 Ry :2PP001: 2P* -50.869041745 Ry :2P 001: 2P -49.951614186 Ry :3S 001: 3S -5.836377197 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.587 0.000 0.000 -582.587 :1S 002: 1S -860.072480602 Ry :2S 002: 2S -108.204875395 Ry :2PP002: 2P* -96.561434479 Ry :2P 002: 2P -93.874149580 Ry :3S 002: 3S -12.961724749 Ry :3PP002: 3P* -9.050683718 Ry :3P 002: 3P -8.681632829 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544882618 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.670 0.000 0.000 -764.670 :1S 004: 1S -2844.675265367 Ry :2S 004: 2S -451.659430147 Ry :2PP004: 2P* -425.873739155 Ry :2P 004: 2P -395.508386011 Ry :3S 004: 3S -95.664222462 Ry :3PP004: 3P* -84.798266015 Ry :3P 004: 3P -78.879777152 Ry :3DD004: 3D* -59.857948192 Ry :3D 004: 3D -58.591788387 Ry :4S 004: 4S -18.370082426 Ry :4PP004: 4P* -14.373272735 Ry :4P 004: 4P -13.115509657 Ry :4DD004: 4D* -6.567090956 Ry :4D 004: 4D -6.348975726 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867624 0.000000 14883.117315 14888.984939 :RTO002: 2 39.249802 0.000000 34991.569901 35030.819703 :RTO003: 3 15.200852 0.000000 304.050020 319.250872 :RTO004: 4 321.199409 0.000000 350518.815420 350840.014829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212830 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213230 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0006195 for atom 1 spin 1) 0.0002761 :BIG check (qbig,qrms,qtot) 0.206D-03 0.259D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003530 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 67.6129 Expected 0.4013 Next 0.0137 All 83.7838 :INFO : Bounds 0.100D+00 0.200D+00 0.730D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.899 RED 67.613 PRED 0.401 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.137D-01 :DIRP : |BROYD|= 0.640D-04 |PRATT|= 0.220D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.150D-02 ANGLE= 72.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267290 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.519 0.000 0.000 160.519 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 0.000 160.519 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 160.519000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84433 *10**21 V / m**2 V20 TOT/SRF= 0.73121 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42216 0.00000 0.00000 -0.42216 0.00000 0.00000 0.00000 -0.42216 0.00000 0.00000 -0.42216 0.00000 0.00000 0.00000 0.84433 0.00000 0.00000 0.84433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83800 *10**21 V / m**2 V20 TOT/SRF= -1.59176 -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 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 -1.83800 0.00000 0.00000 -1.83800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.08010 *10**21 V / m**2 V20 TOT/SRF= 0.93540 -0.09372 V22 TOT/SRF= 0.00000 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 1.08010 0.00000 0.00000 1.08010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90285E-01 :EFG004: EFG = 3.52465 *10**21 V / m**2 V20 TOT/SRF= 3.05243 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76232 0.00000 0.00000 -1.76232 0.00000 0.00000 0.00000 -1.76232 0.00000 0.00000 -1.76232 0.00000 0.00000 0.00000 3.52465 0.00000 0.00000 3.52465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.193 0.000 0.000 743.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.047 0.000 0.000 886.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654125E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214665E-02 :DEN : DENSITY INTEGRALS = -19163.469849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475116 -3.3475116 -3.3434075 -3.3434075 -3.3377404 :EIG00006: -3.3368688 -1.9685585 -1.9683161 -1.9677681 -1.9677681 :EIG00011: -1.9677108 -1.9677108 -1.9675646 -1.9675447 -1.9667386 :EIG00016: -1.9666929 -1.7310009 -1.7143336 -0.7938757 -0.6957521 :EIG00021: -0.5447786 -0.5447786 -0.5184153 -0.5097195 -0.5097195 :EIG00026: -0.4253640 -0.2545112 -0.1729252 0.2470589 0.2824106 :EIG00031: 0.2865820 0.3043443 0.3043443 0.3374991 0.3374991 :EIG00036: 0.3430223 0.3922720 0.4130400 0.4130400 0.4140860 :EIG00041: 0.4140860 0.4898752 0.5275771 0.5291251 0.5556714 :EIG00046: 0.5556714 0.5700657 0.6799757 0.7542364 0.7542364 :EIG00051: 0.7582036 0.7836487 0.8344178 0.8350171 0.8365561 :EIG00056: 0.8485147 0.8485147 0.8574793 0.8574793 0.8593243 :EIG00061: 0.8625321 0.8672223 0.8672223 0.8746000 0.8831562 :EIG00066: 0.8831562 0.9005787 0.9363575 0.9635144 0.9932326 :EIG00071: 1.0110805 1.0594821 1.0801573 1.0869735 1.0869735 :EIG00076: 1.1078730 1.1078730 1.1831557 1.2509073 1.2509073 :EIG00081: 1.2675083 1.3574043 1.4378569 1.4617630 1.4617630 :EIG00086: 1.5264277 1.5313942 1.5703034 1.5762246 1.5762246 :EIG00091: 1.6789659 1.6789659 1.6921449 1.7607898 1.8687612 :EIG00096: 1.9084060 1.9084060 1.9483054 1.9675970 1.9675970 :EIG00101: 1.9687640 1.9910651 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378324 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440394 0.494265 2.00000000 :BAN00043: 43 0.451255 0.527580 2.00000000 :BAN00044: 44 0.460397 0.546755 1.98155660 :BAN00045: 45 0.494276 0.557225 1.93414372 :BAN00046: 46 0.496351 0.557225 1.90545528 :BAN00047: 47 0.514520 0.657692 0.09557684 :BAN00048: 48 0.517746 0.681869 0.08327066 :BAN00049: 49 0.593310 0.754236 0.00000000 :BAN00050: 50 0.593777 0.754236 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783649 0.837073 0.00000000 :BAN00053: 53 0.822474 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957855 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800522 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210573 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501751 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827622968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243181210 Ry :2S 001: 2S -59.166771472 Ry :2PP001: 2P* -50.869042483 Ry :2P 001: 2P -49.951614927 Ry :3S 001: 3S -5.836377777 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.640 0.000 0.000 -582.640 :1S 002: 1S -860.072484597 Ry :2S 002: 2S -108.204878636 Ry :2PP002: 2P* -96.561437842 Ry :2P 002: 2P -93.874152927 Ry :3S 002: 3S -12.961726990 Ry :3PP002: 3P* -9.050685967 Ry :3P 002: 3P -8.681635067 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883445 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.719 0.000 0.000 -764.719 :1S 004: 1S -2844.675265721 Ry :2S 004: 2S -451.659430382 Ry :2PP004: 2P* -425.873739408 Ry :2P 004: 2P -395.508386257 Ry :3S 004: 3S -95.664222591 Ry :3PP004: 3P* -84.798266149 Ry :3P 004: 3P -78.879777282 Ry :3DD004: 3D* -59.857948332 Ry :3D 004: 3D -58.591788526 Ry :4S 004: 4S -18.370082601 Ry :4PP004: 4P* -14.373272920 Ry :4P 004: 4P -13.115509855 Ry :4DD004: 4D* -6.567091182 Ry :4D 004: 4D -6.348975957 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867618 0.000000 14883.117327 14888.984945 :RTO002: 2 39.249834 0.000000 34991.569949 35030.819782 :RTO003: 3 15.200851 0.000000 304.050021 319.250872 :RTO004: 4 321.199391 0.000000 350518.815448 350840.014839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267290 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213260 :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 = 0.0006111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000326 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0006111 for atom 1 spin 1) 0.0002729 :BIG check (qbig,qrms,qtot) 0.204D-03 0.256D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10603 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003521 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9957 Expected 0.0137 Next 0.0045 All 0.9973 :INFO : Bounds 0.100D+00 0.200D+00 0.223D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.945 RED 0.996 PRED 0.014 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.448D-02 :DIRP : |BROYD|= 0.652D-04 |PRATT|= 0.222D-03 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.150D-02 ANGLE= 105.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213241 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.553 0.000 0.000 160.553 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 0.000 160.553 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 160.553000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84534 *10**21 V / m**2 V20 TOT/SRF= 0.73209 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42267 0.00000 0.00000 -0.42267 0.00000 0.00000 0.00000 -0.42267 0.00000 0.00000 -0.42267 0.00000 0.00000 0.00000 0.84534 0.00000 0.00000 0.84534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83656 *10**21 V / m**2 V20 TOT/SRF= -1.59051 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91828 0.00000 0.00000 0.91828 0.00000 0.00000 0.00000 0.91828 0.00000 0.00000 0.91828 0.00000 0.00000 0.00000 -1.83656 0.00000 0.00000 -1.83656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07998 *10**21 V / m**2 V20 TOT/SRF= 0.93529 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90286E-01 :EFG004: EFG = 3.52461 *10**21 V / m**2 V20 TOT/SRF= 3.05240 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76230 0.00000 0.00000 -1.76230 0.00000 0.00000 0.00000 -1.76230 0.00000 0.00000 -1.76230 0.00000 0.00000 0.00000 3.52461 0.00000 0.00000 3.52461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.120 0.000 0.000 743.120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.985 0.000 0.000 885.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557088E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557088E-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 0.4214659E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214659E-02 :DEN : DENSITY INTEGRALS = -19163.469884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475104 -3.3475104 -3.3434063 -3.3434063 -3.3377417 :EIG00006: -3.3368702 -1.9685556 -1.9683132 -1.9677655 -1.9677655 :EIG00011: -1.9677082 -1.9677082 -1.9675617 -1.9675418 -1.9667361 :EIG00016: -1.9666904 -1.7310008 -1.7143335 -0.7938757 -0.6957524 :EIG00021: -0.5447785 -0.5447785 -0.5184148 -0.5097194 -0.5097194 :EIG00026: -0.4253637 -0.2545100 -0.1729240 0.2470592 0.2824111 :EIG00031: 0.2865820 0.3043442 0.3043442 0.3374994 0.3374994 :EIG00036: 0.3430232 0.3922733 0.4130406 0.4130406 0.4140857 :EIG00041: 0.4140857 0.4898744 0.5275786 0.5291245 0.5556716 :EIG00046: 0.5556716 0.5700669 0.6799761 0.7542367 0.7542367 :EIG00051: 0.7582036 0.7836487 0.8344193 0.8350165 0.8365568 :EIG00056: 0.8485141 0.8485141 0.8574791 0.8574791 0.8593240 :EIG00061: 0.8625321 0.8672221 0.8672221 0.8745998 0.8831555 :EIG00066: 0.8831555 0.9005788 0.9363571 0.9635144 0.9932324 :EIG00071: 1.0110804 1.0594823 1.0801572 1.0869741 1.0869741 :EIG00076: 1.1078734 1.1078734 1.1831559 1.2509079 1.2509079 :EIG00081: 1.2675082 1.3574049 1.4378574 1.4617634 1.4617634 :EIG00086: 1.5264285 1.5313946 1.5703041 1.5762249 1.5762249 :EIG00091: 1.6789660 1.6789660 1.6921460 1.7607902 1.8687614 :EIG00096: 1.9084066 1.9084066 1.9483054 1.9675974 1.9675974 :EIG00101: 1.9687646 1.9910653 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527581 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155923 :BAN00045: 45 0.494277 0.557225 1.93414663 :BAN00046: 46 0.496352 0.557225 1.90546267 :BAN00047: 47 0.514521 0.657693 0.09557673 :BAN00048: 48 0.517747 0.681869 0.08326936 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783649 0.837073 0.00000000 :BAN00053: 53 0.822474 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957095 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800567 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3528 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210582 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501847 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827548290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180787 Ry :2S 001: 2S -59.166770712 Ry :2PP001: 2P* -50.869041741 Ry :2P 001: 2P -49.951614185 Ry :3S 001: 3S -5.836377368 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.597 0.000 0.000 -582.597 :1S 002: 1S -860.072479203 Ry :2S 002: 2S -108.204874123 Ry :2PP002: 2P* -96.561433168 Ry :2P 002: 2P -93.874148274 Ry :3S 002: 3S -12.961724239 Ry :3PP002: 3P* -9.050683210 Ry :3P 002: 3P -8.681632335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883594 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.657 0.000 0.000 -764.657 :1S 004: 1S -2844.675269280 Ry :2S 004: 2S -451.659433612 Ry :2PP004: 2P* -425.873742717 Ry :2P 004: 2P -395.508389539 Ry :3S 004: 3S -95.664225027 Ry :3PP004: 3P* -84.798268626 Ry :3P 004: 3P -78.879779713 Ry :3DD004: 3D* -59.857950882 Ry :3D 004: 3D -58.591791061 Ry :4S 004: 4S -18.370083838 Ry :4PP004: 4P* -14.373274109 Ry :4P 004: 4P -13.115510974 Ry :4DD004: 4D* -6.567092173 Ry :4D 004: 4D -6.348976925 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867623 0.000000 14883.117307 14888.984930 :RTO002: 2 39.249796 0.000000 34991.569863 35030.819659 :RTO003: 3 15.200852 0.000000 304.050021 319.250873 :RTO004: 4 321.199430 0.000000 350518.815611 350840.015041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212834 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213241 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000695 :DIS : CHARGE DISTANCE ( 0.0006203 for atom 1 spin 1) 0.0002767 :BIG check (qbig,qrms,qtot) 0.207D-03 0.260D-03 0.277D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003530 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 1.0024 Expected 0.0045 Next 0.0047 All 1.0026 :INFO : Bounds 0.100D+00 0.200D+00 0.211D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.986 RED 1.002 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.473D-02 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.225D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.332D-04 |PRATT|= 0.150D-02 ANGLE= 100.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.523 0.000 0.000 160.523 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 0.000 160.523 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 160.523000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84548 *10**21 V / m**2 V20 TOT/SRF= 0.73221 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42274 0.00000 0.00000 -0.42274 0.00000 0.00000 0.00000 -0.42274 0.00000 0.00000 -0.42274 0.00000 0.00000 0.00000 0.84548 0.00000 0.00000 0.84548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83701 *10**21 V / m**2 V20 TOT/SRF= -1.59090 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 -1.83701 0.00000 0.00000 -1.83701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07992 *10**21 V / m**2 V20 TOT/SRF= 0.93524 -0.09372 V22 TOT/SRF= 0.00000 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 1.07992 0.00000 0.00000 1.07992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90286E-01 :EFG004: EFG = 3.52454 *10**21 V / m**2 V20 TOT/SRF= 3.05234 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76227 0.00000 0.00000 -1.76227 0.00000 0.00000 0.00000 -1.76227 0.00000 0.00000 -1.76227 0.00000 0.00000 0.00000 3.52454 0.00000 0.00000 3.52454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.101 0.000 0.000 743.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.994 0.000 0.000 885.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557007E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214654E-02 :DEN : DENSITY INTEGRALS = -19163.470250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475104 -3.3475104 -3.3434063 -3.3434063 -3.3377416 :EIG00006: -3.3368700 -1.9685552 -1.9683128 -1.9677649 -1.9677649 :EIG00011: -1.9677076 -1.9677076 -1.9675613 -1.9675413 -1.9667355 :EIG00016: -1.9666898 -1.7309997 -1.7143324 -0.7938751 -0.6957518 :EIG00021: -0.5447777 -0.5447777 -0.5184141 -0.5097185 -0.5097185 :EIG00026: -0.4253631 -0.2545101 -0.1729241 0.2470595 0.2824109 :EIG00031: 0.2865825 0.3043447 0.3043447 0.3374993 0.3374993 :EIG00036: 0.3430232 0.3922731 0.4130404 0.4130404 0.4140863 :EIG00041: 0.4140863 0.4898744 0.5275786 0.5291245 0.5556715 :EIG00046: 0.5556715 0.5700669 0.6799762 0.7542367 0.7542367 :EIG00051: 0.7582041 0.7836495 0.8344192 0.8350182 0.8365570 :EIG00056: 0.8485158 0.8485158 0.8574807 0.8574807 0.8593256 :EIG00061: 0.8625334 0.8672238 0.8672238 0.8746013 0.8831574 :EIG00066: 0.8831574 0.9005794 0.9363585 0.9635149 0.9932333 :EIG00071: 1.0110810 1.0594824 1.0801575 1.0869743 1.0869743 :EIG00076: 1.1078739 1.1078739 1.1831561 1.2509081 1.2509081 :EIG00081: 1.2675085 1.3574051 1.4378574 1.4617636 1.4617636 :EIG00086: 1.5264284 1.5313948 1.5703039 1.5762249 1.5762249 :EIG00091: 1.6789662 1.6789662 1.6921457 1.7607903 1.8687614 :EIG00096: 1.9084066 1.9084066 1.9483057 1.9675974 1.9675974 :EIG00101: 1.9687647 1.9910658 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421908 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527581 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155933 :BAN00045: 45 0.494277 0.557225 1.93414708 :BAN00046: 46 0.496352 0.557225 1.90546306 :BAN00047: 47 0.514521 0.657693 0.09557709 :BAN00048: 48 0.517747 0.681869 0.08326970 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835743 0.00000000 :BAN00052: 52 0.783650 0.837074 0.00000000 :BAN00053: 53 0.822475 0.842438 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957105 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800538 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210595 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501801 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827516667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180523 Ry :2S 001: 2S -59.166770406 Ry :2PP001: 2P* -50.869041438 Ry :2P 001: 2P -49.951613882 Ry :3S 001: 3S -5.836377279 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.585 0.000 0.000 -582.585 :1S 002: 1S -860.072478400 Ry :2S 002: 2S -108.204873458 Ry :2PP002: 2P* -96.561432487 Ry :2P 002: 2P -93.874147595 Ry :3S 002: 3S -12.961723654 Ry :3PP002: 3P* -9.050682631 Ry :3P 002: 3P -8.681631760 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544882421 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.666 0.000 0.000 -764.666 :1S 004: 1S -2844.675264952 Ry :2S 004: 2S -451.659429530 Ry :2PP004: 2P* -425.873738583 Ry :2P 004: 2P -395.508385423 Ry :3S 004: 3S -95.664221477 Ry :3PP004: 3P* -84.798265047 Ry :3P 004: 3P -78.879776167 Ry :3DD004: 3D* -59.857947255 Ry :3D 004: 3D -58.591787444 Ry :4S 004: 4S -18.370081247 Ry :4PP004: 4P* -14.373271563 Ry :4P 004: 4P -13.115508490 Ry :4DD004: 4D* -6.567089815 Ry :4D 004: 4D -6.348974588 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867626 0.000000 14883.117305 14888.984931 :RTO002: 2 39.249790 0.000000 34991.569865 35030.819655 :RTO003: 3 15.200851 0.000000 304.050020 319.250871 :RTO004: 4 321.199361 0.000000 350518.815461 350840.014822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :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 = 0.0006208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0006208 for atom 1 spin 1) 0.0002775 :BIG check (qbig,qrms,qtot) 0.207D-03 0.260D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003532 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0015 Expected 0.0047 Next 0.0061 All 1.0006 :INFO : Bounds 0.100D+00 0.200D+00 0.165D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.040 RED 1.002 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.607D-02 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.230D-03 ANGLE= 73.9 DEGREES :DIRB : |BROYD|= 0.659D-04 |PRATT|= 0.150D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213236 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.516 0.000 0.000 160.516 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 0.000 160.516 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 160.516000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84592 *10**21 V / m**2 V20 TOT/SRF= 0.73258 -0.03494 V22 TOT/SRF= 0.00000 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 = 0.34436E+00 :EFG002: EFG = -1.83699 *10**21 V / m**2 V20 TOT/SRF= -1.59088 -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 0.91849 0.00000 0.00000 0.91849 0.00000 0.00000 0.00000 0.91849 0.00000 0.00000 0.91849 0.00000 0.00000 0.00000 -1.83699 0.00000 0.00000 -1.83699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07997 *10**21 V / m**2 V20 TOT/SRF= 0.93528 -0.09372 V22 TOT/SRF= 0.00000 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 1.07997 0.00000 0.00000 1.07997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90285E-01 :EFG004: EFG = 3.52470 *10**21 V / m**2 V20 TOT/SRF= 3.05248 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76235 0.00000 0.00000 -1.76235 0.00000 0.00000 0.00000 -1.76235 0.00000 0.00000 -1.76235 0.00000 0.00000 0.00000 3.52470 0.00000 0.00000 3.52470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.086 0.000 0.000 743.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.989 0.000 0.000 885.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214647E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214647E-02 :DEN : DENSITY INTEGRALS = -19163.469733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475100 -3.3475100 -3.3434059 -3.3434059 -3.3377432 :EIG00006: -3.3368716 -1.9685576 -1.9683152 -1.9677673 -1.9677673 :EIG00011: -1.9677100 -1.9677100 -1.9675637 -1.9675438 -1.9667379 :EIG00016: -1.9666922 -1.7310012 -1.7143339 -0.7938759 -0.6957525 :EIG00021: -0.5447789 -0.5447789 -0.5184153 -0.5097198 -0.5097198 :EIG00026: -0.4253641 -0.2545103 -0.1729246 0.2470592 0.2824108 :EIG00031: 0.2865818 0.3043440 0.3043440 0.3374990 0.3374990 :EIG00036: 0.3430236 0.3922741 0.4130402 0.4130402 0.4140856 :EIG00041: 0.4140856 0.4898737 0.5275795 0.5291238 0.5556713 :EIG00046: 0.5556713 0.5700677 0.6799758 0.7542360 0.7542360 :EIG00051: 0.7582031 0.7836482 0.8344195 0.8350163 0.8365566 :EIG00056: 0.8485138 0.8485138 0.8574786 0.8574786 0.8593235 :EIG00061: 0.8625316 0.8672217 0.8672217 0.8745993 0.8831553 :EIG00066: 0.8831553 0.9005783 0.9363569 0.9635140 0.9932320 :EIG00071: 1.0110800 1.0594821 1.0801569 1.0869740 1.0869740 :EIG00076: 1.1078732 1.1078732 1.1831557 1.2509075 1.2509075 :EIG00081: 1.2675078 1.3574050 1.4378572 1.4617633 1.4617633 :EIG00086: 1.5264284 1.5313943 1.5703038 1.5762250 1.5762250 :EIG00091: 1.6789657 1.6789657 1.6921460 1.7607900 1.8687613 :EIG00096: 1.9084065 1.9084065 1.9483050 1.9675972 1.9675972 :EIG00101: 1.9687643 1.9910653 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458095 2.00000000 :BAN00042: 42 0.440395 0.494263 2.00000000 :BAN00043: 43 0.451254 0.527582 2.00000000 :BAN00044: 44 0.460398 0.546754 1.98155821 :BAN00045: 45 0.494277 0.557225 1.93414325 :BAN00046: 46 0.496351 0.557225 1.90545923 :BAN00047: 47 0.514522 0.657692 0.09557343 :BAN00048: 48 0.517747 0.681869 0.08326588 :BAN00049: 49 0.593311 0.754236 0.00000000 :BAN00050: 50 0.593778 0.754236 0.00000000 :BAN00051: 51 0.743764 0.835742 0.00000000 :BAN00052: 52 0.783648 0.837072 0.00000000 :BAN00053: 53 0.822473 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2999 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.956493 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800535 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3528 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210587 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501747 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -81.827596507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243183031 Ry :2S 001: 2S -59.166772523 Ry :2PP001: 2P* -50.869043635 Ry :2P 001: 2P -49.951616071 Ry :3S 001: 3S -5.836377631 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.576 0.000 0.000 -582.576 :1S 002: 1S -860.072481968 Ry :2S 002: 2S -108.204876678 Ry :2PP002: 2P* -96.561435761 Ry :2P 002: 2P -93.874150862 Ry :3S 002: 3S -12.961726208 Ry :3PP002: 3P* -9.050685168 Ry :3P 002: 3P -8.681634279 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883421 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.661 0.000 0.000 -764.661 :1S 004: 1S -2844.675268290 Ry :2S 004: 2S -451.659432825 Ry :2PP004: 2P* -425.873741885 Ry :2P 004: 2P -395.508388722 Ry :3S 004: 3S -95.664224671 Ry :3PP004: 3P* -84.798268249 Ry :3P 004: 3P -78.879779359 Ry :3DD004: 3D* -59.857950466 Ry :3D 004: 3D -58.591790653 Ry :4S 004: 4S -18.370083993 Ry :4PP004: 4P* -14.373274278 Ry :4P 004: 4P -13.115511166 Ry :4DD004: 4D* -6.567092400 Ry :4D 004: 4D -6.348977159 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867615 0.000000 14883.117342 14888.984957 :RTO002: 2 39.249819 0.000000 34991.569895 35030.819714 :RTO003: 3 15.200852 0.000000 304.050020 319.250873 :RTO004: 4 321.199437 0.000000 350518.815531 350840.014968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213236 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0006157 for atom 1 spin 1) 0.0002742 :BIG check (qbig,qrms,qtot) 0.205D-03 0.258D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0001946 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.9956 Expected 0.0061 Next 0.0054 All 0.9951 :INFO : Bounds 0.100D+00 0.200D+00 0.185D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.190 RED 0.996 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.541D-02 :DIRP : |BROYD|= 0.111D-04 |PRATT|= 0.242D-03 ANGLE= 103.5 DEGREES :DIRB : |BROYD|= 0.270D-04 |PRATT|= 0.150D-02 ANGLE= 125.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.510 0.000 0.000 160.510 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 0.000 160.510 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 160.510000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84565 *10**21 V / m**2 V20 TOT/SRF= 0.73235 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42282 0.00000 0.00000 -0.42282 0.00000 0.00000 0.00000 -0.42282 0.00000 0.00000 -0.42282 0.00000 0.00000 0.00000 0.84565 0.00000 0.00000 0.84565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83683 *10**21 V / m**2 V20 TOT/SRF= -1.59074 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91841 0.00000 0.00000 0.91841 0.00000 0.00000 0.00000 0.91841 0.00000 0.00000 0.91841 0.00000 0.00000 0.00000 -1.83683 0.00000 0.00000 -1.83683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07997 *10**21 V / m**2 V20 TOT/SRF= 0.93528 -0.09372 V22 TOT/SRF= 0.00000 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 1.07997 0.00000 0.00000 1.07997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90286E-01 :EFG004: EFG = 3.52470 *10**21 V / m**2 V20 TOT/SRF= 3.05248 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76235 0.00000 0.00000 -1.76235 0.00000 0.00000 0.00000 -1.76235 0.00000 0.00000 -1.76235 0.00000 0.00000 0.00000 3.52470 0.00000 0.00000 3.52470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.088 0.000 0.000 743.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.998 0.000 0.000 885.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214647E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214647E-02 :DEN : DENSITY INTEGRALS = -19163.469775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475101 -3.3475101 -3.3434060 -3.3434060 -3.3377425 :EIG00006: -3.3368709 -1.9685567 -1.9683143 -1.9677665 -1.9677665 :EIG00011: -1.9677092 -1.9677092 -1.9675628 -1.9675429 -1.9667371 :EIG00016: -1.9666914 -1.7310011 -1.7143339 -0.7938759 -0.6957524 :EIG00021: -0.5447788 -0.5447788 -0.5184152 -0.5097196 -0.5097196 :EIG00026: -0.4253640 -0.2545101 -0.1729242 0.2470593 0.2824110 :EIG00031: 0.2865819 0.3043441 0.3043441 0.3374992 0.3374992 :EIG00036: 0.3430235 0.3922738 0.4130404 0.4130404 0.4140857 :EIG00041: 0.4140857 0.4898741 0.5275792 0.5291242 0.5556715 :EIG00046: 0.5556715 0.5700675 0.6799760 0.7542364 0.7542364 :EIG00051: 0.7582034 0.7836484 0.8344194 0.8350162 0.8365567 :EIG00056: 0.8485138 0.8485138 0.8574786 0.8574786 0.8593235 :EIG00061: 0.8625316 0.8672216 0.8672216 0.8745993 0.8831552 :EIG00066: 0.8831552 0.9005786 0.9363568 0.9635142 0.9932321 :EIG00071: 1.0110802 1.0594822 1.0801571 1.0869741 1.0869741 :EIG00076: 1.1078733 1.1078733 1.1831559 1.2509077 1.2509077 :EIG00081: 1.2675080 1.3574050 1.4378574 1.4617634 1.4617634 :EIG00086: 1.5264285 1.5313945 1.5703040 1.5762250 1.5762250 :EIG00091: 1.6789659 1.6789659 1.6921460 1.7607902 1.8687614 :EIG00096: 1.9084066 1.9084066 1.9483053 1.9675973 1.9675973 :EIG00101: 1.9687645 1.9910654 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458095 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527582 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155791 :BAN00045: 45 0.494277 0.557225 1.93414339 :BAN00046: 46 0.496352 0.557225 1.90545842 :BAN00047: 47 0.514522 0.657693 0.09557378 :BAN00048: 48 0.517747 0.681869 0.08326650 :BAN00049: 49 0.593311 0.754236 0.00000000 :BAN00050: 50 0.593778 0.754236 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783648 0.837072 0.00000000 :BAN00053: 53 0.822473 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.956743 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800535 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3528 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210584 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501780 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827575518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243182185 Ry :2S 001: 2S -59.166771616 Ry :2PP001: 2P* -50.869042721 Ry :2P 001: 2P -49.951615159 Ry :3S 001: 3S -5.836377421 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.576 0.000 0.000 -582.576 :1S 002: 1S -860.072481047 Ry :2S 002: 2S -108.204875803 Ry :2PP002: 2P* -96.561434881 Ry :2P 002: 2P -93.874149983 Ry :3S 002: 3S -12.961725355 Ry :3PP002: 3P* -9.050684317 Ry :3P 002: 3P -8.681633430 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883416 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.669 0.000 0.000 -764.669 :1S 004: 1S -2844.675268882 Ry :2S 004: 2S -451.659433371 Ry :2PP004: 2P* -425.873742442 Ry :2P 004: 2P -395.508389275 Ry :3S 004: 3S -95.664225095 Ry :3PP004: 3P* -84.798268679 Ry :3P 004: 3P -78.879779782 Ry :3DD004: 3D* -59.857950908 Ry :3D 004: 3D -58.591791092 Ry :4S 004: 4S -18.370084215 Ry :4PP004: 4P* -14.373274491 Ry :4P 004: 4P -13.115511367 Ry :4DD004: 4D* -6.567092576 Ry :4D 004: 4D -6.348977331 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867620 0.000000 14883.117330 14888.984949 :RTO002: 2 39.249808 0.000000 34991.569891 35030.819699 :RTO003: 3 15.200852 0.000000 304.050021 319.250873 :RTO004: 4 321.199449 0.000000 350518.815557 350840.015006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436233 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003841 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0006184 for atom 1 spin 1) 0.0002752 :BIG check (qbig,qrms,qtot) 0.206D-03 0.259D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003520 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 1.0017 Expected 0.0054 Next 0.0032 All 1.0016 :INFO : Bounds 0.100D+00 0.200D+00 0.313D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.444 RED 1.002 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.320D-02 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.261D-03 ANGLE= 99.0 DEGREES :DIRB : |BROYD|= 0.647D-04 |PRATT|= 0.150D-02 ANGLE= 143.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213228 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.512 0.000 0.000 160.512 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.329 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.512 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.329000000 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 = 0.55067E+00 :EFG001: EFG = 0.84566 *10**21 V / m**2 V20 TOT/SRF= 0.73236 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42283 0.00000 0.00000 -0.42283 0.00000 0.00000 0.00000 -0.42283 0.00000 0.00000 -0.42283 0.00000 0.00000 0.00000 0.84566 0.00000 0.00000 0.84566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83716 *10**21 V / m**2 V20 TOT/SRF= -1.59102 -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 0.91858 0.00000 0.00000 0.91858 0.00000 0.00000 0.00000 0.91858 0.00000 0.00000 0.91858 0.00000 0.00000 0.00000 -1.83716 0.00000 0.00000 -1.83716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07988 *10**21 V / m**2 V20 TOT/SRF= 0.93520 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90286E-01 :EFG004: EFG = 3.52453 *10**21 V / m**2 V20 TOT/SRF= 3.05233 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76226 0.00000 0.00000 -1.76226 0.00000 0.00000 0.00000 -1.76226 0.00000 0.00000 -1.76226 0.00000 0.00000 0.00000 3.52453 0.00000 0.00000 3.52453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.112 0.000 0.000 743.112 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.974 0.000 0.000 885.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556977E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214652E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214652E-02 :DEN : DENSITY INTEGRALS = -19163.469931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475104 -3.3475104 -3.3434063 -3.3434063 -3.3377415 :EIG00006: -3.3368699 -1.9685564 -1.9683140 -1.9677661 -1.9677661 :EIG00011: -1.9677087 -1.9677087 -1.9675625 -1.9675425 -1.9667366 :EIG00016: -1.9666909 -1.7310007 -1.7143334 -0.7938755 -0.6957521 :EIG00021: -0.5447784 -0.5447784 -0.5184148 -0.5097193 -0.5097193 :EIG00026: -0.4253637 -0.2545102 -0.1729243 0.2470594 0.2824110 :EIG00031: 0.2865823 0.3043444 0.3043444 0.3374994 0.3374994 :EIG00036: 0.3430233 0.3922732 0.4130405 0.4130405 0.4140859 :EIG00041: 0.4140859 0.4898745 0.5275786 0.5291246 0.5556716 :EIG00046: 0.5556716 0.5700669 0.6799762 0.7542367 0.7542367 :EIG00051: 0.7582036 0.7836487 0.8344192 0.8350167 0.8365568 :EIG00056: 0.8485143 0.8485143 0.8574792 0.8574792 0.8593240 :EIG00061: 0.8625321 0.8672222 0.8672222 0.8745998 0.8831558 :EIG00066: 0.8831558 0.9005788 0.9363573 0.9635144 0.9932325 :EIG00071: 1.0110805 1.0594823 1.0801574 1.0869741 1.0869741 :EIG00076: 1.1078735 1.1078735 1.1831561 1.2509078 1.2509078 :EIG00081: 1.2675083 1.3574050 1.4378575 1.4617634 1.4617634 :EIG00086: 1.5264284 1.5313947 1.5703040 1.5762250 1.5762250 :EIG00091: 1.6789660 1.6789660 1.6921458 1.7607903 1.8687614 :EIG00096: 1.9084067 1.9084067 1.9483055 1.9675974 1.9675974 :EIG00101: 1.9687646 1.9910656 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527581 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155883 :BAN00045: 45 0.494277 0.557225 1.93414603 :BAN00046: 46 0.496352 0.557225 1.90546148 :BAN00047: 47 0.514521 0.657693 0.09557653 :BAN00048: 48 0.517747 0.681869 0.08326931 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783649 0.837073 0.00000000 :BAN00053: 53 0.822474 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957121 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800506 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210598 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501769 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999981 :SUM : SUM OF EIGENVALUES = -81.827560208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243180872 Ry :2S 001: 2S -59.166770848 Ry :2PP001: 2P* -50.869041877 Ry :2P 001: 2P -49.951614321 Ry :3S 001: 3S -5.836377267 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.593 0.000 0.000 -582.593 :1S 002: 1S -860.072480394 Ry :2S 002: 2S -108.204875234 Ry :2PP002: 2P* -96.561434301 Ry :2P 002: 2P -93.874149405 Ry :3S 002: 3S -12.961724884 Ry :3PP002: 3P* -9.050683850 Ry :3P 002: 3P -8.681632965 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883129 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.647 0.000 0.000 -764.647 :1S 004: 1S -2844.675267287 Ry :2S 004: 2S -451.659431943 Ry :2PP004: 2P* -425.873740979 Ry :2P 004: 2P -395.508387825 Ry :3S 004: 3S -95.664223973 Ry :3PP004: 3P* -84.798267541 Ry :3P 004: 3P -78.879778660 Ry :3DD004: 3D* -59.857949744 Ry :3D 004: 3D -58.591789934 Ry :4S 004: 4S -18.370083452 Ry :4PP004: 4P* -14.373273739 Ry :4P 004: 4P -13.115510631 Ry :4DD004: 4D* -6.567091871 Ry :4D 004: 4D -6.348976631 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867621 0.000000 14883.117311 14888.984932 :RTO002: 2 39.249804 0.000000 34991.569883 35030.819687 :RTO003: 3 15.200853 0.000000 304.050021 319.250873 :RTO004: 4 321.199433 0.000000 350518.815496 350840.014929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213228 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000304 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0006182 for atom 1 spin 1) 0.0002755 :BIG check (qbig,qrms,qtot) 0.206D-03 0.259D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001952 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003535 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 1.0027 Expected 0.0032 Next 0.0032 All 1.0040 :INFO : Bounds 0.999D-01 0.200D+00 0.315D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 1.003 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.318D-02 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.287D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.550D-04 |PRATT|= 0.151D-02 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.519 0.000 0.000 160.519 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 0.000 160.519 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 160.519000000 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 -------- --------- :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 = 0.55067E+00 :EFG001: EFG = 0.84562 *10**21 V / m**2 V20 TOT/SRF= 0.73233 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42281 0.00000 0.00000 -0.42281 0.00000 0.00000 0.00000 -0.42281 0.00000 0.00000 -0.42281 0.00000 0.00000 0.00000 0.84562 0.00000 0.00000 0.84562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83724 *10**21 V / m**2 V20 TOT/SRF= -1.59110 -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 0.91862 0.00000 0.00000 0.91862 0.00000 0.00000 0.00000 0.91862 0.00000 0.00000 0.91862 0.00000 0.00000 0.00000 -1.83724 0.00000 0.00000 -1.83724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07991 *10**21 V / m**2 V20 TOT/SRF= 0.93523 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90285E-01 :EFG004: EFG = 3.52464 *10**21 V / m**2 V20 TOT/SRF= 3.05243 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76232 0.00000 0.00000 -1.76232 0.00000 0.00000 0.00000 -1.76232 0.00000 0.00000 -1.76232 0.00000 0.00000 0.00000 3.52464 0.00000 0.00000 3.52464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.116 0.000 0.000 743.116 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 885.987 0.000 0.000 885.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214653E-02 :DEN : DENSITY INTEGRALS = -19163.469837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475101 -3.3475101 -3.3434060 -3.3434060 -3.3377414 :EIG00006: -3.3368698 -1.9685564 -1.9683140 -1.9677661 -1.9677661 :EIG00011: -1.9677087 -1.9677087 -1.9675625 -1.9675426 -1.9667366 :EIG00016: -1.9666909 -1.7310011 -1.7143339 -0.7938759 -0.6957525 :EIG00021: -0.5447789 -0.5447789 -0.5184152 -0.5097197 -0.5097197 :EIG00026: -0.4253641 -0.2545103 -0.1729243 0.2470592 0.2824110 :EIG00031: 0.2865818 0.3043440 0.3043440 0.3374993 0.3374993 :EIG00036: 0.3430233 0.3922734 0.4130404 0.4130404 0.4140856 :EIG00041: 0.4140856 0.4898747 0.5275789 0.5291247 0.5556717 :EIG00046: 0.5556717 0.5700672 0.6799760 0.7542366 0.7542366 :EIG00051: 0.7582033 0.7836483 0.8344192 0.8350163 0.8365566 :EIG00056: 0.8485139 0.8485139 0.8574787 0.8574787 0.8593236 :EIG00061: 0.8625317 0.8672217 0.8672217 0.8745994 0.8831553 :EIG00066: 0.8831553 0.9005784 0.9363569 0.9635141 0.9932321 :EIG00071: 1.0110801 1.0594821 1.0801571 1.0869739 1.0869739 :EIG00076: 1.1078732 1.1078732 1.1831558 1.2509075 1.2509075 :EIG00081: 1.2675080 1.3574048 1.4378574 1.4617632 1.4617632 :EIG00086: 1.5264282 1.5313944 1.5703037 1.5762248 1.5762248 :EIG00091: 1.6789657 1.6789657 1.6921458 1.7607900 1.8687612 :EIG00096: 1.9084064 1.9084064 1.9483052 1.9675972 1.9675972 :EIG00101: 1.9687643 1.9910652 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401703 0.441150 2.00000000 :BAN00041: 41 0.414086 0.458095 2.00000000 :BAN00042: 42 0.440395 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527582 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155896 :BAN00045: 45 0.494277 0.557225 1.93414615 :BAN00046: 46 0.496352 0.557225 1.90546202 :BAN00047: 47 0.514521 0.657693 0.09557683 :BAN00048: 48 0.517747 0.681869 0.08326958 :BAN00049: 49 0.593311 0.754237 0.00000000 :BAN00050: 50 0.593778 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783648 0.837072 0.00000000 :BAN00053: 53 0.822473 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957093 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800501 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3528 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210594 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501764 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827564525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243181486 Ry :2S 001: 2S -59.166771179 Ry :2PP001: 2P* -50.869042254 Ry :2P 001: 2P -49.951614694 Ry :3S 001: 3S -5.836377060 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.594 0.000 0.000 -582.594 :1S 002: 1S -860.072480543 Ry :2S 002: 2S -108.204875383 Ry :2PP002: 2P* -96.561434453 Ry :2P 002: 2P -93.874149556 Ry :3S 002: 3S -12.961724918 Ry :3PP002: 3P* -9.050683883 Ry :3P 002: 3P -8.681632995 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883675 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.658 0.000 0.000 -764.658 :1S 004: 1S -2844.675268550 Ry :2S 004: 2S -451.659433026 Ry :2PP004: 2P* -425.873742098 Ry :2P 004: 2P -395.508388931 Ry :3S 004: 3S -95.664224774 Ry :3PP004: 3P* -84.798268356 Ry :3P 004: 3P -78.879779461 Ry :3DD004: 3D* -59.857950582 Ry :3D 004: 3D -58.591790766 Ry :4S 004: 4S -18.370083986 Ry :4PP004: 4P* -14.373274268 Ry :4P 004: 4P -13.115511151 Ry :4DD004: 4D* -6.567092378 Ry :4D 004: 4D -6.348977136 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867619 0.000000 14883.117326 14888.984946 :RTO002: 2 39.249799 0.000000 34991.569893 35030.819692 :RTO003: 3 15.200852 0.000000 304.050021 319.250873 :RTO004: 4 321.199434 0.000000 350518.815538 350840.014972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212833 :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= 12.4248778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0006165 for atom 1 spin 1) 0.0002755 :BIG check (qbig,qrms,qtot) 0.206D-03 0.259D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10598 DISTAN 0.0001950 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003523 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.9978 Expected 0.0032 Next 0.0031 All 0.9968 :INFO : Bounds 0.100D+00 0.200D+00 0.326D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 0.998 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.307D-02 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.303D-03 ANGLE= 104.0 DEGREES :DIRB : |BROYD|= 0.482D-04 |PRATT|= 0.151D-02 ANGLE= 131.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4248906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213226 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.522 0.000 0.000 160.522 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.329 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.522 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.329000000 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 = 0.55067E+00 :EFG001: EFG = 0.84542 *10**21 V / m**2 V20 TOT/SRF= 0.73216 -0.03494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42271 0.00000 0.00000 -0.42271 0.00000 0.00000 0.00000 -0.42271 0.00000 0.00000 -0.42271 0.00000 0.00000 0.00000 0.84542 0.00000 0.00000 0.84542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.83712 *10**21 V / m**2 V20 TOT/SRF= -1.59099 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91856 0.00000 0.00000 0.91856 0.00000 0.00000 0.00000 0.91856 0.00000 0.00000 0.91856 0.00000 0.00000 0.00000 -1.83712 0.00000 0.00000 -1.83712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63961E+00 :EFG003: EFG = 1.07990 *10**21 V / m**2 V20 TOT/SRF= 0.93522 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90286E-01 :EFG004: EFG = 3.52458 *10**21 V / m**2 V20 TOT/SRF= 3.05238 0.01232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76229 0.00000 0.00000 -1.76229 0.00000 0.00000 0.00000 -1.76229 0.00000 0.00000 -1.76229 0.00000 0.00000 0.00000 3.52458 0.00000 0.00000 3.52458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.109 0.000 0.000 743.109 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 885.991 0.000 0.000 885.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4015595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654097E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214650E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214650E-02 :DEN : DENSITY INTEGRALS = -19163.469867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19859 -0.83429 v5,v5c,v5x -1.05166 -0.29132 -0.76034 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475113 -3.3475113 -3.3434071 -3.3434071 -3.3377419 :EIG00006: -3.3368704 -1.9685564 -1.9683140 -1.9677661 -1.9677661 :EIG00011: -1.9677088 -1.9677088 -1.9675625 -1.9675426 -1.9667367 :EIG00016: -1.9666910 -1.7310006 -1.7143334 -0.7938754 -0.6957520 :EIG00021: -0.5447783 -0.5447783 -0.5184148 -0.5097191 -0.5097191 :EIG00026: -0.4253636 -0.2545103 -0.1729243 0.2470595 0.2824109 :EIG00031: 0.2865824 0.3043445 0.3043445 0.3374991 0.3374991 :EIG00036: 0.3430230 0.3922725 0.4130402 0.4130402 0.4140860 :EIG00041: 0.4140860 0.4898742 0.5275778 0.5291244 0.5556712 :EIG00046: 0.5556712 0.5700661 0.6799762 0.7542365 0.7542365 :EIG00051: 0.7582037 0.7836488 0.8344189 0.8350168 0.8365568 :EIG00056: 0.8485144 0.8485144 0.8574792 0.8574792 0.8593241 :EIG00061: 0.8625321 0.8672222 0.8672222 0.8745998 0.8831558 :EIG00066: 0.8831558 0.9005791 0.9363572 0.9635145 0.9932325 :EIG00071: 1.0110807 1.0594822 1.0801575 1.0869741 1.0869741 :EIG00076: 1.1078736 1.1078736 1.1831562 1.2509079 1.2509079 :EIG00081: 1.2675084 1.3574050 1.4378576 1.4617635 1.4617635 :EIG00086: 1.5264282 1.5313949 1.5703040 1.5762249 1.5762249 :EIG00091: 1.6789662 1.6789662 1.6921457 1.7607903 1.8687615 :EIG00096: 1.9084067 1.9084067 1.9483056 1.9675975 1.9675975 :EIG00101: 1.9687647 1.9910655 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369577 0.421907 2.00000000 :BAN00039: 39 0.378325 0.439452 2.00000000 :BAN00040: 40 0.401704 0.441149 2.00000000 :BAN00041: 41 0.414086 0.458094 2.00000000 :BAN00042: 42 0.440394 0.494264 2.00000000 :BAN00043: 43 0.451255 0.527580 2.00000000 :BAN00044: 44 0.460398 0.546755 1.98155885 :BAN00045: 45 0.494276 0.557225 1.93414684 :BAN00046: 46 0.496351 0.557225 1.90546156 :BAN00047: 47 0.514521 0.657692 0.09557695 :BAN00048: 48 0.517746 0.681869 0.08326956 :BAN00049: 49 0.593310 0.754237 0.00000000 :BAN00050: 50 0.593777 0.754237 0.00000000 :BAN00051: 51 0.743765 0.835742 0.00000000 :BAN00052: 52 0.783649 0.837073 0.00000000 :BAN00053: 53 0.822474 0.842436 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04036 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4239 6.1928 0.0261 2.1185 4.3054 0.0000 1.2998 1.2748 1.1699 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0623 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1204 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957248 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0035 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0129 -0.3711 9.9608 -1.9675 0.0003 -1.6813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.800488 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6976 0.1706 -0.5861 0.0298 -0.6592 0.0089 -0.6936 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3256 0.3054 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.210595 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 0.1629 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 -1.7067 4.7715 -0.5225 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3641 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501779 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827569675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243182374 Ry :2S 001: 2S -59.166771943 Ry :2PP001: 2P* -50.869043027 Ry :2P 001: 2P -49.951615466 Ry :3S 001: 3S -5.836377984 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.589 0.000 0.000 -582.589 :1S 002: 1S -860.072480834 Ry :2S 002: 2S -108.204875594 Ry :2PP002: 2P* -96.561434679 Ry :2P 002: 2P -93.874149780 Ry :3S 002: 3S -12.961724973 Ry :3PP002: 3P* -9.050683937 Ry :3P 002: 3P -8.681633047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544883002 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.662 0.000 0.000 -764.662 :1S 004: 1S -2844.675267603 Ry :2S 004: 2S -451.659432217 Ry :2PP004: 2P* -425.873741262 Ry :2P 004: 2P -395.508388105 Ry :3S 004: 3S -95.664224163 Ry :3PP004: 3P* -84.798267735 Ry :3P 004: 3P -78.879778850 Ry :3DD004: 3D* -59.857949945 Ry :3D 004: 3D -58.591790133 Ry :4S 004: 4S -18.370083536 Ry :4PP004: 4P* -14.373273819 Ry :4P 004: 4P -13.115510706 Ry :4DD004: 4D* -6.567091934 Ry :4D 004: 4D -6.348976692 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867625 0.000000 14883.117329 14888.984953 :RTO002: 2 39.249805 0.000000 34991.569897 35030.819702 :RTO003: 3 15.200853 0.000000 304.050021 319.250873 :RTO004: 4 321.199440 0.000000 350518.815506 350840.014946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212830 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4248906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213226 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000304 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0006210 for atom 1 spin 1) 0.0002765 :BIG check (qbig,qrms,qtot) 0.207D-03 0.260D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10600 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003533 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 1.0029 Expected 0.0031 Next 0.3996 All 1.0028 :INFO : Bounds 0.999D-01 0.200D+00 0.250D+00 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.423 RED 1.003 PRED 0.003 NEXT 0.400 :INFO : DMIXM and Projections 0.999D-01 0.400D+00 :DIRP : |BROYD|= 0.446D-02 |PRATT|= 0.335D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.152D-02 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215422 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.520 0.000 0.000 160.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.329 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.329000000 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 = 0.55078E+00 :EFG001: EFG = 0.86628 *10**21 V / m**2 V20 TOT/SRF= 0.75022 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43314 0.00000 0.00000 -0.43314 0.00000 0.00000 0.00000 -0.43314 0.00000 0.00000 -0.43314 0.00000 0.00000 0.00000 0.86628 0.00000 0.00000 0.86628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.84760 *10**21 V / m**2 V20 TOT/SRF= -1.60007 -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 0.92380 0.00000 0.00000 0.92380 0.00000 0.00000 0.00000 0.92380 0.00000 0.00000 0.92380 0.00000 0.00000 0.00000 -1.84760 0.00000 0.00000 -1.84760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63946E+00 :EFG003: EFG = 1.08754 *10**21 V / m**2 V20 TOT/SRF= 0.94183 -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 -0.54377 0.00000 0.00000 -0.54377 0.00000 0.00000 0.00000 -0.54377 0.00000 0.00000 -0.54377 0.00000 0.00000 0.00000 1.08754 0.00000 0.00000 1.08754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90136E-01 :EFG004: EFG = 3.54714 *10**21 V / m**2 V20 TOT/SRF= 3.07191 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77357 0.00000 0.00000 -1.77357 0.00000 0.00000 0.00000 -1.77357 0.00000 0.00000 -1.77357 0.00000 0.00000 0.00000 3.54714 0.00000 0.00000 3.54714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.622 0.000 0.000 742.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 888.080 0.000 0.000 888.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3996731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3996731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558076E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655349E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655349E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214749E-02 :DEN : DENSITY INTEGRALS = -19163.446761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63566 0.19858 -0.83424 v5,v5c,v5x -1.05129 -0.29088 -0.76042 :VZERY:v0,v0c,v0x -0.75289 0.00000 -0.75289 v5,v5c,v5x -0.75289 0.00000 -0.75289 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63481 v5,v5c,v5x 0.33439 0.96919 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473527 -3.3473527 -3.3432485 -3.3432485 -3.3377272 :EIG00006: -3.3368558 -1.9686241 -1.9683818 -1.9678263 -1.9678263 :EIG00011: -1.9677690 -1.9677690 -1.9676294 -1.9676095 -1.9667946 :EIG00016: -1.9667489 -1.7311308 -1.7144635 -0.7940015 -0.6958784 :EIG00021: -0.5449151 -0.5449151 -0.5185368 -0.5098568 -0.5098568 :EIG00026: -0.4254778 -0.2545096 -0.1729471 0.2469853 0.2824217 :EIG00031: 0.2864413 0.3042227 0.3042227 0.3375164 0.3375164 :EIG00036: 0.3430618 0.3924382 0.4130623 0.4130623 0.4139837 :EIG00041: 0.4139837 0.4899112 0.5277640 0.5291361 0.5557192 :EIG00046: 0.5557192 0.5702415 0.6799198 0.7542100 0.7542100 :EIG00051: 0.7581126 0.7835281 0.8344703 0.8348821 0.8365028 :EIG00056: 0.8483742 0.8483742 0.8573444 0.8573444 0.8591855 :EIG00061: 0.8624138 0.8670887 0.8670887 0.8744703 0.8830162 :EIG00066: 0.8830162 0.9004407 0.9362582 0.9634071 0.9931298 :EIG00071: 1.0109451 1.0594527 1.0800769 1.0869225 1.0869225 :EIG00076: 1.1077825 1.1077825 1.1830780 1.2508361 1.2508361 :EIG00081: 1.2674169 1.3573759 1.4378218 1.4617105 1.4617105 :EIG00086: 1.5264210 1.5312895 1.5702614 1.5762017 1.5762017 :EIG00091: 1.6788754 1.6788754 1.6921710 1.7607306 1.8687183 :EIG00096: 1.9083492 1.9083492 1.9482115 1.9675362 1.9675362 :EIG00101: 1.9686864 1.9909881 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369600 0.421790 2.00000000 :BAN00039: 39 0.378305 0.439511 2.00000000 :BAN00040: 40 0.401594 0.441213 2.00000000 :BAN00041: 41 0.413984 0.458219 2.00000000 :BAN00042: 42 0.440472 0.494303 2.00000000 :BAN00043: 43 0.451278 0.527767 2.00000000 :BAN00044: 44 0.460380 0.546754 1.98159955 :BAN00045: 45 0.494415 0.557270 1.93405473 :BAN00046: 46 0.496433 0.557270 1.90559831 :BAN00047: 47 0.514620 0.657697 0.09553289 :BAN00048: 48 0.517827 0.681829 0.08321452 :BAN00049: 49 0.593425 0.754210 0.00000000 :BAN00050: 50 0.593891 0.754210 0.00000000 :BAN00051: 51 0.743732 0.835616 0.00000000 :BAN00052: 52 0.783528 0.836936 0.00000000 :BAN00053: 53 0.822354 0.842302 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1917 0.0261 2.1185 4.3053 0.0000 1.2999 1.2740 1.1695 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3959 6.1194 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.914757 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5400 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.802638 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 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3053 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.209454 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499167 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7068 4.7715 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3260 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.498280 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830204634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1362909245 = 26.1704855557 sum_i Sigma_oo(i)*n(i)/2= 81.8982492251 *n/2= 81.8670502574 :EORB -0.695408856422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243242989 Ry :2S 001: 2S -59.166795008 Ry :2PP001: 2P* -50.869073386 Ry :2P 001: 2P -49.951645131 Ry :3S 001: 3S -5.836271610 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.339 0.000 0.000 -582.339 :1S 002: 1S -860.072557134 Ry :2S 002: 2S -108.204948779 Ry :2PP002: 2P* -96.561508213 Ry :2P 002: 2P -93.874223259 Ry :3S 002: 3S -12.961790275 Ry :3PP002: 3P* -9.050748797 Ry :3P 002: 3P -8.681697577 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545044251 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.500 0.000 0.000 -766.500 :1S 004: 1S -2844.675530278 Ry :2S 004: 2S -451.659663824 Ry :2PP004: 2P* -425.873978732 Ry :2P 004: 2P -395.508623442 Ry :3S 004: 3S -95.664410003 Ry :3PP004: 3P* -84.798455908 Ry :3P 004: 3P -78.879964678 Ry :3DD004: 3D* -59.858141703 Ry :3D 004: 3D -58.591981076 Ry :4S 004: 4S -18.370226283 Ry :4PP004: 4P* -14.373415910 Ry :4P 004: 4P -13.115651443 Ry :4DD004: 4D* -6.567230674 Ry :4D 004: 4D -6.349115020 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866495 0.000000 14883.120043 14888.986538 :RTO002: 2 39.249537 0.000000 34991.571282 35030.820818 :RTO003: 3 15.200825 0.000000 304.050093 319.250918 :RTO004: 4 321.199603 0.000000 350518.823404 350840.023006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4176394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4215422 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4968384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001550 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002375 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003239 :DIS : CHARGE DISTANCE ( 0.0007388 for atom 1 spin 1) 0.0003638 :BIG check (qbig,qrms,qtot) 0.246D-03 0.302D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10257 DISTAN 0.0002633 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002051 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.0367 Expected 0.3996 Next 0.8732 All 0.6327 :INFO : Bounds 0.158D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.037 PRED 0.400 NEXT 0.873 :INFO : DMIXM and Projections 0.115D+00 0.873D+00 :DIRP : |BROYD|= 0.131D-02 |PRATT|= 0.483D-03 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.110D-02 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267032 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.473596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.283 0.000 0.000 160.283 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.580 0.000 0.000 121.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.283 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.283000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.580000000 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 = 0.55075E+00 :EFG001: EFG = 0.86174 *10**21 V / m**2 V20 TOT/SRF= 0.74629 -0.03472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43087 0.00000 0.00000 -0.43087 0.00000 0.00000 0.00000 -0.43087 0.00000 0.00000 -0.43087 0.00000 0.00000 0.00000 0.86174 0.00000 0.00000 0.86174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.84348 *10**21 V / m**2 V20 TOT/SRF= -1.59650 -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 0.92174 0.00000 0.00000 0.92174 0.00000 0.00000 0.00000 0.92174 0.00000 0.00000 0.92174 0.00000 0.00000 0.00000 -1.84348 0.00000 0.00000 -1.84348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08526 *10**21 V / m**2 V20 TOT/SRF= 0.93986 -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 -0.54263 0.00000 0.00000 -0.54263 0.00000 0.00000 0.00000 -0.54263 0.00000 0.00000 -0.54263 0.00000 0.00000 0.00000 1.08526 0.00000 0.00000 1.08526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90190E-01 :EFG004: EFG = 3.53862 *10**21 V / m**2 V20 TOT/SRF= 3.06453 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76931 0.00000 0.00000 -1.76931 0.00000 0.00000 0.00000 -1.76931 0.00000 0.00000 -1.76931 0.00000 0.00000 0.00000 3.53862 0.00000 0.00000 3.53862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.736 0.000 0.000 742.736 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 887.386 0.000 0.000 887.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654904E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654904E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214673E-02 :DEN : DENSITY INTEGRALS = -19163.449628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19859 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63567 0.19859 -0.83426 v5,v5c,v5x -1.05142 -0.29101 -0.76040 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33443 0.96924 -0.63481 v5,v5c,v5x 0.33443 0.96924 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474712 -3.3474712 -3.3433673 -3.3433673 -3.3378131 :EIG00006: -3.3369417 -1.9686220 -1.9683796 -1.9678267 -1.9678267 :EIG00011: -1.9677694 -1.9677694 -1.9676274 -1.9676074 -1.9667959 :EIG00016: -1.9667502 -1.7310829 -1.7144157 -0.7939548 -0.6958316 :EIG00021: -0.5448654 -0.5448654 -0.5184917 -0.5098070 -0.5098070 :EIG00026: -0.4254360 -0.2545159 -0.1729488 0.2470075 0.2824024 :EIG00031: 0.2864921 0.3042674 0.3042674 0.3374804 0.3374804 :EIG00036: 0.3430331 0.3923417 0.4130309 0.4130309 0.4140166 :EIG00041: 0.4140166 0.4898459 0.5276508 0.5290886 0.5556609 :EIG00046: 0.5556609 0.5701274 0.6799323 0.7541879 0.7541879 :EIG00051: 0.7581348 0.7835696 0.8344297 0.8349324 0.8365190 :EIG00056: 0.8484256 0.8484256 0.8573939 0.8573939 0.8592363 :EIG00061: 0.8624561 0.8671379 0.8671379 0.8745173 0.8830669 :EIG00066: 0.8830669 0.9004893 0.9362906 0.9634447 0.9931633 :EIG00071: 1.0109935 1.0594549 1.0801022 1.0869393 1.0869393 :EIG00076: 1.1078142 1.1078142 1.1831009 1.2508569 1.2508569 :EIG00081: 1.2674443 1.3573838 1.4378272 1.4617268 1.4617268 :EIG00086: 1.5264078 1.5313251 1.5702715 1.5762026 1.5762026 :EIG00091: 1.6789035 1.6789035 1.6921585 1.7607455 1.8687317 :EIG00096: 1.9083657 1.9083657 1.9482401 1.9675525 1.9675525 :EIG00101: 1.9687132 1.9910094 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369573 0.421830 2.00000000 :BAN00039: 39 0.378302 0.439446 2.00000000 :BAN00040: 40 0.401633 0.441150 2.00000000 :BAN00041: 41 0.414017 0.458129 2.00000000 :BAN00042: 42 0.440406 0.494236 2.00000000 :BAN00043: 43 0.451232 0.527653 2.00000000 :BAN00044: 44 0.460375 0.546717 1.98159530 :BAN00045: 45 0.494320 0.557215 1.93411863 :BAN00046: 46 0.496354 0.557215 1.90557165 :BAN00047: 47 0.514553 0.657667 0.09553728 :BAN00048: 48 0.517752 0.681833 0.08319335 :BAN00049: 49 0.593334 0.754188 0.00000000 :BAN00050: 50 0.593800 0.754188 0.00000000 :BAN00051: 51 0.743713 0.835661 0.00000000 :BAN00052: 52 0.783570 0.836986 0.00000000 :BAN00053: 53 0.822394 0.842351 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04035 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1938 0.0261 2.1184 4.3053 0.0000 1.3002 1.2743 1.1689 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3077 0.3809 0.3615 0.3960 6.1214 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.886354 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3912 1.5904 0.3956 0.0565 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.780794 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421230 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209494 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 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2737 0.3279 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.497303 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831355793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243356452 Ry :2S 001: 2S -59.166914023 Ry :2PP001: 2P* -50.869191682 Ry :2P 001: 2P -49.951763490 Ry :3S 001: 3S -5.836381754 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.407 0.000 0.000 -582.407 :1S 002: 1S -860.072556677 Ry :2S 002: 2S -108.204947149 Ry :2PP002: 2P* -96.561506743 Ry :2P 002: 2P -93.874221769 Ry :3S 002: 3S -12.961789689 Ry :3PP002: 3P* -9.050748284 Ry :3P 002: 3P -8.681697127 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544985194 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.898 0.000 0.000 -765.898 :1S 004: 1S -2844.675431098 Ry :2S 004: 2S -451.659576147 Ry :2PP004: 2P* -425.873888844 Ry :2P 004: 2P -395.508534355 Ry :3S 004: 3S -95.664339804 Ry :3PP004: 3P* -84.798384822 Ry :3P 004: 3P -78.879894484 Ry :3DD004: 3D* -59.858069232 Ry :3D 004: 3D -58.591908917 Ry :4S 004: 4S -18.370172613 Ry :4PP004: 4P* -14.373362517 Ry :4P 004: 4P -13.115598596 Ry :4DD004: 4D* -6.567178646 Ry :4D 004: 4D -6.349063159 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867814 0.000000 14883.120262 14888.988077 :RTO002: 2 39.249765 0.000000 34991.570926 35030.820692 :RTO003: 3 15.200798 0.000000 304.050067 319.250865 :RTO004: 4 321.198485 0.000000 350518.820438 350840.018923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212298 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267032 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002074 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003144 :DIS : CHARGE DISTANCE ( 0.0010873 for atom 1 spin 1) 0.0005363 :BIG check (qbig,qrms,qtot) 0.362D-03 0.449D-03 0.536D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10381 DISTAN 0.0002428 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003102 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.2523 Expected 0.8732 Next 0.4671 All 1.4201 :INFO : Bounds 0.806D-01 0.200D+00 0.214D+00 0.806D-01 :DIRM : MEMORY 8/8 RESCALE 4.051 RED 1.252 PRED 0.873 NEXT 0.467 :INFO : DMIXM and Projections 0.806D-01 0.467D+00 :DIRP : |BROYD|= 0.499D-03 |PRATT|= 0.307D-03 ANGLE= 123.9 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.109D-02 ANGLE= 77.1 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214963 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.329 0.000 0.000 160.329 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.488 0.000 0.000 121.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.329 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.488000000 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 = 0.55078E+00 :EFG001: EFG = 0.86275 *10**21 V / m**2 V20 TOT/SRF= 0.74716 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43137 0.00000 0.00000 -0.43137 0.00000 0.00000 0.00000 -0.43137 0.00000 0.00000 -0.43137 0.00000 0.00000 0.00000 0.86275 0.00000 0.00000 0.86275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.84433 *10**21 V / m**2 V20 TOT/SRF= -1.59724 -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 0.92216 0.00000 0.00000 0.92216 0.00000 0.00000 0.00000 0.92216 0.00000 0.00000 0.92216 0.00000 0.00000 0.00000 -1.84433 0.00000 0.00000 -1.84433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08609 *10**21 V / m**2 V20 TOT/SRF= 0.94058 -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 -0.54305 0.00000 0.00000 -0.54305 0.00000 0.00000 0.00000 -0.54305 0.00000 0.00000 -0.54305 0.00000 0.00000 0.00000 1.08609 0.00000 0.00000 1.08609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90162E-01 :EFG004: EFG = 3.54112 *10**21 V / m**2 V20 TOT/SRF= 3.06670 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.77056 0.00000 0.00000 -1.77056 0.00000 0.00000 0.00000 -1.77056 0.00000 0.00000 -1.77056 0.00000 0.00000 0.00000 3.54112 0.00000 0.00000 3.54112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.476 0.000 0.000 742.476 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 887.797 0.000 0.000 887.797 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655055E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6655055E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :DEN : DENSITY INTEGRALS = -19163.448931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19858 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63568 0.19858 -0.83425 v5,v5c,v5x -1.05135 -0.29093 -0.76041 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473943 -3.3473943 -3.3432902 -3.3432902 -3.3377455 :EIG00006: -3.3368740 -1.9686276 -1.9683852 -1.9678317 -1.9678317 :EIG00011: -1.9677744 -1.9677744 -1.9676329 -1.9676130 -1.9668007 :EIG00016: -1.9667550 -1.7311092 -1.7144418 -0.7939831 -0.6958617 :EIG00021: -0.5448930 -0.5448930 -0.5185155 -0.5098343 -0.5098343 :EIG00026: -0.4254592 -0.2545082 -0.1729455 0.2469952 0.2824191 :EIG00031: 0.2864615 0.3042400 0.3042400 0.3375094 0.3375094 :EIG00036: 0.3430541 0.3924054 0.4130565 0.4130565 0.4139964 :EIG00041: 0.4139964 0.4898978 0.5277238 0.5291265 0.5557055 :EIG00046: 0.5557055 0.5702006 0.6799274 0.7542070 0.7542070 :EIG00051: 0.7581273 0.7835493 0.8344599 0.8349041 0.8365139 :EIG00056: 0.8483976 0.8483976 0.8573678 0.8573678 0.8592091 :EIG00061: 0.8624353 0.8671119 0.8671119 0.8744917 0.8830393 :EIG00066: 0.8830393 0.9004629 0.9362752 0.9634241 0.9931479 :EIG00071: 1.0109664 1.0594595 1.0800885 1.0869333 1.0869333 :EIG00076: 1.1077991 1.1077991 1.1830893 1.2508476 1.2508476 :EIG00081: 1.2674324 1.3573835 1.4378268 1.4617203 1.4617203 :EIG00086: 1.5264224 1.5313070 1.5702720 1.5762083 1.5762083 :EIG00091: 1.6788882 1.6788882 1.6921740 1.7607422 1.8687288 :EIG00096: 1.9083627 1.9083627 1.9482274 1.9675454 1.9675454 :EIG00101: 1.9687012 1.9910006 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421806 2.00000000 :BAN00039: 39 0.378305 0.439495 2.00000000 :BAN00040: 40 0.401609 0.441199 2.00000000 :BAN00041: 41 0.413996 0.458191 2.00000000 :BAN00042: 42 0.440455 0.494289 2.00000000 :BAN00043: 43 0.451267 0.527726 2.00000000 :BAN00044: 44 0.460380 0.546747 1.98159474 :BAN00045: 45 0.494387 0.557257 1.93407246 :BAN00046: 46 0.496410 0.557257 1.90558013 :BAN00047: 47 0.514599 0.657691 0.09553758 :BAN00048: 48 0.517805 0.681834 0.08321510 :BAN00049: 49 0.593396 0.754207 0.00000000 :BAN00050: 50 0.593863 0.754207 0.00000000 :BAN00051: 51 0.743730 0.835636 0.00000000 :BAN00052: 52 0.783549 0.836958 0.00000000 :BAN00053: 53 0.822374 0.842324 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1933 0.0261 2.1184 4.3053 0.0000 1.3001 1.2742 1.1688 2.4502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3960 6.1209 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.884851 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0174 0.0102 0.5398 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5905 0.3956 0.0565 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.782788 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421270 :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 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3053 0.0153 0.3524 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209261 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 1.6796 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2737 0.3278 0.3641 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.496498 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830457443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243272726 Ry :2S 001: 2S -59.166829692 Ry :2PP001: 2P* -50.869107356 Ry :2P 001: 2P -49.951679165 Ry :3S 001: 3S -5.836306417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.269 0.000 0.000 -582.269 :1S 002: 1S -860.072563919 Ry :2S 002: 2S -108.204953874 Ry :2PP002: 2P* -96.561513528 Ry :2P 002: 2P -93.874228546 Ry :3S 002: 3S -12.961795293 Ry :3PP002: 3P* -9.050753823 Ry :3P 002: 3P -8.681702620 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545021860 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.246 0.000 0.000 -766.246 :1S 004: 1S -2844.675474912 Ry :2S 004: 2S -451.659616054 Ry :2PP004: 2P* -425.873929488 Ry :2P 004: 2P -395.508574731 Ry :3S 004: 3S -95.664373937 Ry :3PP004: 3P* -84.798419250 Ry :3P 004: 3P -78.879928614 Ry :3DD004: 3D* -59.858104113 Ry :3D 004: 3D -58.591943695 Ry :4S 004: 4S -18.370201079 Ry :4PP004: 4P* -14.373390883 Ry :4P 004: 4P -13.115626771 Ry :4DD004: 4D* -6.567206519 Ry :4D 004: 4D -6.349090973 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867558 0.000000 14883.120034 14888.987592 :RTO002: 2 39.249732 0.000000 34991.571098 35030.820830 :RTO003: 3 15.200813 0.000000 304.050078 319.250891 :RTO004: 4 321.198747 0.000000 350518.821446 350840.020193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262704 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965012 :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 = 25.0432906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8267004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214963 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003242 :DIS : CHARGE DISTANCE ( 0.0006283 for atom 1 spin 1) 0.0003965 :BIG check (qbig,qrms,qtot) 0.209D-03 0.300D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10339 DISTAN 0.0002537 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0002032 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.8719 Expected 0.4671 Next 0.6578 All 0.6902 :INFO : Bounds 0.117D+00 0.200D+00 0.152D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.833 RED 0.872 PRED 0.467 NEXT 0.658 :INFO : DMIXM and Projections 0.117D+00 0.658D+00 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.440D-03 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.681D-03 |PRATT|= 0.109D-02 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266752 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214774 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474244 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.207 0.000 0.000 160.207 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.551 0.000 0.000 121.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.207 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.551000000 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 = 0.55080E+00 :EFG001: EFG = 0.85897 *10**21 V / m**2 V20 TOT/SRF= 0.74389 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42948 0.00000 0.00000 -0.42948 0.00000 0.00000 0.00000 -0.42948 0.00000 0.00000 -0.42948 0.00000 0.00000 0.00000 0.85897 0.00000 0.00000 0.85897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.84199 *10**21 V / m**2 V20 TOT/SRF= -1.59521 -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 0.92100 0.00000 0.00000 0.92100 0.00000 0.00000 0.00000 0.92100 0.00000 0.00000 0.92100 0.00000 0.00000 0.00000 -1.84199 0.00000 0.00000 -1.84199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63947E+00 :EFG003: EFG = 1.08535 *10**21 V / m**2 V20 TOT/SRF= 0.93994 -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 -0.54268 0.00000 0.00000 -0.54268 0.00000 0.00000 0.00000 -0.54268 0.00000 0.00000 -0.54268 0.00000 0.00000 0.00000 1.08535 0.00000 0.00000 1.08535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90159E-01 :EFG004: EFG = 3.53799 *10**21 V / m**2 V20 TOT/SRF= 3.06399 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76899 0.00000 0.00000 -1.76899 0.00000 0.00000 0.00000 -1.76899 0.00000 0.00000 -1.76899 0.00000 0.00000 0.00000 3.53799 0.00000 0.00000 3.53799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.134 0.000 0.000 742.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 887.833 0.000 0.000 887.833 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654923E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654923E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214672E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214672E-02 :DEN : DENSITY INTEGRALS = -19163.451939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19856 -0.29093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63570 0.19856 -0.83426 v5,v5c,v5x -1.05133 -0.29093 -0.76041 :VZERY:v0,v0c,v0x -0.75290 0.00000 -0.75290 v5,v5c,v5x -0.75290 0.00000 -0.75290 :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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473435 -3.3473435 -3.3432392 -3.3432392 -3.3376712 :EIG00006: -3.3367997 -1.9686285 -1.9683861 -1.9678339 -1.9678339 :EIG00011: -1.9677766 -1.9677766 -1.9676340 -1.9676140 -1.9668034 :EIG00016: -1.9667577 -1.7311141 -1.7144464 -0.7939919 -0.6958733 :EIG00021: -0.5448983 -0.5448983 -0.5185183 -0.5098391 -0.5098391 :EIG00026: -0.4254633 -0.2544984 -0.1729382 0.2469946 0.2824368 :EIG00031: 0.2864527 0.3042315 0.3042315 0.3375399 0.3375399 :EIG00036: 0.3430704 0.3924440 0.4130822 0.4130822 0.4139917 :EIG00041: 0.4139917 0.4899516 0.5277669 0.5291677 0.5557478 :EIG00046: 0.5557478 0.5702446 0.6799322 0.7542323 0.7542323 :EIG00051: 0.7581371 0.7835505 0.8344840 0.8348976 0.8365202 :EIG00056: 0.8483926 0.8483926 0.8573647 0.8573647 0.8592052 :EIG00061: 0.8624355 0.8671086 0.8671086 0.8744875 0.8830347 :EIG00066: 0.8830347 0.9004590 0.9362776 0.9634210 0.9931517 :EIG00071: 1.0109610 1.0594727 1.0800880 1.0869379 1.0869379 :EIG00076: 1.1078008 1.1078008 1.1830909 1.2508512 1.2508512 :EIG00081: 1.2674380 1.3573905 1.4378332 1.4617236 1.4617236 :EIG00086: 1.5264415 1.5313068 1.5702836 1.5762216 1.5762216 :EIG00091: 1.6788874 1.6788874 1.6921916 1.7607517 1.8687367 :EIG00096: 1.9083733 1.9083733 1.9482320 1.9675489 1.9675489 :EIG00101: 1.9687039 1.9910056 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369611 0.421799 2.00000000 :BAN00039: 39 0.378313 0.439539 2.00000000 :BAN00040: 40 0.401602 0.441243 2.00000000 :BAN00041: 41 0.413992 0.458235 2.00000000 :BAN00042: 42 0.440497 0.494344 2.00000000 :BAN00043: 43 0.451300 0.527770 2.00000000 :BAN00044: 44 0.460389 0.546782 1.98158692 :BAN00045: 45 0.494432 0.557298 1.93403983 :BAN00046: 46 0.496456 0.557298 1.90556636 :BAN00047: 47 0.514630 0.657716 0.09555144 :BAN00048: 48 0.517849 0.681842 0.08325544 :BAN00049: 49 0.593443 0.754232 0.00000000 :BAN00050: 50 0.593909 0.754232 0.00000000 :BAN00051: 51 0.743754 0.835633 0.00000000 :BAN00052: 52 0.783551 0.836953 0.00000000 :BAN00053: 53 0.822375 0.842320 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1929 0.0261 2.1184 4.3053 0.0000 1.3000 1.2742 1.1688 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3960 6.1206 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.893274 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3956 0.0565 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.784756 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3053 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209245 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499047 :PCS004: PARTIAL 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 3.3657 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3279 0.3642 0.3258 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.496051 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829152595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243186801 Ry :2S 001: 2S -59.166747042 Ry :2PP001: 2P* -50.869023899 Ry :2P 001: 2P -49.951595788 Ry :3S 001: 3S -5.836245983 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.091 0.000 0.000 -582.091 :1S 002: 1S -860.072567597 Ry :2S 002: 2S -108.204956384 Ry :2PP002: 2P* -96.561516187 Ry :2P 002: 2P -93.874231185 Ry :3S 002: 3S -12.961797413 Ry :3PP002: 3P* -9.050755924 Ry :3P 002: 3P -8.681704714 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545032638 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 766.258 0.000 0.000 -766.258 :1S 004: 1S -2844.675466619 Ry :2S 004: 2S -451.659610891 Ry :2PP004: 2P* -425.873923711 Ry :2P 004: 2P -395.508569175 Ry :3S 004: 3S -95.664373649 Ry :3PP004: 3P* -84.798418718 Ry :3P 004: 3P -78.879928324 Ry :3DD004: 3D* -59.858103192 Ry :3D 004: 3D -58.591942859 Ry :4S 004: 4S -18.370205053 Ry :4PP004: 4P* -14.373394914 Ry :4P 004: 4P -13.115630927 Ry :4DD004: 4D* -6.567210837 Ry :4D 004: 4D -6.349095327 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867427 0.000000 14883.119519 14888.986946 :RTO002: 2 39.249905 0.000000 34991.571043 35030.820947 :RTO003: 3 15.200838 0.000000 304.050074 319.250912 :RTO004: 4 321.199014 0.000000 350518.820651 350840.019666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4161717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213036 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266752 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214774 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001876 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002797 :DIS : CHARGE DISTANCE ( 0.0003186 for atom 1 spin 1) 0.0002705 :BIG check (qbig,qrms,qtot) 0.106D-03 0.195D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10372 DISTAN 0.0002210 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0001322 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.7688 Expected 0.6578 Next 0.3629 All 0.6866 :INFO : Bounds 0.170D+00 0.200D+00 0.276D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.547 RED 0.769 PRED 0.658 NEXT 0.363 :INFO : DMIXM and Projections 0.170D+00 0.363D+00 :DIRP : |BROYD|= 0.204D-02 |PRATT|= 0.517D-03 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.381D-02 |PRATT|= 0.108D-02 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.043 0.000 0.000 160.043 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.575 0.000 0.000 121.575 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.043 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.575 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.575000000 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 = 0.55086E+00 :EFG001: EFG = 0.84645 *10**21 V / m**2 V20 TOT/SRF= 0.73305 -0.03480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42323 0.00000 0.00000 -0.42323 0.00000 0.00000 0.00000 -0.42323 0.00000 0.00000 -0.42323 0.00000 0.00000 0.00000 0.84645 0.00000 0.00000 0.84645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.82756 *10**21 V / m**2 V20 TOT/SRF= -1.58271 -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 0.91378 0.00000 0.00000 0.91378 0.00000 0.00000 0.00000 0.91378 0.00000 0.00000 0.91378 0.00000 0.00000 0.00000 -1.82756 0.00000 0.00000 -1.82756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08127 *10**21 V / m**2 V20 TOT/SRF= 0.93641 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54064 0.00000 0.00000 -0.54064 0.00000 0.00000 0.00000 -0.54064 0.00000 0.00000 -0.54064 0.00000 0.00000 0.00000 1.08127 0.00000 0.00000 1.08127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90189E-01 :EFG004: EFG = 3.51743 *10**21 V / m**2 V20 TOT/SRF= 3.04619 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75872 0.00000 0.00000 -1.75872 0.00000 0.00000 0.00000 -1.75872 0.00000 0.00000 -1.75872 0.00000 0.00000 0.00000 3.51743 0.00000 0.00000 3.51743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.162 0.000 0.000 741.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.783 0.000 0.000 886.783 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214562E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214562E-02 :DEN : DENSITY INTEGRALS = -19163.459338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83428 v5,v5c,v5x -1.05137 -0.29097 -0.76039 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33447 0.96929 -0.63482 v5,v5c,v5x 0.33447 0.96929 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473065 -3.3473065 -3.3432023 -3.3432023 -3.3375347 :EIG00006: -3.3366631 -1.9686523 -1.9684099 -1.9678648 -1.9678648 :EIG00011: -1.9678075 -1.9678075 -1.9676584 -1.9676385 -1.9668365 :EIG00016: -1.9667908 -1.7310960 -1.7144278 -0.7939778 -0.6958638 :EIG00021: -0.5448804 -0.5448804 -0.5184940 -0.5098203 -0.5098203 :EIG00026: -0.4254425 -0.2544758 -0.1729265 0.2470101 0.2824712 :EIG00031: 0.2864691 0.3042445 0.3042445 0.3375968 0.3375968 :EIG00036: 0.3430966 0.3924757 0.4131296 0.4131296 0.4140080 :EIG00041: 0.4140080 0.4900554 0.5277957 0.5292450 0.5558202 :EIG00046: 0.5558202 0.5702683 0.6799510 0.7542762 0.7542762 :EIG00051: 0.7581772 0.7835820 0.8345189 0.8349138 0.8365506 :EIG00056: 0.8484125 0.8484125 0.8573890 0.8573890 0.8592265 :EIG00061: 0.8624650 0.8671325 0.8671325 0.8745068 0.8830549 :EIG00066: 0.8830549 0.9004778 0.9363077 0.9634373 0.9931888 :EIG00071: 1.0109765 1.0595157 1.0801037 1.0869652 1.0869652 :EIG00076: 1.1078300 1.1078300 1.1831113 1.2508755 1.2508755 :EIG00081: 1.2674769 1.3574177 1.4378512 1.4617435 1.4617435 :EIG00086: 1.5264822 1.5313303 1.5703247 1.5762625 1.5762625 :EIG00091: 1.6789030 1.6789030 1.6922425 1.7607898 1.8687748 :EIG00096: 1.9084182 1.9084182 1.9482639 1.9675680 1.9675680 :EIG00101: 1.9687317 1.9910352 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369641 0.421816 2.00000000 :BAN00039: 39 0.378332 0.439613 2.00000000 :BAN00040: 40 0.401617 0.441320 2.00000000 :BAN00041: 41 0.414008 0.458286 2.00000000 :BAN00042: 42 0.440567 0.494449 2.00000000 :BAN00043: 43 0.451352 0.527798 2.00000000 :BAN00044: 44 0.460406 0.546847 1.98155823 :BAN00045: 45 0.494482 0.557369 1.93399235 :BAN00046: 46 0.496519 0.557369 1.90550010 :BAN00047: 47 0.514664 0.657757 0.09559672 :BAN00048: 48 0.517911 0.681862 0.08335260 :BAN00049: 49 0.593496 0.754276 0.00000000 :BAN00050: 50 0.593962 0.754276 0.00000000 :BAN00051: 51 0.743796 0.835654 0.00000000 :BAN00052: 52 0.783582 0.836971 0.00000000 :BAN00053: 53 0.822402 0.842338 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2997 1.2744 1.1690 2.4494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1202 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.925511 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788510 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3372 :VZZ003: EFG INSIDE SPHERE 3 = 1.209693 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 5.0453 0.3840 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 -1.7068 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494528 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827028152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243126030 Ry :2S 001: 2S -59.166679240 Ry :2PP001: 2P* -50.868956678 Ry :2P 001: 2P -49.951528522 Ry :3S 001: 3S -5.836175483 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.633 0.000 0.000 -581.633 :1S 002: 1S -860.072601207 Ry :2S 002: 2S -108.204983723 Ry :2PP002: 2P* -96.561544211 Ry :2P 002: 2P -93.874259120 Ry :3S 002: 3S -12.961827439 Ry :3PP002: 3P* -9.050785930 Ry :3P 002: 3P -8.681734799 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544998653 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.296 0.000 0.000 -765.296 :1S 004: 1S -2844.675363608 Ry :2S 004: 2S -451.659527473 Ry :2PP004: 2P* -425.873836473 Ry :2P 004: 2P -395.508483316 Ry :3S 004: 3S -95.664320571 Ry :3PP004: 3P* -84.798364111 Ry :3P 004: 3P -78.879875245 Ry :3DD004: 3D* -59.858046170 Ry :3D 004: 3D -58.591886374 Ry :4S 004: 4S -18.370179492 Ry :4PP004: 4P* -14.373369767 Ry :4P 004: 4P -13.115606645 Ry :4DD004: 4D* -6.567187753 Ry :4D 004: 4D -6.349072498 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867112 0.000000 14883.119453 14888.986565 :RTO002: 2 39.251112 0.000000 34991.570568 35030.821680 :RTO003: 3 15.200858 0.000000 304.050027 319.250884 :RTO004: 4 321.199697 0.000000 350518.815627 350840.015325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213336 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4244159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000366 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000904 :DIS : CHARGE DISTANCE ( 0.0001134 for atom 1 spin 1) 0.0000737 :BIG check (qbig,qrms,qtot) 0.378D-04 0.563D-04 0.737D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10594 DISTAN 0.0000603 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000361 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.2729 Expected 0.3629 Next 0.8895 All 0.2729 :INFO : Bounds 0.340D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.317 RED 0.273 PRED 0.363 NEXT 0.890 :INFO : DMIXM and Projections 0.112D+00 0.890D+00 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.871D-04 ANGLE= 21.4 DEGREES :DIRB : |BROYD|= 0.649D-03 |PRATT|= 0.191D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4245326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.529 0.000 0.000 159.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.487 0.000 0.000 121.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.487 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.487000000 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 = 0.55086E+00 :EFG001: EFG = 0.84809 *10**21 V / m**2 V20 TOT/SRF= 0.73447 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42405 0.00000 0.00000 -0.42405 0.00000 0.00000 0.00000 -0.42405 0.00000 0.00000 -0.42405 0.00000 0.00000 0.00000 0.84809 0.00000 0.00000 0.84809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82541 *10**21 V / m**2 V20 TOT/SRF= -1.58085 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91270 0.00000 0.00000 0.91270 0.00000 0.00000 0.00000 0.91270 0.00000 0.00000 0.91270 0.00000 0.00000 0.00000 -1.82541 0.00000 0.00000 -1.82541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63950E+00 :EFG003: EFG = 1.08076 *10**21 V / m**2 V20 TOT/SRF= 0.93596 -0.09369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54038 0.00000 0.00000 -0.54038 0.00000 0.00000 0.00000 -0.54038 0.00000 0.00000 -0.54038 0.00000 0.00000 0.00000 1.08076 0.00000 0.00000 1.08076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90196E-01 :EFG004: EFG = 3.51405 *10**21 V / m**2 V20 TOT/SRF= 3.04326 0.01223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75702 0.00000 0.00000 -1.75702 0.00000 0.00000 0.00000 -1.75702 0.00000 0.00000 -1.75702 0.00000 0.00000 0.00000 3.51405 0.00000 0.00000 3.51405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.265 0.000 0.000 741.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.405 0.000 0.000 886.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3561748E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654021E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214570E-02 :DEN : DENSITY INTEGRALS = -19163.460316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29098 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33448 0.96930 -0.63482 v5,v5c,v5x 0.33448 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473122 -3.3473122 -3.3432080 -3.3432080 -3.3375374 :EIG00006: -3.3366658 -1.9686491 -1.9684067 -1.9678622 -1.9678622 :EIG00011: -1.9678049 -1.9678049 -1.9676553 -1.9676354 -1.9668342 :EIG00016: -1.9667885 -1.7310903 -1.7144222 -0.7939705 -0.6958555 :EIG00021: -0.5448743 -0.5448743 -0.5184882 -0.5098143 -0.5098143 :EIG00026: -0.4254362 -0.2544740 -0.1729251 0.2470153 0.2824725 :EIG00031: 0.2864773 0.3042519 0.3042519 0.3375970 0.3375970 :EIG00036: 0.3430981 0.3924718 0.4131298 0.4131298 0.4140147 :EIG00041: 0.4140147 0.4900547 0.5277911 0.5292450 0.5558190 :EIG00046: 0.5558190 0.5702624 0.6799543 0.7542768 0.7542768 :EIG00051: 0.7581809 0.7835873 0.8345190 0.8349200 0.8365543 :EIG00056: 0.8484185 0.8484185 0.8573948 0.8573948 0.8592320 :EIG00061: 0.8624702 0.8671382 0.8671382 0.8745125 0.8830608 :EIG00066: 0.8830608 0.9004836 0.9363127 0.9634426 0.9931943 :EIG00071: 1.0109825 1.0595189 1.0801080 1.0869697 1.0869697 :EIG00076: 1.1078354 1.1078354 1.1831159 1.2508798 1.2508798 :EIG00081: 1.2674822 1.3574208 1.4378539 1.4617471 1.4617471 :EIG00086: 1.5264839 1.5313360 1.5703279 1.5762651 1.5762651 :EIG00091: 1.6789079 1.6789079 1.6922448 1.7607939 1.8687788 :EIG00096: 1.9084222 1.9084222 1.9482686 1.9675717 1.9675717 :EIG00101: 1.9687363 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 0.369643 0.421823 2.00000000 :BAN00039: 39 0.378336 0.439611 2.00000000 :BAN00040: 40 0.401624 0.441318 2.00000000 :BAN00041: 41 0.414015 0.458283 2.00000000 :BAN00042: 42 0.440565 0.494448 2.00000000 :BAN00043: 43 0.451351 0.527794 2.00000000 :BAN00044: 44 0.460409 0.546848 1.98155743 :BAN00045: 45 0.494478 0.557368 1.93399685 :BAN00046: 46 0.496517 0.557368 1.90549757 :BAN00047: 47 0.514662 0.657758 0.09559707 :BAN00048: 48 0.517909 0.681864 0.08335108 :BAN00049: 49 0.593492 0.754277 0.00000000 :BAN00050: 50 0.593958 0.754277 0.00000000 :BAN00051: 51 0.743797 0.835660 0.00000000 :BAN00052: 52 0.783587 0.836977 0.00000000 :BAN00053: 53 0.822407 0.842344 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2997 1.2744 1.1690 2.4494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.926259 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5400 1.0637 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5908 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788433 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 -0.6978 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209802 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494355 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826827346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243138306 Ry :2S 001: 2S -59.166689051 Ry :2PP001: 2P* -50.868966810 Ry :2P 001: 2P -49.951538625 Ry :3S 001: 3S -5.836180444 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.715 0.000 0.000 -581.715 :1S 002: 1S -860.072595242 Ry :2S 002: 2S -108.204977924 Ry :2PP002: 2P* -96.561538336 Ry :2P 002: 2P -93.874253255 Ry :3S 002: 3S -12.961824412 Ry :3PP002: 3P* -9.050782961 Ry :3P 002: 3P -8.681731901 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544986303 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.972 0.000 0.000 -764.972 :1S 004: 1S -2844.675350292 Ry :2S 004: 2S -451.659516115 Ry :2PP004: 2P* -425.873824758 Ry :2P 004: 2P -395.508471732 Ry :3S 004: 3S -95.664311909 Ry :3PP004: 3P* -84.798355310 Ry :3P 004: 3P -78.879866584 Ry :3DD004: 3D* -59.858037164 Ry :3D 004: 3D -58.591877416 Ry :4S 004: 4S -18.370173372 Ry :4PP004: 4P* -14.373363678 Ry :4P 004: 4P -13.115600629 Ry :4DD004: 4D* -6.567181840 Ry :4D 004: 4D -6.349066608 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867120 0.000000 14883.119543 14888.986663 :RTO002: 2 39.251184 0.000000 34991.570410 35030.821594 :RTO003: 3 15.200852 0.000000 304.050020 319.250872 :RTO004: 4 321.199778 0.000000 350518.815155 350840.014934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4245326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000381 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000656 :DIS : CHARGE DISTANCE ( 0.0000970 for atom 1 spin 1) 0.0000609 :BIG check (qbig,qrms,qtot) 0.323D-04 0.461D-04 0.609D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10623 DISTAN 0.0000411 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000279 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.7289 Expected 0.8895 Next 0.3924 All 0.7559 :INFO : Bounds 0.149D+00 0.200D+00 0.255D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 3.156 RED 0.729 PRED 0.890 NEXT 0.392 :INFO : DMIXM and Projections 0.149D+00 0.392D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.748D-04 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.816D-03 |PRATT|= 0.189D-03 ANGLE= 14.2 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265355 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.550 0.000 0.000 159.550 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 0.000 159.550 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 159.550000000 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 -------- --------- :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 = 0.55085E+00 :EFG001: EFG = 0.85782 *10**21 V / m**2 V20 TOT/SRF= 0.74290 -0.03481 V22 TOT/SRF= 0.00000 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 0.85782 0.00000 0.00000 0.85782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82308 *10**21 V / m**2 V20 TOT/SRF= -1.57884 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91154 0.00000 0.00000 0.91154 0.00000 0.00000 0.00000 0.91154 0.00000 0.00000 0.91154 0.00000 0.00000 0.00000 -1.82308 0.00000 0.00000 -1.82308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08016 *10**21 V / m**2 V20 TOT/SRF= 0.93545 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90205E-01 :EFG004: EFG = 3.50905 *10**21 V / m**2 V20 TOT/SRF= 3.03892 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 -1.75452 0.00000 0.00000 -1.75452 0.00000 0.00000 0.00000 3.50905 0.00000 0.00000 3.50905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.816 0.000 0.000 741.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.731 0.000 0.000 885.731 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562402E-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 0.4214657E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214657E-02 :DEN : DENSITY INTEGRALS = -19163.463634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05138 -0.29100 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63482 v5,v5c,v5x 0.33449 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472993 -3.3472993 -3.3431950 -3.3431950 -3.3375451 :EIG00006: -3.3366735 -1.9686185 -1.9683762 -1.9678316 -1.9678316 :EIG00011: -1.9677743 -1.9677743 -1.9676249 -1.9676049 -1.9668036 :EIG00016: -1.9667579 -1.7310830 -1.7144152 -0.7939614 -0.6958449 :EIG00021: -0.5448656 -0.5448656 -0.5184816 -0.5098061 -0.5098061 :EIG00026: -0.4254283 -0.2544666 -0.1729143 0.2470258 0.2824789 :EIG00031: 0.2864882 0.3042618 0.3042618 0.3375999 0.3375999 :EIG00036: 0.3431067 0.3924811 0.4131340 0.4131340 0.4140240 :EIG00041: 0.4140240 0.4900516 0.5278041 0.5292462 0.5558203 :EIG00046: 0.5558203 0.5702747 0.6799635 0.7542844 0.7542844 :EIG00051: 0.7581849 0.7835926 0.8345273 0.8349282 0.8365596 :EIG00056: 0.8484263 0.8484263 0.8574011 0.8574011 0.8592383 :EIG00061: 0.8624752 0.8671444 0.8671444 0.8745201 0.8830685 :EIG00066: 0.8830685 0.9004925 0.9363182 0.9634511 0.9931996 :EIG00071: 1.0109922 1.0595217 1.0801158 1.0869775 1.0869775 :EIG00076: 1.1078423 1.1078423 1.1831247 1.2508882 1.2508882 :EIG00081: 1.2674873 1.3574262 1.4378634 1.4617550 1.4617550 :EIG00086: 1.5264908 1.5313463 1.5703325 1.5762677 1.5762677 :EIG00091: 1.6789180 1.6789180 1.6922445 1.7607999 1.8687815 :EIG00096: 1.9084254 1.9084254 1.9482748 1.9675804 1.9675804 :EIG00101: 1.9687427 1.9910514 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369651 0.421833 2.00000000 :BAN00039: 39 0.378346 0.439613 2.00000000 :BAN00040: 40 0.401634 0.441317 2.00000000 :BAN00041: 41 0.414024 0.458288 2.00000000 :BAN00042: 42 0.440566 0.494445 2.00000000 :BAN00043: 43 0.451356 0.527807 2.00000000 :BAN00044: 44 0.460418 0.546851 1.98156290 :BAN00045: 45 0.494486 0.557369 1.93400681 :BAN00046: 46 0.496521 0.557369 1.90551130 :BAN00047: 47 0.514672 0.657765 0.09558656 :BAN00048: 48 0.517913 0.681874 0.08333242 :BAN00049: 49 0.593498 0.754284 0.00000000 :BAN00050: 50 0.593964 0.754284 0.00000000 :BAN00051: 51 0.743805 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836985 0.00000000 :BAN00053: 53 0.822413 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2998 1.2744 1.1690 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 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: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.919752 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788101 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209933 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494231 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825708971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243120230 Ry :2S 001: 2S -59.166670190 Ry :2PP001: 2P* -50.868947747 Ry :2P 001: 2P -49.951519586 Ry :3S 001: 3S -5.836173462 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.080 0.000 0.000 -582.080 :1S 002: 1S -860.072554937 Ry :2S 002: 2S -108.204940075 Ry :2PP002: 2P* -96.561500109 Ry :2P 002: 2P -93.874215080 Ry :3S 002: 3S -12.961792435 Ry :3PP002: 3P* -9.050751192 Ry :3P 002: 3P -8.681700310 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975287 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.410 0.000 0.000 -764.410 :1S 004: 1S -2844.675347065 Ry :2S 004: 2S -451.659512864 Ry :2PP004: 2P* -425.873821627 Ry :2P 004: 2P -395.508468566 Ry :3S 004: 3S -95.664307102 Ry :3PP004: 3P* -84.798350568 Ry :3P 004: 3P -78.879861779 Ry :3DD004: 3D* -59.858032588 Ry :3D 004: 3D -58.591872814 Ry :4S 004: 4S -18.370167508 Ry :4PP004: 4P* -14.373357764 Ry :4P 004: 4P -13.115594641 Ry :4DD004: 4D* -6.567175766 Ry :4D 004: 4D -6.349060514 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867215 0.000000 14883.119269 14888.986484 :RTO002: 2 39.250874 0.000000 34991.570061 35030.820935 :RTO003: 3 15.200861 0.000000 304.050019 319.250880 :RTO004: 4 321.199960 0.000000 350518.815293 350840.015253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213198 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265355 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0000348 for atom 1 spin 1) 0.0000220 :BIG check (qbig,qrms,qtot) 0.116D-04 0.166D-04 0.220D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10652 DISTAN 0.0000127 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000101 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.3368 Expected 0.3924 Next 0.6387 All 0.3548 :INFO : Bounds 0.297D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.047 RED 0.337 PRED 0.392 NEXT 0.639 :INFO : DMIXM and Projections 0.157D+00 0.639D+00 :DIRP : |BROYD|= 0.677D-04 |PRATT|= 0.235D-04 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.703D-04 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.736 0.000 0.000 159.736 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 0.000 159.736 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 159.736000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85920 *10**21 V / m**2 V20 TOT/SRF= 0.74409 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42960 0.00000 0.00000 -0.42960 0.00000 0.00000 0.00000 -0.42960 0.00000 0.00000 -0.42960 0.00000 0.00000 0.00000 0.85920 0.00000 0.00000 0.85920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82278 *10**21 V / m**2 V20 TOT/SRF= -1.57858 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 -1.82278 0.00000 0.00000 -1.82278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90205E-01 :EFG004: EFG = 3.50800 *10**21 V / m**2 V20 TOT/SRF= 3.03802 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 -1.75400 0.00000 0.00000 -1.75400 0.00000 0.00000 0.00000 3.50800 0.00000 0.00000 3.50800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.812 0.000 0.000 741.812 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 885.769 0.000 0.000 885.769 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653968E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653968E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214685E-02 :DEN : DENSITY INTEGRALS = -19163.463726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29100 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472974 -3.3472974 -3.3431932 -3.3431932 -3.3375460 :EIG00006: -3.3366744 -1.9686164 -1.9683740 -1.9678295 -1.9678295 :EIG00011: -1.9677722 -1.9677722 -1.9676227 -1.9676028 -1.9668014 :EIG00016: -1.9667558 -1.7310831 -1.7144152 -0.7939623 -0.6958464 :EIG00021: -0.5448657 -0.5448657 -0.5184815 -0.5098060 -0.5098060 :EIG00026: -0.4254284 -0.2544637 -0.1729114 0.2470261 0.2824810 :EIG00031: 0.2864873 0.3042609 0.3042609 0.3376014 0.3376014 :EIG00036: 0.3431084 0.3924838 0.4131361 0.4131361 0.4140229 :EIG00041: 0.4140229 0.4900520 0.5278065 0.5292468 0.5558218 :EIG00046: 0.5558218 0.5702771 0.6799650 0.7542860 0.7542860 :EIG00051: 0.7581854 0.7835932 0.8345296 0.8349279 0.8365611 :EIG00056: 0.8484264 0.8484264 0.8574013 0.8574013 0.8592385 :EIG00061: 0.8624758 0.8671446 0.8671446 0.8745203 0.8830685 :EIG00066: 0.8830685 0.9004928 0.9363185 0.9634512 0.9932002 :EIG00071: 1.0109923 1.0595228 1.0801162 1.0869791 1.0869791 :EIG00076: 1.1078431 1.1078431 1.1831251 1.2508894 1.2508894 :EIG00081: 1.2674877 1.3574277 1.4378653 1.4617565 1.4617565 :EIG00086: 1.5264935 1.5313474 1.5703351 1.5762692 1.5762692 :EIG00091: 1.6789186 1.6789186 1.6922467 1.7608015 1.8687824 :EIG00096: 1.9084272 1.9084272 1.9482756 1.9675816 1.9675816 :EIG00101: 1.9687437 1.9910525 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369652 0.421833 2.00000000 :BAN00039: 39 0.378346 0.439614 2.00000000 :BAN00040: 40 0.401633 0.441319 2.00000000 :BAN00041: 41 0.414023 0.458290 2.00000000 :BAN00042: 42 0.440567 0.494445 2.00000000 :BAN00043: 43 0.451358 0.527809 2.00000000 :BAN00044: 44 0.460420 0.546852 1.98156418 :BAN00045: 45 0.494488 0.557371 1.93400713 :BAN00046: 46 0.496522 0.557371 1.90551421 :BAN00047: 47 0.514675 0.657767 0.09558487 :BAN00048: 48 0.517915 0.681876 0.08332962 :BAN00049: 49 0.593500 0.754286 0.00000000 :BAN00050: 50 0.593966 0.754286 0.00000000 :BAN00051: 51 0.743806 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836985 0.00000000 :BAN00053: 53 0.822413 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2998 1.2744 1.1690 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.918922 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788102 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209939 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494206 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825615489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243122458 Ry :2S 001: 2S -59.166671135 Ry :2PP001: 2P* -50.868948860 Ry :2P 001: 2P -49.951520684 Ry :3S 001: 3S -5.836172595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.089 0.000 0.000 -582.089 :1S 002: 1S -860.072556302 Ry :2S 002: 2S -108.204940656 Ry :2PP002: 2P* -96.561500863 Ry :2P 002: 2P -93.874215811 Ry :3S 002: 3S -12.961790372 Ry :3PP002: 3P* -9.050749119 Ry :3P 002: 3P -8.681698192 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976701 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.447 0.000 0.000 -764.447 :1S 004: 1S -2844.675346993 Ry :2S 004: 2S -451.659512901 Ry :2PP004: 2P* -425.873821667 Ry :2P 004: 2P -395.508468608 Ry :3S 004: 3S -95.664306993 Ry :3PP004: 3P* -84.798350463 Ry :3P 004: 3P -78.879861671 Ry :3DD004: 3D* -59.858032503 Ry :3D 004: 3D -58.591872727 Ry :4S 004: 4S -18.370167447 Ry :4PP004: 4P* -14.373357703 Ry :4P 004: 4P -13.115594580 Ry :4DD004: 4D* -6.567175717 Ry :4D 004: 4D -6.349060467 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867210 0.000000 14883.119306 14888.986516 :RTO002: 2 39.250843 0.000000 34991.570113 35030.820956 :RTO003: 3 15.200866 0.000000 304.050019 319.250885 :RTO004: 4 321.199973 0.000000 350518.815284 350840.015256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213238 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000125 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000133 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 1 spin 1) 0.0000179 :BIG check (qbig,qrms,qtot) 0.126D-04 0.151D-04 0.179D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10657 DISTAN 0.0000092 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000097 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.8470 Expected 0.6387 Next 0.3026 All 0.9351 :INFO : Bounds 0.167D+00 0.200D+00 0.330D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 2.991 RED 0.847 PRED 0.639 NEXT 0.303 :INFO : DMIXM and Projections 0.167D+00 0.303D+00 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.178D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.701D-04 ANGLE= 70.2 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265356 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.723 0.000 0.000 159.723 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.322 0.000 0.000 121.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.723 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.322000000 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 = 0.55086E+00 :EFG001: EFG = 0.85998 *10**21 V / m**2 V20 TOT/SRF= 0.74477 -0.03480 V22 TOT/SRF= 0.00000 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 0.85998 0.00000 0.00000 0.85998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82281 *10**21 V / m**2 V20 TOT/SRF= -1.57860 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91140 0.00000 0.00000 0.91140 0.00000 0.00000 0.00000 0.91140 0.00000 0.00000 0.91140 0.00000 0.00000 0.00000 -1.82281 0.00000 0.00000 -1.82281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08005 *10**21 V / m**2 V20 TOT/SRF= 0.93535 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90205E-01 :EFG004: EFG = 3.50731 *10**21 V / m**2 V20 TOT/SRF= 3.03742 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75365 0.00000 0.00000 -1.75365 0.00000 0.00000 0.00000 -1.75365 0.00000 0.00000 -1.75365 0.00000 0.00000 0.00000 3.50731 0.00000 0.00000 3.50731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.804 0.000 0.000 741.804 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.845 0.000 0.000 885.845 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562472E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653985E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214725E-02 :DEN : DENSITY INTEGRALS = -19163.463435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29100 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472982 -3.3472982 -3.3431940 -3.3431940 -3.3375487 :EIG00006: -3.3366771 -1.9686183 -1.9683759 -1.9678313 -1.9678313 :EIG00011: -1.9677740 -1.9677740 -1.9676246 -1.9676047 -1.9668033 :EIG00016: -1.9667576 -1.7310829 -1.7144150 -0.7939623 -0.6958465 :EIG00021: -0.5448656 -0.5448656 -0.5184813 -0.5098059 -0.5098059 :EIG00026: -0.4254283 -0.2544624 -0.1729104 0.2470263 0.2824817 :EIG00031: 0.2864872 0.3042610 0.3042610 0.3376014 0.3376014 :EIG00036: 0.3431090 0.3924844 0.4131367 0.4131367 0.4140228 :EIG00041: 0.4140228 0.4900508 0.5278065 0.5292459 0.5558216 :EIG00046: 0.5558216 0.5702769 0.6799656 0.7542858 0.7542858 :EIG00051: 0.7581855 0.7835936 0.8345301 0.8349280 0.8365617 :EIG00056: 0.8484268 0.8484268 0.8574019 0.8574019 0.8592390 :EIG00061: 0.8624765 0.8671452 0.8671452 0.8745206 0.8830689 :EIG00066: 0.8830689 0.9004929 0.9363189 0.9634511 0.9932006 :EIG00071: 1.0109922 1.0595232 1.0801162 1.0869800 1.0869800 :EIG00076: 1.1078437 1.1078437 1.1831250 1.2508900 1.2508900 :EIG00081: 1.2674880 1.3574282 1.4378660 1.4617572 1.4617572 :EIG00086: 1.5264945 1.5313479 1.5703363 1.5762698 1.5762698 :EIG00091: 1.6789187 1.6789187 1.6922478 1.7608021 1.8687828 :EIG00096: 1.9084282 1.9084282 1.9482757 1.9675819 1.9675819 :EIG00101: 1.9687442 1.9910530 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421833 2.00000000 :BAN00039: 39 0.378347 0.439613 2.00000000 :BAN00040: 40 0.401633 0.441319 2.00000000 :BAN00041: 41 0.414023 0.458290 2.00000000 :BAN00042: 42 0.440567 0.494444 2.00000000 :BAN00043: 43 0.451357 0.527809 2.00000000 :BAN00044: 44 0.460420 0.546851 1.98156514 :BAN00045: 45 0.494487 0.557371 1.93400774 :BAN00046: 46 0.496521 0.557371 1.90551623 :BAN00047: 47 0.514675 0.657767 0.09558374 :BAN00048: 48 0.517914 0.681876 0.08332715 :BAN00049: 49 0.593499 0.754286 0.00000000 :BAN00050: 50 0.593965 0.754286 0.00000000 :BAN00051: 51 0.743806 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2998 1.2744 1.1690 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.918334 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788060 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209946 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494196 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825660939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243129534 Ry :2S 001: 2S -59.166676455 Ry :2PP001: 2P* -50.868954446 Ry :2P 001: 2P -49.951526246 Ry :3S 001: 3S -5.836174201 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.094 0.000 0.000 -582.094 :1S 002: 1S -860.072563271 Ry :2S 002: 2S -108.204946538 Ry :2PP002: 2P* -96.561506978 Ry :2P 002: 2P -93.874221895 Ry :3S 002: 3S -12.961792470 Ry :3PP002: 3P* -9.050751181 Ry :3P 002: 3P -8.681700181 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975329 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.519 0.000 0.000 -764.519 :1S 004: 1S -2844.675347341 Ry :2S 004: 2S -451.659513104 Ry :2PP004: 2P* -425.873821923 Ry :2P 004: 2P -395.508468846 Ry :3S 004: 3S -95.664306674 Ry :3PP004: 3P* -84.798350167 Ry :3P 004: 3P -78.879861355 Ry :3DD004: 3D* -59.858032257 Ry :3D 004: 3D -58.591872472 Ry :4S 004: 4S -18.370166918 Ry :4PP004: 4P* -14.373357176 Ry :4P 004: 4P -13.115594052 Ry :4DD004: 4D* -6.567175212 Ry :4D 004: 4D -6.349059963 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867202 0.000000 14883.119384 14888.986586 :RTO002: 2 39.250851 0.000000 34991.570212 35030.821063 :RTO003: 3 15.200863 0.000000 304.050018 319.250881 :RTO004: 4 321.199960 0.000000 350518.815328 350840.015289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213228 :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= 12.4246993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265356 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000512 for atom 1 spin 1) 0.0000181 :BIG check (qbig,qrms,qtot) 0.171D-04 0.188D-04 0.181D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10657 DISTAN 0.0000068 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000130 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 1.0820 Expected 0.3026 Next 0.1319 All 1.3100 :INFO : Bounds 0.128D+00 0.200D+00 0.758D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 2.995 RED 1.082 PRED 0.303 NEXT 0.132 :INFO : DMIXM and Projections 0.128D+00 0.132D+00 :DIRP : |BROYD|= 0.215D-04 |PRATT|= 0.100D-04 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.393D-04 |PRATT|= 0.701D-04 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.710 0.000 0.000 159.710 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 0.000 159.710 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 159.710000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85990 *10**21 V / m**2 V20 TOT/SRF= 0.74469 -0.03480 V22 TOT/SRF= 0.00000 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 0.85990 0.00000 0.00000 0.85990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82288 *10**21 V / m**2 V20 TOT/SRF= -1.57866 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91144 0.00000 0.00000 0.91144 0.00000 0.00000 0.00000 0.91144 0.00000 0.00000 0.91144 0.00000 0.00000 0.00000 -1.82288 0.00000 0.00000 -1.82288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08008 *10**21 V / m**2 V20 TOT/SRF= 0.93538 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90205E-01 :EFG004: EFG = 3.50717 *10**21 V / m**2 V20 TOT/SRF= 3.03730 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75358 0.00000 0.00000 -1.75358 0.00000 0.00000 0.00000 -1.75358 0.00000 0.00000 -1.75358 0.00000 0.00000 0.00000 3.50717 0.00000 0.00000 3.50717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.815 0.000 0.000 741.815 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 885.861 0.000 0.000 885.861 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562459E-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 0.4214744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214744E-02 :DEN : DENSITY INTEGRALS = -19163.463458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472963 -3.3472963 -3.3431921 -3.3431921 -3.3375462 :EIG00006: -3.3366746 -1.9686194 -1.9683770 -1.9678324 -1.9678324 :EIG00011: -1.9677751 -1.9677751 -1.9676258 -1.9676059 -1.9668043 :EIG00016: -1.9667587 -1.7310829 -1.7144150 -0.7939622 -0.6958463 :EIG00021: -0.5448657 -0.5448657 -0.5184813 -0.5098060 -0.5098060 :EIG00026: -0.4254282 -0.2544626 -0.1729107 0.2470264 0.2824820 :EIG00031: 0.2864872 0.3042610 0.3042610 0.3376022 0.3376022 :EIG00036: 0.3431095 0.3924858 0.4131372 0.4131372 0.4140231 :EIG00041: 0.4140231 0.4900525 0.5278081 0.5292471 0.5558228 :EIG00046: 0.5558228 0.5702786 0.6799656 0.7542864 0.7542864 :EIG00051: 0.7581856 0.7835936 0.8345307 0.8349281 0.8365616 :EIG00056: 0.8484269 0.8484269 0.8574020 0.8574020 0.8592391 :EIG00061: 0.8624766 0.8671453 0.8671453 0.8745208 0.8830690 :EIG00066: 0.8830690 0.9004927 0.9363191 0.9634510 0.9932007 :EIG00071: 1.0109920 1.0595235 1.0801161 1.0869800 1.0869800 :EIG00076: 1.1078437 1.1078437 1.1831249 1.2508900 1.2508900 :EIG00081: 1.2674881 1.3574282 1.4378659 1.4617571 1.4617571 :EIG00086: 1.5264947 1.5313477 1.5703362 1.5762700 1.5762700 :EIG00091: 1.6789186 1.6789186 1.6922480 1.7608022 1.8687827 :EIG00096: 1.9084282 1.9084282 1.9482756 1.9675818 1.9675818 :EIG00101: 1.9687441 1.9910532 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421833 2.00000000 :BAN00039: 39 0.378347 0.439615 2.00000000 :BAN00040: 40 0.401634 0.441320 2.00000000 :BAN00041: 41 0.414023 0.458292 2.00000000 :BAN00042: 42 0.440569 0.494446 2.00000000 :BAN00043: 43 0.451358 0.527811 2.00000000 :BAN00044: 44 0.460421 0.546852 1.98156486 :BAN00045: 45 0.494489 0.557372 1.93400652 :BAN00046: 46 0.496523 0.557372 1.90551580 :BAN00047: 47 0.514676 0.657767 0.09558427 :BAN00048: 48 0.517916 0.681876 0.08332855 :BAN00049: 49 0.593501 0.754286 0.00000000 :BAN00050: 50 0.593967 0.754286 0.00000000 :BAN00051: 51 0.743807 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2998 1.2744 1.1690 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.918553 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788116 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209946 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494178 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825634343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243127663 Ry :2S 001: 2S -59.166674150 Ry :2PP001: 2P* -50.868952190 Ry :2P 001: 2P -49.951523985 Ry :3S 001: 3S -5.836172062 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.103 0.000 0.000 -582.103 :1S 002: 1S -860.072565161 Ry :2S 002: 2S -108.204948326 Ry :2PP002: 2P* -96.561508792 Ry :2P 002: 2P -93.874223706 Ry :3S 002: 3S -12.961793644 Ry :3PP002: 3P* -9.050752345 Ry :3P 002: 3P -8.681701331 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544974721 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.536 0.000 0.000 -764.536 :1S 004: 1S -2844.675347841 Ry :2S 004: 2S -451.659513439 Ry :2PP004: 2P* -425.873822297 Ry :2P 004: 2P -395.508469207 Ry :3S 004: 3S -95.664306659 Ry :3PP004: 3P* -84.798350168 Ry :3P 004: 3P -78.879861340 Ry :3DD004: 3D* -59.858032289 Ry :3D 004: 3D -58.591872498 Ry :4S 004: 4S -18.370166690 Ry :4PP004: 4P* -14.373356949 Ry :4P 004: 4P -13.115593822 Ry :4DD004: 4D* -6.567174991 Ry :4D 004: 4D -6.349059742 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867196 0.000000 14883.119377 14888.986573 :RTO002: 2 39.250863 0.000000 34991.570230 35030.821092 :RTO003: 3 15.200861 0.000000 304.050018 319.250879 :RTO004: 4 321.199954 0.000000 350518.815366 350840.015321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246960 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000363 for atom 1 spin 1) 0.0000128 :BIG check (qbig,qrms,qtot) 0.121D-04 0.133D-04 0.128D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10655 DISTAN 0.0000049 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.7174 Expected 0.1319 Next 0.1257 All 0.7148 :INFO : Bounds 0.179D+00 0.200D+00 0.795D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 3.106 RED 0.717 PRED 0.132 NEXT 0.126 :INFO : DMIXM and Projections 0.179D+00 0.126D+00 :DIRP : |BROYD|= 0.457D-04 |PRATT|= 0.105D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.918D-04 |PRATT|= 0.702D-04 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213251 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.712 0.000 0.000 159.712 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.712 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.712000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55086E+00 :EFG001: EFG = 0.85937 *10**21 V / m**2 V20 TOT/SRF= 0.74424 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42969 0.00000 0.00000 -0.42969 0.00000 0.00000 0.00000 -0.42969 0.00000 0.00000 -0.42969 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 = 0.34436E+00 :EFG002: EFG = -1.82284 *10**21 V / m**2 V20 TOT/SRF= -1.57863 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91142 0.00000 0.00000 0.91142 0.00000 0.00000 0.00000 0.91142 0.00000 0.00000 0.91142 0.00000 0.00000 0.00000 -1.82284 0.00000 0.00000 -1.82284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08012 *10**21 V / m**2 V20 TOT/SRF= 0.93542 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54006 0.00000 0.00000 -0.54006 0.00000 0.00000 0.00000 -0.54006 0.00000 0.00000 -0.54006 0.00000 0.00000 0.00000 1.08012 0.00000 0.00000 1.08012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50683 *10**21 V / m**2 V20 TOT/SRF= 3.03700 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75341 0.00000 0.00000 -1.75341 0.00000 0.00000 0.00000 -1.75341 0.00000 0.00000 -1.75341 0.00000 0.00000 0.00000 3.50683 0.00000 0.00000 3.50683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.832 0.000 0.000 741.832 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 885.889 0.000 0.000 885.889 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214781E-02 :DEN : DENSITY INTEGRALS = -19163.463669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472918 -3.3472918 -3.3431875 -3.3431875 -3.3375387 :EIG00006: -3.3366671 -1.9686197 -1.9683773 -1.9678327 -1.9678327 :EIG00011: -1.9677754 -1.9677754 -1.9676261 -1.9676062 -1.9668046 :EIG00016: -1.9667590 -1.7310832 -1.7144153 -0.7939631 -0.6958476 :EIG00021: -0.5448662 -0.5448662 -0.5184816 -0.5098064 -0.5098064 :EIG00026: -0.4254287 -0.2544624 -0.1729107 0.2470259 0.2824832 :EIG00031: 0.2864860 0.3042601 0.3042601 0.3376048 0.3376048 :EIG00036: 0.3431105 0.3924889 0.4131391 0.4131391 0.4140225 :EIG00041: 0.4140225 0.4900576 0.5278117 0.5292510 0.5558266 :EIG00046: 0.5558266 0.5702823 0.6799656 0.7542885 0.7542885 :EIG00051: 0.7581862 0.7835935 0.8345322 0.8349278 0.8365616 :EIG00056: 0.8484266 0.8484266 0.8574019 0.8574019 0.8592389 :EIG00061: 0.8624767 0.8671453 0.8671453 0.8745207 0.8830689 :EIG00066: 0.8830689 0.9004921 0.9363195 0.9634505 0.9932009 :EIG00071: 1.0109914 1.0595243 1.0801158 1.0869800 1.0869800 :EIG00076: 1.1078435 1.1078435 1.1831247 1.2508899 1.2508899 :EIG00081: 1.2674882 1.3574281 1.4378660 1.4617569 1.4617569 :EIG00086: 1.5264957 1.5313473 1.5703365 1.5762706 1.5762706 :EIG00091: 1.6789181 1.6789181 1.6922488 1.7608025 1.8687827 :EIG00096: 1.9084285 1.9084285 1.9482756 1.9675816 1.9675816 :EIG00101: 1.9687437 1.9910534 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439619 2.00000000 :BAN00040: 40 0.401633 0.441324 2.00000000 :BAN00041: 41 0.414023 0.458295 2.00000000 :BAN00042: 42 0.440572 0.494451 2.00000000 :BAN00043: 43 0.451361 0.527814 2.00000000 :BAN00044: 44 0.460421 0.546855 1.98156369 :BAN00045: 45 0.494493 0.557375 1.93400322 :BAN00046: 46 0.496527 0.557375 1.90551348 :BAN00047: 47 0.514678 0.657770 0.09558623 :BAN00048: 48 0.517920 0.681877 0.08333338 :BAN00049: 49 0.593505 0.754289 0.00000000 :BAN00050: 50 0.593971 0.754289 0.00000000 :BAN00051: 51 0.743809 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1926 0.0261 2.1184 4.3053 0.0000 1.2998 1.2744 1.1690 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3810 0.3615 0.3960 6.1203 0.4814 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.919590 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5399 1.0636 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3913 1.5907 0.3956 0.0565 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.788277 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209939 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3279 0.3642 0.3259 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494129 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825528548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1399612484 = 26.1709890817 sum_i Sigma_oo(i)*n(i)/2= 81.9013910027 *n/2= 81.8742961577 :EORB -0.6959344565 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243122021 Ry :2S 001: 2S -59.166667608 Ry :2PP001: 2P* -50.868945741 Ry :2P 001: 2P -49.951517529 Ry :3S 001: 3S -5.836166320 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.117 0.000 0.000 -582.117 :1S 002: 1S -860.072564602 Ry :2S 002: 2S -108.204948111 Ry :2PP002: 2P* -96.561508516 Ry :2P 002: 2P -93.874223438 Ry :3S 002: 3S -12.961793941 Ry :3PP002: 3P* -9.050752640 Ry :3P 002: 3P -8.681701632 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976570 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.564 0.000 0.000 -764.564 :1S 004: 1S -2844.675348797 Ry :2S 004: 2S -451.659514203 Ry :2PP004: 2P* -425.873823110 Ry :2P 004: 2P -395.508470003 Ry :3S 004: 3S -95.664306969 Ry :3PP004: 3P* -84.798350500 Ry :3P 004: 3P -78.879861652 Ry :3DD004: 3D* -59.858032662 Ry :3D 004: 3D -58.591872863 Ry :4S 004: 4S -18.370166696 Ry :4PP004: 4P* -14.373356955 Ry :4P 004: 4P -13.115593822 Ry :4DD004: 4D* -6.567174999 Ry :4D 004: 4D -6.349059750 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867184 0.000000 14883.119355 14888.986538 :RTO002: 2 39.250874 0.000000 34991.570209 35030.821083 :RTO003: 3 15.200864 0.000000 304.050019 319.250883 :RTO004: 4 321.199945 0.000000 350518.815405 350840.015349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265365 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213258 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213251 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000015 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000006 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000029 for atom 1 spin 1) 0.0000015 :BIG check (qbig,qrms,qtot) 0.960D-06 0.123D-05 0.152D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10650 DISTAN 0.0000012 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000010 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.1928 Expected 0.1257 Next 0.6419 All 0.1141 :INFO : Bounds 0.358D+00 0.200D+00 0.156D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 3.044 RED 0.193 PRED 0.126 NEXT 0.642 :INFO : DMIXM and Projections 0.156D+00 0.642D+00 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.223D-05 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.698D-05 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.715 0.000 0.000 159.715 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.715 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55086E+00 :EFG001: EFG = 0.85937 *10**21 V / m**2 V20 TOT/SRF= 0.74424 -0.03481 V22 TOT/SRF= 0.00000 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 = 0.34436E+00 :EFG002: EFG = -1.82282 *10**21 V / m**2 V20 TOT/SRF= -1.57861 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 -1.82282 0.00000 0.00000 -1.82282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08015 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90204E-01 :EFG004: EFG = 3.50681 *10**21 V / m**2 V20 TOT/SRF= 3.03698 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 3.50681 0.00000 0.00000 3.50681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.837 0.000 0.000 741.837 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.893 0.000 0.000 885.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :DEN : DENSITY INTEGRALS = -19163.463625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472922 -3.3472922 -3.3431880 -3.3431880 -3.3375390 :EIG00006: -3.3366674 -1.9686194 -1.9683771 -1.9678324 -1.9678324 :EIG00011: -1.9677751 -1.9677751 -1.9676258 -1.9676059 -1.9668044 :EIG00016: -1.9667587 -1.7310834 -1.7144154 -0.7939633 -0.6958478 :EIG00021: -0.5448663 -0.5448663 -0.5184817 -0.5098066 -0.5098066 :EIG00026: -0.4254288 -0.2544624 -0.1729107 0.2470257 0.2824831 :EIG00031: 0.2864858 0.3042600 0.3042600 0.3376046 0.3376046 :EIG00036: 0.3431103 0.3924885 0.4131390 0.4131390 0.4140224 :EIG00041: 0.4140224 0.4900574 0.5278114 0.5292509 0.5558264 :EIG00046: 0.5558264 0.5702819 0.6799655 0.7542884 0.7542884 :EIG00051: 0.7581861 0.7835934 0.8345320 0.8349277 0.8365615 :EIG00056: 0.8484265 0.8484265 0.8574018 0.8574018 0.8592388 :EIG00061: 0.8624766 0.8671452 0.8671452 0.8745205 0.8830687 :EIG00066: 0.8830687 0.9004920 0.9363193 0.9634504 0.9932008 :EIG00071: 1.0109912 1.0595241 1.0801157 1.0869799 1.0869799 :EIG00076: 1.1078434 1.1078434 1.1831246 1.2508898 1.2508898 :EIG00081: 1.2674881 1.3574280 1.4378660 1.4617568 1.4617568 :EIG00086: 1.5264956 1.5313472 1.5703364 1.5762704 1.5762704 :EIG00091: 1.6789180 1.6789180 1.6922486 1.7608024 1.8687826 :EIG00096: 1.9084283 1.9084283 1.9482755 1.9675814 1.9675814 :EIG00101: 1.9687436 1.9910532 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439618 2.00000000 :BAN00040: 40 0.401633 0.441324 2.00000000 :BAN00041: 41 0.414022 0.458295 2.00000000 :BAN00042: 42 0.440572 0.494451 2.00000000 :BAN00043: 43 0.451361 0.527814 2.00000000 :BAN00044: 44 0.460421 0.546855 1.98156363 :BAN00045: 45 0.494493 0.557375 1.93400335 :BAN00046: 46 0.496527 0.557375 1.90551329 :BAN00047: 47 0.514678 0.657769 0.09558631 :BAN00048: 48 0.517919 0.681876 0.08333342 :BAN00049: 49 0.593505 0.754288 0.00000000 :BAN00050: 50 0.593971 0.754288 0.00000000 :BAN00051: 51 0.743809 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1190 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879309 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828767 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210513 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504228 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825912947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243123337 Ry :2S 001: 2S -59.166668578 Ry :2PP001: 2P* -50.868946762 Ry :2P 001: 2P -49.951518546 Ry :3S 001: 3S -5.836166698 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.120 0.000 0.000 -582.120 :1S 002: 1S -860.072563941 Ry :2S 002: 2S -108.204947570 Ry :2PP002: 2P* -96.561507954 Ry :2P 002: 2P -93.874222879 Ry :3S 002: 3S -12.961793643 Ry :3PP002: 3P* -9.050752344 Ry :3P 002: 3P -8.681701340 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976817 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.567 0.000 0.000 -764.567 :1S 004: 1S -2844.675349336 Ry :2S 004: 2S -451.659514676 Ry :2PP004: 2P* -425.873823598 Ry :2P 004: 2P -395.508470486 Ry :3S 004: 3S -95.664307310 Ry :3PP004: 3P* -84.798350847 Ry :3P 004: 3P -78.879861992 Ry :3DD004: 3D* -59.858033021 Ry :3D 004: 3D -58.591873220 Ry :4S 004: 4S -18.370166892 Ry :4PP004: 4P* -14.373357146 Ry :4P 004: 4P -13.115594007 Ry :4DD004: 4D* -6.567175174 Ry :4D 004: 4D -6.349059923 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865075 0.000000 14883.119366 14888.984441 :RTO002: 2 39.251577 0.000000 34991.570202 35030.821779 :RTO003: 3 15.200887 0.000000 304.050019 319.250907 :RTO004: 4 321.200592 0.000000 350518.815426 350840.016018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0011014 for atom 1 spin 1) 0.0003358 :BIG check (qbig,qrms,qtot) 0.367D-03 0.393D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10648 DISTAN 0.0002480 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004122 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 322.1744 Expected 0.6419 Next 0.0073 All 390.4997 :INFO : Bounds 0.779D-01 0.200D+00 0.136D+02 0.779D-01 :DIRM : MEMORY 8/8 RESCALE 3.142 RED 322.174 PRED 0.642 NEXT 0.007 :INFO : DMIXM and Projections 0.779D-01 0.734D-02 :DIRP : |BROYD|= 0.602D-04 |PRATT|= 0.235D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.137D-02 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213267 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.717 0.000 0.000 159.717 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 0.000 159.717 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 159.717000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85880 *10**21 V / m**2 V20 TOT/SRF= 0.74375 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42940 0.00000 0.00000 -0.42940 0.00000 0.00000 0.00000 -0.42940 0.00000 0.00000 -0.42940 0.00000 0.00000 0.00000 0.85880 0.00000 0.00000 0.85880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82282 *10**21 V / m**2 V20 TOT/SRF= -1.57861 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 0.91141 0.00000 0.00000 0.91141 0.00000 0.00000 0.00000 -1.82282 0.00000 0.00000 -1.82282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08008 *10**21 V / m**2 V20 TOT/SRF= 0.93538 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90204E-01 :EFG004: EFG = 3.50733 *10**21 V / m**2 V20 TOT/SRF= 3.03744 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75367 0.00000 0.00000 -1.75367 0.00000 0.00000 0.00000 -1.75367 0.00000 0.00000 -1.75367 0.00000 0.00000 0.00000 3.50733 0.00000 0.00000 3.50733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.778 0.000 0.000 741.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.877 0.000 0.000 885.877 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653997E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653997E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214737E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214737E-02 :DEN : DENSITY INTEGRALS = -19163.463589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472936 -3.3472936 -3.3431893 -3.3431893 -3.3375396 :EIG00006: -3.3366680 -1.9686202 -1.9683779 -1.9678333 -1.9678333 :EIG00011: -1.9677760 -1.9677760 -1.9676266 -1.9676067 -1.9668053 :EIG00016: -1.9667596 -1.7310835 -1.7144156 -0.7939633 -0.6958477 :EIG00021: -0.5448664 -0.5448664 -0.5184818 -0.5098067 -0.5098067 :EIG00026: -0.4254289 -0.2544627 -0.1729111 0.2470256 0.2824827 :EIG00031: 0.2864860 0.3042599 0.3042599 0.3376042 0.3376042 :EIG00036: 0.3431098 0.3924875 0.4131386 0.4131386 0.4140223 :EIG00041: 0.4140223 0.4900569 0.5278100 0.5292503 0.5558258 :EIG00046: 0.5558258 0.5702806 0.6799652 0.7542879 0.7542879 :EIG00051: 0.7581861 0.7835934 0.8345315 0.8349274 0.8365615 :EIG00056: 0.8484261 0.8484261 0.8574014 0.8574014 0.8592384 :EIG00061: 0.8624763 0.8671448 0.8671448 0.8745201 0.8830684 :EIG00066: 0.8830684 0.9004920 0.9363190 0.9634504 0.9932007 :EIG00071: 1.0109912 1.0595241 1.0801157 1.0869796 1.0869796 :EIG00076: 1.1078433 1.1078433 1.1831246 1.2508896 1.2508896 :EIG00081: 1.2674882 1.3574281 1.4378656 1.4617566 1.4617566 :EIG00086: 1.5264953 1.5313471 1.5703364 1.5762705 1.5762705 :EIG00091: 1.6789179 1.6789179 1.6922488 1.7608023 1.8687829 :EIG00096: 1.9084284 1.9084284 1.9482756 1.9675814 1.9675814 :EIG00101: 1.9687437 1.9910528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439618 2.00000000 :BAN00040: 40 0.401633 0.441323 2.00000000 :BAN00041: 41 0.414022 0.458294 2.00000000 :BAN00042: 42 0.440571 0.494450 2.00000000 :BAN00043: 43 0.451360 0.527813 2.00000000 :BAN00044: 44 0.460420 0.546855 1.98156351 :BAN00045: 45 0.494492 0.557375 1.93400353 :BAN00046: 46 0.496526 0.557375 1.90551290 :BAN00047: 47 0.514677 0.657769 0.09558646 :BAN00048: 48 0.517919 0.681876 0.08333360 :BAN00049: 49 0.593504 0.754288 0.00000000 :BAN00050: 50 0.593970 0.754288 0.00000000 :BAN00051: 51 0.743808 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836984 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879522 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828779 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210511 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504256 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825962356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243121534 Ry :2S 001: 2S -59.166668382 Ry :2PP001: 2P* -50.868946356 Ry :2P 001: 2P -49.951518158 Ry :3S 001: 3S -5.836167848 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.079 0.000 0.000 -582.079 :1S 002: 1S -860.072564633 Ry :2S 002: 2S -108.204948085 Ry :2PP002: 2P* -96.561508481 Ry :2P 002: 2P -93.874223404 Ry :3S 002: 3S -12.961794545 Ry :3PP002: 3P* -9.050753248 Ry :3P 002: 3P -8.681702251 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976720 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.546 0.000 0.000 -764.546 :1S 004: 1S -2844.675347531 Ry :2S 004: 2S -451.659513322 Ry :2PP004: 2P* -425.873822133 Ry :2P 004: 2P -395.508469059 Ry :3S 004: 3S -95.664306958 Ry :3PP004: 3P* -84.798350448 Ry :3P 004: 3P -78.879861639 Ry :3DD004: 3D* -59.858032532 Ry :3D 004: 3D -58.591872749 Ry :4S 004: 4S -18.370167276 Ry :4PP004: 4P* -14.373357539 Ry :4P 004: 4P -13.115594421 Ry :4DD004: 4D* -6.567175597 Ry :4D 004: 4D -6.349060350 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865077 0.000000 14883.119342 14888.984418 :RTO002: 2 39.251595 0.000000 34991.570202 35030.821797 :RTO003: 3 15.200887 0.000000 304.050018 319.250906 :RTO004: 4 321.200608 0.000000 350518.815307 350840.015915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213267 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0010928 for atom 1 spin 1) 0.0003339 :BIG check (qbig,qrms,qtot) 0.364D-03 0.390D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10654 DISTAN 0.0002464 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004109 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.9950 Expected 0.0073 Next 0.0071 All 0.9966 :INFO : Bounds 0.782D-01 0.200D+00 0.142D+02 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 0.995 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.782D-01 0.706D-02 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.248D-03 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.137D-02 ANGLE= 87.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.699 0.000 0.000 159.699 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.331 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.699 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.331000000 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 = 0.55086E+00 :EFG001: EFG = 0.85909 *10**21 V / m**2 V20 TOT/SRF= 0.74399 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42954 0.00000 0.00000 -0.42954 0.00000 0.00000 0.00000 -0.42954 0.00000 0.00000 -0.42954 0.00000 0.00000 0.00000 0.85909 0.00000 0.00000 0.85909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82320 *10**21 V / m**2 V20 TOT/SRF= -1.57894 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91160 0.00000 0.00000 0.91160 0.00000 0.00000 0.00000 0.91160 0.00000 0.00000 0.91160 0.00000 0.00000 0.00000 -1.82320 0.00000 0.00000 -1.82320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08030 *10**21 V / m**2 V20 TOT/SRF= 0.93557 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 -0.54015 0.00000 0.00000 -0.54015 0.00000 0.00000 0.00000 1.08030 0.00000 0.00000 1.08030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90203E-01 :EFG004: EFG = 3.50738 *10**21 V / m**2 V20 TOT/SRF= 3.03748 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75369 0.00000 0.00000 -1.75369 0.00000 0.00000 0.00000 -1.75369 0.00000 0.00000 -1.75369 0.00000 0.00000 0.00000 3.50738 0.00000 0.00000 3.50738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.854 0.000 0.000 741.854 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 885.941 0.000 0.000 885.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654071E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654071E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214804E-02 :DEN : DENSITY INTEGRALS = -19163.463308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96931 -0.63482 v5,v5c,v5x 0.33449 0.96931 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472939 -3.3472939 -3.3431897 -3.3431897 -3.3375411 :EIG00006: -3.3366695 -1.9686203 -1.9683780 -1.9678332 -1.9678332 :EIG00011: -1.9677759 -1.9677759 -1.9676267 -1.9676068 -1.9668051 :EIG00016: -1.9667594 -1.7310839 -1.7144160 -0.7939639 -0.6958483 :EIG00021: -0.5448670 -0.5448670 -0.5184824 -0.5098072 -0.5098072 :EIG00026: -0.4254296 -0.2544637 -0.1729119 0.2470248 0.2824819 :EIG00031: 0.2864850 0.3042594 0.3042594 0.3376031 0.3376031 :EIG00036: 0.3431090 0.3924870 0.4131375 0.4131375 0.4140218 :EIG00041: 0.4140218 0.4900555 0.5278098 0.5292493 0.5558246 :EIG00046: 0.5558246 0.5702803 0.6799645 0.7542869 0.7542869 :EIG00051: 0.7581849 0.7835925 0.8345305 0.8349272 0.8365604 :EIG00056: 0.8484258 0.8484258 0.8574011 0.8574011 0.8592381 :EIG00061: 0.8624758 0.8671445 0.8671445 0.8745199 0.8830681 :EIG00066: 0.8830681 0.9004912 0.9363185 0.9634497 0.9931998 :EIG00071: 1.0109905 1.0595229 1.0801149 1.0869787 1.0869787 :EIG00076: 1.1078424 1.1078424 1.1831236 1.2508888 1.2508888 :EIG00081: 1.2674870 1.3574269 1.4378649 1.4617557 1.4617557 :EIG00086: 1.5264940 1.5313461 1.5703349 1.5762691 1.5762691 :EIG00091: 1.6789170 1.6789170 1.6922472 1.7608011 1.8687815 :EIG00096: 1.9084269 1.9084269 1.9482744 1.9675804 1.9675804 :EIG00101: 1.9687425 1.9910520 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421831 2.00000000 :BAN00039: 39 0.378346 0.439617 2.00000000 :BAN00040: 40 0.401632 0.441322 2.00000000 :BAN00041: 41 0.414022 0.458294 2.00000000 :BAN00042: 42 0.440570 0.494449 2.00000000 :BAN00043: 43 0.451360 0.527812 2.00000000 :BAN00044: 44 0.460420 0.546854 1.98156367 :BAN00045: 45 0.494491 0.557374 1.93400385 :BAN00046: 46 0.496525 0.557374 1.90551331 :BAN00047: 47 0.514677 0.657768 0.09558627 :BAN00048: 48 0.517918 0.681875 0.08333291 :BAN00049: 49 0.593503 0.754287 0.00000000 :BAN00050: 50 0.593969 0.754287 0.00000000 :BAN00051: 51 0.743807 0.835666 0.00000000 :BAN00052: 52 0.783592 0.836984 0.00000000 :BAN00053: 53 0.822413 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879142 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828697 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210499 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499170 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504253 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826013981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243126674 Ry :2S 001: 2S -59.166671596 Ry :2PP001: 2P* -50.868949848 Ry :2P 001: 2P -49.951521626 Ry :3S 001: 3S -5.836168588 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.127 0.000 0.000 -582.127 :1S 002: 1S -860.072564110 Ry :2S 002: 2S -108.204948046 Ry :2PP002: 2P* -96.561508378 Ry :2P 002: 2P -93.874223310 Ry :3S 002: 3S -12.961794441 Ry :3PP002: 3P* -9.050753137 Ry :3P 002: 3P -8.681702133 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544978086 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.611 0.000 0.000 -764.611 :1S 004: 1S -2844.675352030 Ry :2S 004: 2S -451.659516842 Ry :2PP004: 2P* -425.873825864 Ry :2P 004: 2P -395.508472715 Ry :3S 004: 3S -95.664308679 Ry :3PP004: 3P* -84.798352257 Ry :3P 004: 3P -78.879863361 Ry :3DD004: 3D* -59.858034494 Ry :3D 004: 3D -58.591874679 Ry :4S 004: 4S -18.370167528 Ry :4PP004: 4P* -14.373357773 Ry :4P 004: 4P -13.115594612 Ry :4DD004: 4D* -6.567175755 Ry :4D 004: 4D -6.349060498 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865077 0.000000 14883.119394 14888.984471 :RTO002: 2 39.251567 0.000000 34991.570210 35030.821777 :RTO003: 3 15.200886 0.000000 304.050021 319.250907 :RTO004: 4 321.200560 0.000000 350518.815555 350840.016115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266679 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213915 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000646 :DIS : CHARGE DISTANCE ( 0.0010971 for atom 1 spin 1) 0.0003320 :BIG check (qbig,qrms,qtot) 0.366D-03 0.391D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10640 DISTAN 0.0002464 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004110 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0001 Expected 0.0071 Next 0.0041 All 1.0003 :INFO : Bounds 0.781D-01 0.200D+00 0.246D+02 0.781D-01 :DIRM : MEMORY 8/8 RESCALE 3.550 RED 1.000 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.781D-01 0.406D-02 :DIRP : |BROYD|= 0.726D-04 |PRATT|= 0.265D-03 ANGLE= 116.0 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.137D-02 ANGLE= 113.4 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.727 0.000 0.000 159.727 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 0.000 159.727 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 159.727000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85923 *10**21 V / m**2 V20 TOT/SRF= 0.74412 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42962 0.00000 0.00000 -0.42962 0.00000 0.00000 0.00000 -0.42962 0.00000 0.00000 -0.42962 0.00000 0.00000 0.00000 0.85923 0.00000 0.00000 0.85923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82274 *10**21 V / m**2 V20 TOT/SRF= -1.57854 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91137 0.00000 0.00000 0.91137 0.00000 0.00000 0.00000 0.91137 0.00000 0.00000 0.91137 0.00000 0.00000 0.00000 -1.82274 0.00000 0.00000 -1.82274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08015 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09370 V22 TOT/SRF= 0.00000 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 1.08015 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 = 0.90204E-01 :EFG004: EFG = 3.50667 *10**21 V / m**2 V20 TOT/SRF= 3.03686 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75333 0.00000 0.00000 -1.75333 0.00000 0.00000 0.00000 -1.75333 0.00000 0.00000 -1.75333 0.00000 0.00000 0.00000 3.50667 0.00000 0.00000 3.50667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.844 0.000 0.000 741.844 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 885.884 0.000 0.000 885.884 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654040E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654040E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214797E-02 :DEN : DENSITY INTEGRALS = -19163.463620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472927 -3.3472927 -3.3431885 -3.3431885 -3.3375386 :EIG00006: -3.3366670 -1.9686198 -1.9683775 -1.9678329 -1.9678329 :EIG00011: -1.9677756 -1.9677756 -1.9676263 -1.9676063 -1.9668048 :EIG00016: -1.9667591 -1.7310831 -1.7144152 -0.7939630 -0.6958474 :EIG00021: -0.5448661 -0.5448661 -0.5184814 -0.5098063 -0.5098063 :EIG00026: -0.4254286 -0.2544627 -0.1729110 0.2470257 0.2824830 :EIG00031: 0.2864861 0.3042603 0.3042603 0.3376046 0.3376046 :EIG00036: 0.3431101 0.3924881 0.4131388 0.4131388 0.4140227 :EIG00041: 0.4140227 0.4900576 0.5278108 0.5292510 0.5558263 :EIG00046: 0.5558263 0.5702813 0.6799654 0.7542883 0.7542883 :EIG00051: 0.7581862 0.7835936 0.8345317 0.8349280 0.8365615 :EIG00056: 0.8484268 0.8484268 0.8574021 0.8574021 0.8592390 :EIG00061: 0.8624768 0.8671455 0.8671455 0.8745208 0.8830690 :EIG00066: 0.8830690 0.9004921 0.9363196 0.9634505 0.9932010 :EIG00071: 1.0109914 1.0595242 1.0801157 1.0869799 1.0869799 :EIG00076: 1.1078435 1.1078435 1.1831246 1.2508898 1.2508898 :EIG00081: 1.2674883 1.3574279 1.4378658 1.4617567 1.4617567 :EIG00086: 1.5264954 1.5313473 1.5703363 1.5762704 1.5762704 :EIG00091: 1.6789180 1.6789180 1.6922486 1.7608024 1.8687827 :EIG00096: 1.9084283 1.9084283 1.9482756 1.9675814 1.9675814 :EIG00101: 1.9687436 1.9910533 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439618 2.00000000 :BAN00040: 40 0.401633 0.441324 2.00000000 :BAN00041: 41 0.414023 0.458295 2.00000000 :BAN00042: 42 0.440572 0.494451 2.00000000 :BAN00043: 43 0.451361 0.527813 2.00000000 :BAN00044: 44 0.460421 0.546855 1.98156333 :BAN00045: 45 0.494492 0.557375 1.93400329 :BAN00046: 46 0.496527 0.557375 1.90551253 :BAN00047: 47 0.514678 0.657769 0.09558675 :BAN00048: 48 0.517919 0.681876 0.08333410 :BAN00049: 49 0.593504 0.754288 0.00000000 :BAN00050: 50 0.593970 0.754288 0.00000000 :BAN00051: 51 0.743809 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879578 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828769 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210517 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504214 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825920394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243124843 Ry :2S 001: 2S -59.166669617 Ry :2PP001: 2P* -50.868947870 Ry :2P 001: 2P -49.951519648 Ry :3S 001: 3S -5.836166928 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.125 0.000 0.000 -582.125 :1S 002: 1S -860.072563987 Ry :2S 002: 2S -108.204947716 Ry :2PP002: 2P* -96.561508078 Ry :2P 002: 2P -93.874223006 Ry :3S 002: 3S -12.961794082 Ry :3PP002: 3P* -9.050752783 Ry :3P 002: 3P -8.681701783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976307 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.560 0.000 0.000 -764.560 :1S 004: 1S -2844.675348929 Ry :2S 004: 2S -451.659514290 Ry :2PP004: 2P* -425.873823209 Ry :2P 004: 2P -395.508470098 Ry :3S 004: 3S -95.664306932 Ry :3PP004: 3P* -84.798350468 Ry :3P 004: 3P -78.879861614 Ry :3DD004: 3D* -59.858032642 Ry :3D 004: 3D -58.591872841 Ry :4S 004: 4S -18.370166540 Ry :4PP004: 4P* -14.373356796 Ry :4P 004: 4P -13.115593658 Ry :4DD004: 4D* -6.567174833 Ry :4D 004: 4D -6.349059583 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865073 0.000000 14883.119383 14888.984456 :RTO002: 2 39.251587 0.000000 34991.570192 35030.821779 :RTO003: 3 15.200887 0.000000 304.050019 319.250906 :RTO004: 4 321.200587 0.000000 350518.815419 350840.016006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001218 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0011013 for atom 1 spin 1) 0.0003360 :BIG check (qbig,qrms,qtot) 0.367D-03 0.393D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10648 DISTAN 0.0002487 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004126 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 1.0067 Expected 0.0041 Next 0.0073 All 1.0040 :INFO : Bounds 0.778D-01 0.200D+00 0.136D+02 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 3.768 RED 1.007 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.778D-01 0.735D-02 :DIRP : |BROYD|= 0.257D-04 |PRATT|= 0.283D-03 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.570D-04 |PRATT|= 0.138D-02 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.719 0.000 0.000 159.719 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 0.000 159.719 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 159.719000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.86012 *10**21 V / m**2 V20 TOT/SRF= 0.74489 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43006 0.00000 0.00000 -0.43006 0.00000 0.00000 0.00000 -0.43006 0.00000 0.00000 -0.43006 0.00000 0.00000 0.00000 0.86012 0.00000 0.00000 0.86012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82266 *10**21 V / m**2 V20 TOT/SRF= -1.57847 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91133 0.00000 0.00000 0.91133 0.00000 0.00000 0.00000 0.91133 0.00000 0.00000 0.91133 0.00000 0.00000 0.00000 -1.82266 0.00000 0.00000 -1.82266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08011 *10**21 V / m**2 V20 TOT/SRF= 0.93540 -0.09370 V22 TOT/SRF= 0.00000 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 1.08011 0.00000 0.00000 1.08011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90204E-01 :EFG004: EFG = 3.50654 *10**21 V / m**2 V20 TOT/SRF= 3.03675 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75327 0.00000 0.00000 -1.75327 0.00000 0.00000 0.00000 -1.75327 0.00000 0.00000 -1.75327 0.00000 0.00000 0.00000 3.50654 0.00000 0.00000 3.50654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.876 0.000 0.000 741.876 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.838 0.000 0.000 885.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562496E-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 0.4214790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214790E-02 :DEN : DENSITY INTEGRALS = -19163.463875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96932 -0.63482 v5,v5c,v5x 0.33450 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472909 -3.3472909 -3.3431867 -3.3431867 -3.3375396 :EIG00006: -3.3366680 -1.9686170 -1.9683746 -1.9678299 -1.9678299 :EIG00011: -1.9677726 -1.9677726 -1.9676234 -1.9676035 -1.9668019 :EIG00016: -1.9667562 -1.7310830 -1.7144151 -0.7939627 -0.6958471 :EIG00021: -0.5448658 -0.5448658 -0.5184813 -0.5098061 -0.5098061 :EIG00026: -0.4254284 -0.2544619 -0.1729099 0.2470264 0.2824836 :EIG00031: 0.2864865 0.3042606 0.3042606 0.3376048 0.3376048 :EIG00036: 0.3431110 0.3924894 0.4131393 0.4131393 0.4140230 :EIG00041: 0.4140230 0.4900571 0.5278126 0.5292509 0.5558265 :EIG00046: 0.5558265 0.5702831 0.6799661 0.7542889 0.7542889 :EIG00051: 0.7581862 0.7835936 0.8345327 0.8349281 0.8365618 :EIG00056: 0.8484269 0.8484269 0.8574020 0.8574020 0.8592390 :EIG00061: 0.8624767 0.8671454 0.8671454 0.8745209 0.8830691 :EIG00066: 0.8830691 0.9004925 0.9363196 0.9634509 0.9932010 :EIG00071: 1.0109918 1.0595243 1.0801162 1.0869804 1.0869804 :EIG00076: 1.1078437 1.1078437 1.1831252 1.2508903 1.2508903 :EIG00081: 1.2674883 1.3574283 1.4378666 1.4617573 1.4617573 :EIG00086: 1.5264960 1.5313479 1.5703366 1.5762705 1.5762705 :EIG00091: 1.6789187 1.6789187 1.6922486 1.7608028 1.8687828 :EIG00096: 1.9084284 1.9084284 1.9482759 1.9675821 1.9675821 :EIG00101: 1.9687440 1.9910539 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421833 2.00000000 :BAN00039: 39 0.378348 0.439619 2.00000000 :BAN00040: 40 0.401633 0.441323 2.00000000 :BAN00041: 41 0.414023 0.458296 2.00000000 :BAN00042: 42 0.440572 0.494451 2.00000000 :BAN00043: 43 0.451362 0.527815 2.00000000 :BAN00044: 44 0.460422 0.546856 1.98156413 :BAN00045: 45 0.494493 0.557375 1.93400405 :BAN00046: 46 0.496527 0.557375 1.90551459 :BAN00047: 47 0.514679 0.657770 0.09558539 :BAN00048: 48 0.517920 0.681877 0.08333185 :BAN00049: 49 0.593505 0.754289 0.00000000 :BAN00050: 50 0.593971 0.754289 0.00000000 :BAN00051: 51 0.743809 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842353 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.878724 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828745 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210521 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504220 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825826710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243121213 Ry :2S 001: 2S -59.166666609 Ry :2PP001: 2P* -50.868944748 Ry :2P 001: 2P -49.951516536 Ry :3S 001: 3S -5.836165971 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.146 0.000 0.000 -582.146 :1S 002: 1S -860.072560528 Ry :2S 002: 2S -108.204944378 Ry :2PP002: 2P* -96.561504725 Ry :2P 002: 2P -93.874219655 Ry :3S 002: 3S -12.961791064 Ry :3PP002: 3P* -9.050749783 Ry :3P 002: 3P -8.681698796 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976196 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.521 0.000 0.000 -764.521 :1S 004: 1S -2844.675349356 Ry :2S 004: 2S -451.659514681 Ry :2PP004: 2P* -425.873823612 Ry :2P 004: 2P -395.508470497 Ry :3S 004: 3S -95.664307210 Ry :3PP004: 3P* -84.798350752 Ry :3P 004: 3P -78.879861892 Ry :3DD004: 3D* -59.858032936 Ry :3D 004: 3D -58.591873133 Ry :4S 004: 4S -18.370166695 Ry :4PP004: 4P* -14.373356945 Ry :4P 004: 4P -13.115593799 Ry :4DD004: 4D* -6.567174955 Ry :4D 004: 4D -6.349059702 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865083 0.000000 14883.119338 14888.984420 :RTO002: 2 39.251550 0.000000 34991.570173 35030.821723 :RTO003: 3 15.200888 0.000000 304.050019 319.250908 :RTO004: 4 321.200609 0.000000 350518.815433 350840.016042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213920 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0011039 for atom 1 spin 1) 0.0003360 :BIG check (qbig,qrms,qtot) 0.368D-03 0.394D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10651 DISTAN 0.0002491 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004134 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 1.0017 Expected 0.0073 Next 0.0049 All 1.0021 :INFO : Bounds 0.777D-01 0.200D+00 0.203D+02 0.777D-01 :DIRM : MEMORY 8/8 RESCALE 3.963 RED 1.002 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.777D-01 0.492D-02 :DIRP : |BROYD|= 0.451D-04 |PRATT|= 0.297D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.138D-02 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213247 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.730 0.000 0.000 159.730 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 0.000 159.730 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 159.730000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85928 *10**21 V / m**2 V20 TOT/SRF= 0.74416 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42964 0.00000 0.00000 -0.42964 0.00000 0.00000 0.00000 -0.42964 0.00000 0.00000 -0.42964 0.00000 0.00000 0.00000 0.85928 0.00000 0.00000 0.85928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82303 *10**21 V / m**2 V20 TOT/SRF= -1.57879 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91152 0.00000 0.00000 0.91152 0.00000 0.00000 0.00000 0.91152 0.00000 0.00000 0.91152 0.00000 0.00000 0.00000 -1.82303 0.00000 0.00000 -1.82303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08014 *10**21 V / m**2 V20 TOT/SRF= 0.93543 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90204E-01 :EFG004: EFG = 3.50692 *10**21 V / m**2 V20 TOT/SRF= 3.03708 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75346 0.00000 0.00000 -1.75346 0.00000 0.00000 0.00000 -1.75346 0.00000 0.00000 -1.75346 0.00000 0.00000 0.00000 3.50692 0.00000 0.00000 3.50692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.801 0.000 0.000 741.801 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 885.949 0.000 0.000 885.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024325E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562387E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654031E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654031E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214784E-02 :DEN : DENSITY INTEGRALS = -19163.463418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472937 -3.3472937 -3.3431894 -3.3431894 -3.3375408 :EIG00006: -3.3366692 -1.9686208 -1.9683784 -1.9678337 -1.9678337 :EIG00011: -1.9677764 -1.9677764 -1.9676272 -1.9676072 -1.9668057 :EIG00016: -1.9667600 -1.7310835 -1.7144156 -0.7939636 -0.6958483 :EIG00021: -0.5448665 -0.5448665 -0.5184818 -0.5098067 -0.5098067 :EIG00026: -0.4254291 -0.2544621 -0.1729104 0.2470254 0.2824830 :EIG00031: 0.2864855 0.3042596 0.3042596 0.3376042 0.3376042 :EIG00036: 0.3431100 0.3924879 0.4131388 0.4131388 0.4140219 :EIG00041: 0.4140219 0.4900562 0.5278102 0.5292499 0.5558257 :EIG00046: 0.5558257 0.5702808 0.6799655 0.7542879 0.7542879 :EIG00051: 0.7581860 0.7835935 0.8345317 0.8349274 0.8365617 :EIG00056: 0.8484264 0.8484264 0.8574018 0.8574018 0.8592388 :EIG00061: 0.8624766 0.8671451 0.8671451 0.8745204 0.8830686 :EIG00066: 0.8830686 0.9004919 0.9363192 0.9634502 0.9932007 :EIG00071: 1.0109911 1.0595241 1.0801155 1.0869800 1.0869800 :EIG00076: 1.1078434 1.1078434 1.1831243 1.2508898 1.2508898 :EIG00081: 1.2674880 1.3574281 1.4378660 1.4617569 1.4617569 :EIG00086: 1.5264957 1.5313472 1.5703369 1.5762706 1.5762706 :EIG00091: 1.6789178 1.6789178 1.6922490 1.7608025 1.8687827 :EIG00096: 1.9084286 1.9084286 1.9482755 1.9675814 1.9675814 :EIG00101: 1.9687437 1.9910530 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421831 2.00000000 :BAN00039: 39 0.378347 0.439618 2.00000000 :BAN00040: 40 0.401632 0.441323 2.00000000 :BAN00041: 41 0.414022 0.458294 2.00000000 :BAN00042: 42 0.440571 0.494450 2.00000000 :BAN00043: 43 0.451360 0.527813 2.00000000 :BAN00044: 44 0.460421 0.546854 1.98156401 :BAN00045: 45 0.494492 0.557375 1.93400377 :BAN00046: 46 0.496526 0.557375 1.90551387 :BAN00047: 47 0.514678 0.657769 0.09558593 :BAN00048: 48 0.517918 0.681876 0.08333243 :BAN00049: 49 0.593503 0.754288 0.00000000 :BAN00050: 50 0.593970 0.754288 0.00000000 :BAN00051: 51 0.743808 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879183 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828738 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210509 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499170 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504262 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825979401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243125619 Ry :2S 001: 2S -59.166671067 Ry :2PP001: 2P* -50.868949241 Ry :2P 001: 2P -49.951521025 Ry :3S 001: 3S -5.836168420 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.099 0.000 0.000 -582.099 :1S 002: 1S -860.072567828 Ry :2S 002: 2S -108.204950851 Ry :2PP002: 2P* -96.561511356 Ry :2P 002: 2P -93.874226265 Ry :3S 002: 3S -12.961795096 Ry :3PP002: 3P* -9.050753778 Ry :3P 002: 3P -8.681702738 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976999 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.615 0.000 0.000 -764.615 :1S 004: 1S -2844.675349097 Ry :2S 004: 2S -451.659514493 Ry :2PP004: 2P* -425.873823403 Ry :2P 004: 2P -395.508470295 Ry :3S 004: 3S -95.664307226 Ry :3PP004: 3P* -84.798350758 Ry :3P 004: 3P -78.879861909 Ry :3DD004: 3D* -59.858032923 Ry :3D 004: 3D -58.591873124 Ry :4S 004: 4S -18.370166945 Ry :4PP004: 4P* -14.373357203 Ry :4P 004: 4P -13.115594070 Ry :4DD004: 4D* -6.567175249 Ry :4D 004: 4D -6.349060000 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865074 0.000000 14883.119384 14888.984458 :RTO002: 2 39.251583 0.000000 34991.570261 35030.821844 :RTO003: 3 15.200887 0.000000 304.050019 319.250906 :RTO004: 4 321.200584 0.000000 350518.815419 350840.016003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213247 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000688 :DIS : CHARGE DISTANCE ( 0.0010878 for atom 1 spin 1) 0.0003318 :BIG check (qbig,qrms,qtot) 0.363D-03 0.388D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10649 DISTAN 0.0002465 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004082 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.9885 Expected 0.0049 Next 0.0023 All 0.9875 :INFO : Bounds 0.786D-01 0.200D+00 0.437D+02 0.786D-01 :DIRM : MEMORY 8/8 RESCALE 4.078 RED 0.989 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.786D-01 0.229D-02 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.306D-03 ANGLE= 152.0 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.138D-02 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.702 0.000 0.000 159.702 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 0.000 159.702 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 159.702000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85948 *10**21 V / m**2 V20 TOT/SRF= 0.74433 -0.03481 V22 TOT/SRF= 0.00000 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 = 0.34436E+00 :EFG002: EFG = -1.82278 *10**21 V / m**2 V20 TOT/SRF= -1.57858 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 -1.82278 0.00000 0.00000 -1.82278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08015 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90204E-01 :EFG004: EFG = 3.50679 *10**21 V / m**2 V20 TOT/SRF= 3.03697 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 -1.75340 0.00000 0.00000 -1.75340 0.00000 0.00000 0.00000 3.50679 0.00000 0.00000 3.50679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.829 0.000 0.000 741.829 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 885.904 0.000 0.000 885.904 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214789E-02 :DEN : DENSITY INTEGRALS = -19163.463577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05137 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472920 -3.3472920 -3.3431877 -3.3431877 -3.3375391 :EIG00006: -3.3366675 -1.9686197 -1.9683773 -1.9678327 -1.9678327 :EIG00011: -1.9677754 -1.9677754 -1.9676261 -1.9676062 -1.9668047 :EIG00016: -1.9667590 -1.7310835 -1.7144156 -0.7939635 -0.6958480 :EIG00021: -0.5448665 -0.5448665 -0.5184818 -0.5098067 -0.5098067 :EIG00026: -0.4254290 -0.2544623 -0.1729106 0.2470256 0.2824832 :EIG00031: 0.2864856 0.3042598 0.3042598 0.3376047 0.3376047 :EIG00036: 0.3431104 0.3924889 0.4131391 0.4131391 0.4140222 :EIG00041: 0.4140222 0.4900574 0.5278117 0.5292508 0.5558265 :EIG00046: 0.5558265 0.5702822 0.6799655 0.7542884 0.7542884 :EIG00051: 0.7581860 0.7835933 0.8345322 0.8349275 0.8365615 :EIG00056: 0.8484263 0.8484263 0.8574017 0.8574017 0.8592386 :EIG00061: 0.8624765 0.8671450 0.8671450 0.8745204 0.8830686 :EIG00066: 0.8830686 0.9004918 0.9363192 0.9634503 0.9932007 :EIG00071: 1.0109910 1.0595241 1.0801156 1.0869799 1.0869799 :EIG00076: 1.1078433 1.1078433 1.1831245 1.2508898 1.2508898 :EIG00081: 1.2674880 1.3574280 1.4378660 1.4617568 1.4617568 :EIG00086: 1.5264957 1.5313471 1.5703365 1.5762705 1.5762705 :EIG00091: 1.6789179 1.6789179 1.6922489 1.7608024 1.8687826 :EIG00096: 1.9084284 1.9084284 1.9482754 1.9675814 1.9675814 :EIG00101: 1.9687435 1.9910531 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369655 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439619 2.00000000 :BAN00040: 40 0.401632 0.441324 2.00000000 :BAN00041: 41 0.414022 0.458295 2.00000000 :BAN00042: 42 0.440572 0.494451 2.00000000 :BAN00043: 43 0.451361 0.527814 2.00000000 :BAN00044: 44 0.460421 0.546855 1.98156381 :BAN00045: 45 0.494493 0.557375 1.93400329 :BAN00046: 46 0.496527 0.557375 1.90551376 :BAN00047: 47 0.514678 0.657769 0.09558607 :BAN00048: 48 0.517920 0.681876 0.08333306 :BAN00049: 49 0.593505 0.754288 0.00000000 :BAN00050: 50 0.593971 0.754288 0.00000000 :BAN00051: 51 0.743809 0.835667 0.00000000 :BAN00052: 52 0.783593 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16778 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1190 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879180 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828772 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210512 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504224 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825919488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243123666 Ry :2S 001: 2S -59.166668792 Ry :2PP001: 2P* -50.868946996 Ry :2P 001: 2P -49.951518777 Ry :3S 001: 3S -5.836166594 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.116 0.000 0.000 -582.116 :1S 002: 1S -860.072564887 Ry :2S 002: 2S -108.204948360 Ry :2PP002: 2P* -96.561508774 Ry :2P 002: 2P -93.874223695 Ry :3S 002: 3S -12.961793976 Ry :3PP002: 3P* -9.050752673 Ry :3P 002: 3P -8.681701659 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976935 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.577 0.000 0.000 -764.577 :1S 004: 1S -2844.675349504 Ry :2S 004: 2S -451.659514833 Ry :2PP004: 2P* -425.873823757 Ry :2P 004: 2P -395.508470644 Ry :3S 004: 3S -95.664307457 Ry :3PP004: 3P* -84.798350994 Ry :3P 004: 3P -78.879862139 Ry :3DD004: 3D* -59.858033168 Ry :3D 004: 3D -58.591873367 Ry :4S 004: 4S -18.370167040 Ry :4PP004: 4P* -14.373357295 Ry :4P 004: 4P -13.115594157 Ry :4DD004: 4D* -6.567175326 Ry :4D 004: 4D -6.349060075 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865073 0.000000 14883.119372 14888.984446 :RTO002: 2 39.251577 0.000000 34991.570215 35030.821792 :RTO003: 3 15.200887 0.000000 304.050019 319.250906 :RTO004: 4 321.200592 0.000000 350518.815428 350840.016020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0011015 for atom 1 spin 1) 0.0003358 :BIG check (qbig,qrms,qtot) 0.367D-03 0.393D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10649 DISTAN 0.0002483 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004127 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 1.0092 Expected 0.0023 Next 0.0016 All 1.0107 :INFO : Bounds 0.778D-01 0.200D+00 0.630D+02 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 1.009 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.778D-01 0.159D-02 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.303D-03 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.138D-02 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.713 0.000 0.000 159.713 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 0.000 159.713 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 159.713000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85889 *10**21 V / m**2 V20 TOT/SRF= 0.74382 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42945 0.00000 0.00000 -0.42945 0.00000 0.00000 0.00000 -0.42945 0.00000 0.00000 -0.42945 0.00000 0.00000 0.00000 0.85889 0.00000 0.00000 0.85889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82317 *10**21 V / m**2 V20 TOT/SRF= -1.57891 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91159 0.00000 0.00000 0.91159 0.00000 0.00000 0.00000 0.91159 0.00000 0.00000 0.91159 0.00000 0.00000 0.00000 -1.82317 0.00000 0.00000 -1.82317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08015 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09370 V22 TOT/SRF= 0.00000 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 1.08015 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 = 0.90204E-01 :EFG004: EFG = 3.50706 *10**21 V / m**2 V20 TOT/SRF= 3.03721 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75353 0.00000 0.00000 -1.75353 0.00000 0.00000 0.00000 -1.75353 0.00000 0.00000 -1.75353 0.00000 0.00000 0.00000 3.50706 0.00000 0.00000 3.50706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.832 0.000 0.000 741.832 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 885.905 0.000 0.000 885.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654036E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214785E-02 :DEN : DENSITY INTEGRALS = -19163.463524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29099 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472948 -3.3472948 -3.3431905 -3.3431905 -3.3375406 :EIG00006: -3.3366690 -1.9686202 -1.9683778 -1.9678331 -1.9678331 :EIG00011: -1.9677758 -1.9677758 -1.9676266 -1.9676067 -1.9668050 :EIG00016: -1.9667594 -1.7310830 -1.7144151 -0.7939629 -0.6958473 :EIG00021: -0.5448659 -0.5448659 -0.5184814 -0.5098062 -0.5098062 :EIG00026: -0.4254286 -0.2544629 -0.1729112 0.2470256 0.2824824 :EIG00031: 0.2864863 0.3042603 0.3042603 0.3376037 0.3376037 :EIG00036: 0.3431093 0.3924865 0.4131381 0.4131381 0.4140226 :EIG00041: 0.4140226 0.4900559 0.5278088 0.5292497 0.5558251 :EIG00046: 0.5558251 0.5702796 0.6799653 0.7542876 0.7542876 :EIG00051: 0.7581860 0.7835936 0.8345307 0.8349281 0.8365614 :EIG00056: 0.8484269 0.8484269 0.8574021 0.8574021 0.8592391 :EIG00061: 0.8624767 0.8671455 0.8671455 0.8745208 0.8830691 :EIG00066: 0.8830691 0.9004924 0.9363194 0.9634506 0.9932009 :EIG00071: 1.0109916 1.0595239 1.0801157 1.0869797 1.0869797 :EIG00076: 1.1078434 1.1078434 1.1831245 1.2508897 1.2508897 :EIG00081: 1.2674881 1.3574276 1.4378656 1.4617567 1.4617567 :EIG00086: 1.5264949 1.5313473 1.5703362 1.5762701 1.5762701 :EIG00091: 1.6789180 1.6789180 1.6922480 1.7608022 1.8687825 :EIG00096: 1.9084282 1.9084282 1.9482756 1.9675814 1.9675814 :EIG00101: 1.9687436 1.9910530 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369654 0.421832 2.00000000 :BAN00039: 39 0.378347 0.439617 2.00000000 :BAN00040: 40 0.401633 0.441322 2.00000000 :BAN00041: 41 0.414023 0.458293 2.00000000 :BAN00042: 42 0.440571 0.494449 2.00000000 :BAN00043: 43 0.451360 0.527811 2.00000000 :BAN00044: 44 0.460420 0.546854 1.98156341 :BAN00045: 45 0.494490 0.557374 1.93400401 :BAN00046: 46 0.496525 0.557374 1.90551232 :BAN00047: 47 0.514677 0.657768 0.09558671 :BAN00048: 48 0.517918 0.681876 0.08333355 :BAN00049: 49 0.593503 0.754288 0.00000000 :BAN00050: 50 0.593969 0.754288 0.00000000 :BAN00051: 51 0.743808 0.835667 0.00000000 :BAN00052: 52 0.783594 0.836985 0.00000000 :BAN00053: 53 0.822414 0.842352 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04050 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879573 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828716 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210513 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499170 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504272 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.825976033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243125083 Ry :2S 001: 2S -59.166670869 Ry :2PP001: 2P* -50.868948991 Ry :2P 001: 2P -49.951520780 Ry :3S 001: 3S -5.836168999 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.115 0.000 0.000 -582.115 :1S 002: 1S -860.072564755 Ry :2S 002: 2S -108.204948372 Ry :2PP002: 2P* -96.561508757 Ry :2P 002: 2P -93.874223681 Ry :3S 002: 3S -12.961794394 Ry :3PP002: 3P* -9.050753092 Ry :3P 002: 3P -8.681702085 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544976342 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.577 0.000 0.000 -764.577 :1S 004: 1S -2844.675348826 Ry :2S 004: 2S -451.659514191 Ry :2PP004: 2P* -425.873823106 Ry :2P 004: 2P -395.508469996 Ry :3S 004: 3S -95.664306892 Ry :3PP004: 3P* -84.798350426 Ry :3P 004: 3P -78.879861573 Ry :3DD004: 3D* -59.858032593 Ry :3D 004: 3D -58.591872793 Ry :4S 004: 4S -18.370166529 Ry :4PP004: 4P* -14.373356785 Ry :4P 004: 4P -13.115593649 Ry :4DD004: 4D* -6.567174820 Ry :4D 004: 4D -6.349059570 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865080 0.000000 14883.119368 14888.984448 :RTO002: 2 39.251586 0.000000 34991.570214 35030.821800 :RTO003: 3 15.200887 0.000000 304.050019 319.250906 :RTO004: 4 321.200582 0.000000 350518.815422 350840.016004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266669 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000516 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000677 :DIS : CHARGE DISTANCE ( 0.0010881 for atom 1 spin 1) 0.0003313 :BIG check (qbig,qrms,qtot) 0.363D-03 0.388D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10648 DISTAN 0.0002454 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004074 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.9877 Expected 0.0016 Next 0.0029 All 0.9872 :INFO : Bounds 0.788D-01 0.200D+00 0.341D+02 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 0.988 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.788D-01 0.293D-02 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.302D-03 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.138D-02 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4246968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213257 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.717 0.000 0.000 159.717 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 0.000 159.717 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 159.717000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85850 *10**21 V / m**2 V20 TOT/SRF= 0.74348 -0.03481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42925 0.00000 0.00000 -0.42925 0.00000 0.00000 0.00000 -0.42925 0.00000 0.00000 -0.42925 0.00000 0.00000 0.00000 0.85850 0.00000 0.00000 0.85850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.82355 *10**21 V / m**2 V20 TOT/SRF= -1.57924 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91178 0.00000 0.00000 0.91178 0.00000 0.00000 0.00000 0.91178 0.00000 0.00000 0.91178 0.00000 0.00000 0.00000 -1.82355 0.00000 0.00000 -1.82355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63951E+00 :EFG003: EFG = 1.08016 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90204E-01 :EFG004: EFG = 3.50728 *10**21 V / m**2 V20 TOT/SRF= 3.03739 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75364 0.00000 0.00000 -1.75364 0.00000 0.00000 0.00000 -1.75364 0.00000 0.00000 -1.75364 0.00000 0.00000 0.00000 3.50728 0.00000 0.00000 3.50728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.835 0.000 0.000 741.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.907 0.000 0.000 885.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654035E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654035E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214781E-02 :DEN : DENSITY INTEGRALS = -19163.463445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05138 -0.29100 -0.76038 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96932 -0.63482 v5,v5c,v5x 0.33449 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3472970 -3.3472970 -3.3431927 -3.3431927 -3.3375421 :EIG00006: -3.3366705 -1.9686210 -1.9683786 -1.9678339 -1.9678339 :EIG00011: -1.9677766 -1.9677766 -1.9676274 -1.9676075 -1.9668058 :EIG00016: -1.9667601 -1.7310826 -1.7144147 -0.7939624 -0.6958467 :EIG00021: -0.5448655 -0.5448655 -0.5184812 -0.5098058 -0.5098058 :EIG00026: -0.4254283 -0.2544635 -0.1729117 0.2470257 0.2824818 :EIG00031: 0.2864868 0.3042608 0.3042608 0.3376028 0.3376028 :EIG00036: 0.3431086 0.3924848 0.4131373 0.4131373 0.4140230 :EIG00041: 0.4140230 0.4900546 0.5278066 0.5292486 0.5558239 :EIG00046: 0.5558239 0.5702776 0.6799652 0.7542869 0.7542869 :EIG00051: 0.7581860 0.7835939 0.8345295 0.8349285 0.8365612 :EIG00056: 0.8484273 0.8484273 0.8574024 0.8574024 0.8592395 :EIG00061: 0.8624769 0.8671458 0.8671458 0.8745211 0.8830695 :EIG00066: 0.8830695 0.9004928 0.9363196 0.9634508 0.9932010 :EIG00071: 1.0109920 1.0595236 1.0801158 1.0869796 1.0869796 :EIG00076: 1.1078435 1.1078435 1.1831246 1.2508897 1.2508897 :EIG00081: 1.2674882 1.3574274 1.4378654 1.4617566 1.4617566 :EIG00086: 1.5264944 1.5313474 1.5703359 1.5762699 1.5762699 :EIG00091: 1.6789182 1.6789182 1.6922474 1.7608020 1.8687823 :EIG00096: 1.9084280 1.9084280 1.9482757 1.9675813 1.9675813 :EIG00101: 1.9687437 1.9910530 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369653 0.421832 2.00000000 :BAN00039: 39 0.378346 0.439616 2.00000000 :BAN00040: 40 0.401633 0.441321 2.00000000 :BAN00041: 41 0.414023 0.458292 2.00000000 :BAN00042: 42 0.440569 0.494448 2.00000000 :BAN00043: 43 0.451359 0.527809 2.00000000 :BAN00044: 44 0.460420 0.546853 1.98156322 :BAN00045: 45 0.494489 0.557373 1.93400459 :BAN00046: 46 0.496524 0.557373 1.90551151 :BAN00047: 47 0.514675 0.657768 0.09558707 :BAN00048: 48 0.517916 0.681876 0.08333360 :BAN00049: 49 0.593501 0.754287 0.00000000 :BAN00050: 50 0.593967 0.754287 0.00000000 :BAN00051: 51 0.743807 0.835668 0.00000000 :BAN00052: 52 0.783594 0.836986 0.00000000 :BAN00053: 53 0.822414 0.842353 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04049 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1914 0.0261 2.1185 4.3054 0.0000 1.2983 1.2703 1.1717 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3042 0.0723 -0.2228 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3075 0.3808 0.3617 0.3957 6.1191 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.879770 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5401 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3957 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.828668 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3257 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210515 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499168 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3280 0.3642 0.3260 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.504310 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.826030752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243126488 Ry :2S 001: 2S -59.166672842 Ry :2PP001: 2P* -50.868950897 Ry :2P 001: 2P -49.951522692 Ry :3S 001: 3S -5.836171035 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.115 0.000 0.000 -582.115 :1S 002: 1S -860.072565539 Ry :2S 002: 2S -108.204949148 Ry :2PP002: 2P* -96.561509532 Ry :2P 002: 2P -93.874224457 Ry :3S 002: 3S -12.961795174 Ry :3PP002: 3P* -9.050753869 Ry :3P 002: 3P -8.681702861 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544975642 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.579 0.000 0.000 -764.579 :1S 004: 1S -2844.675348312 Ry :2S 004: 2S -451.659513687 Ry :2PP004: 2P* -425.873822599 Ry :2P 004: 2P -395.508469490 Ry :3S 004: 3S -95.664306414 Ry :3PP004: 3P* -84.798349947 Ry :3P 004: 3P -78.879861096 Ry :3DD004: 3D* -59.858032112 Ry :3D 004: 3D -58.591872313 Ry :4S 004: 4S -18.370166093 Ry :4PP004: 4P* -14.373356351 Ry :4P 004: 4P -13.115593217 Ry :4DD004: 4D* -6.567174393 Ry :4D 004: 4D -6.349059144 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865083 0.000000 14883.119371 14888.984454 :RTO002: 2 39.251597 0.000000 34991.570222 35030.821820 :RTO003: 3 15.200886 0.000000 304.050019 319.250905 :RTO004: 4 321.200572 0.000000 350518.815417 350840.015989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213901 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4246968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213257 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000505 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000667 :DIS : CHARGE DISTANCE ( 0.0010764 for atom 1 spin 1) 0.0003275 :BIG check (qbig,qrms,qtot) 0.359D-03 0.384D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10647 DISTAN 0.0002429 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004029 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.9894 Expected 0.0029 Next 0.0870 All 0.9891 :INFO : Bounds 0.797D-01 0.200D+00 0.115D+01 0.797D-01 :DIRM : MEMORY 8/8 RESCALE 4.240 RED 0.989 PRED 0.003 NEXT 0.087 :INFO : DMIXM and Projections 0.797D-01 0.870D-01 :DIRP : |BROYD|= 0.372D-02 |PRATT|= 0.318D-03 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.138D-02 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213389 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.720 0.000 0.000 159.720 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 0.000 159.720 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 159.720000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.82810 *10**21 V / m**2 V20 TOT/SRF= 0.71716 -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 -0.41405 0.00000 0.00000 -0.41405 0.00000 0.00000 0.00000 -0.41405 0.00000 0.00000 -0.41405 0.00000 0.00000 0.00000 0.82810 0.00000 0.00000 0.82810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.86015 *10**21 V / m**2 V20 TOT/SRF= -1.61094 -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 0.93007 0.00000 0.00000 0.93007 0.00000 0.00000 0.00000 0.93007 0.00000 0.00000 0.93007 0.00000 0.00000 0.00000 -1.86015 0.00000 0.00000 -1.86015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08053 *10**21 V / m**2 V20 TOT/SRF= 0.93577 -0.09370 V22 TOT/SRF= 0.00000 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 = 0.90234E-01 :EFG004: EFG = 3.52354 *10**21 V / m**2 V20 TOT/SRF= 3.05147 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76177 0.00000 0.00000 -1.76177 0.00000 0.00000 0.00000 -1.76177 0.00000 0.00000 -1.76177 0.00000 0.00000 0.00000 3.52354 0.00000 0.00000 3.52354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.628 0.000 0.000 742.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.750 0.000 0.000 885.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553001E-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 0.4214536E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214536E-02 :DEN : DENSITY INTEGRALS = -19163.456590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19855 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63574 0.19855 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474840 -3.3474840 -3.3433802 -3.3433802 -3.3376800 :EIG00006: -3.3368085 -1.9686917 -1.9684493 -1.9678965 -1.9678965 :EIG00011: -1.9678392 -1.9678392 -1.9676969 -1.9676770 -1.9668659 :EIG00016: -1.9668202 -1.7310493 -1.7143821 -0.7939185 -0.6957930 :EIG00021: -0.5448279 -0.5448279 -0.5184595 -0.5097692 -0.5097692 :EIG00026: -0.4254031 -0.2545074 -0.1729543 0.2470346 0.2824327 :EIG00031: 0.2865371 0.3043041 0.3043041 0.3375293 0.3375293 :EIG00036: 0.3430456 0.3923444 0.4130674 0.4130674 0.4140557 :EIG00041: 0.4140557 0.4899336 0.5276198 0.5291554 0.5557220 :EIG00046: 0.5557220 0.5701167 0.6799548 0.7542226 0.7542226 :EIG00051: 0.7581837 0.7836125 0.8344287 0.8349688 0.8365501 :EIG00056: 0.8484669 0.8484669 0.8574327 0.8574327 0.8592746 :EIG00061: 0.8624938 0.8671764 0.8671764 0.8745509 0.8831079 :EIG00066: 0.8831079 0.9005269 0.9363353 0.9634734 0.9932103 :EIG00071: 1.0110295 1.0595071 1.0801267 1.0869738 1.0869738 :EIG00076: 1.1078530 1.1078530 1.1831282 1.2508869 1.2508869 :EIG00081: 1.2674960 1.3574037 1.4378431 1.4617562 1.4617562 :EIG00086: 1.5264456 1.5313594 1.5703153 1.5762528 1.5762528 :EIG00091: 1.6789321 1.6789321 1.6921965 1.7607874 1.8687706 :EIG00096: 1.9084172 1.9084172 1.9482836 1.9675801 1.9675801 :EIG00101: 1.9687513 1.9910528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369591 0.421870 2.00000000 :BAN00039: 39 0.378322 0.439507 2.00000000 :BAN00040: 40 0.401671 0.441218 2.00000000 :BAN00041: 41 0.414056 0.458158 2.00000000 :BAN00042: 42 0.440462 0.494325 2.00000000 :BAN00043: 43 0.451276 0.527622 2.00000000 :BAN00044: 44 0.460391 0.546775 1.98154999 :BAN00045: 45 0.494328 0.557275 1.93405481 :BAN00046: 46 0.496398 0.557275 1.90544826 :BAN00047: 47 0.514549 0.657693 0.09561641 :BAN00048: 48 0.517788 0.681852 0.08333053 :BAN00049: 49 0.593363 0.754223 0.00000000 :BAN00050: 50 0.593829 0.754223 0.00000000 :BAN00051: 51 0.743749 0.835699 0.00000000 :BAN00052: 52 0.783613 0.837025 0.00000000 :BAN00053: 53 0.822436 0.842389 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1924 0.0261 2.1185 4.3054 0.0000 1.2984 1.2707 1.1719 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3807 0.3617 0.3957 6.1200 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.893407 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827244 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5906 0.3957 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.824289 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3741 4.3256 0.3054 0.0153 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210688 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2738 0.3280 0.3641 0.3259 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.507409 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830657864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1039609133 = 26.1659516824 sum_i Sigma_oo(i)*n(i)/2= 81.8698369705 *n/2= 81.790502075 :EORB -0.688908904572 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243254402 Ry :2S 001: 2S -59.166850972 Ry :2PP001: 2P* -50.869123221 Ry :2P 001: 2P -49.951695513 Ry :3S 001: 3S -5.836347465 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.462 0.000 0.000 -582.462 :1S 002: 1S -860.072628207 Ry :2S 002: 2S -108.205011520 Ry :2PP002: 2P* -96.561571756 Ry :2P 002: 2P -93.874286700 Ry :3S 002: 3S -12.961861594 Ry :3PP002: 3P* -9.050820140 Ry :3P 002: 3P -8.681769129 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544912796 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.477 0.000 0.000 -764.477 :1S 004: 1S -2844.675309604 Ry :2S 004: 2S -451.659474400 Ry :2PP004: 2P* -425.873783461 Ry :2P 004: 2P -395.508430302 Ry :3S 004: 3S -95.664266055 Ry :3PP004: 3P* -84.798309630 Ry :3P 004: 3P -78.879820759 Ry :3DD004: 3D* -59.857991881 Ry :3D 004: 3D -58.591832070 Ry :4S 004: 4S -18.370127155 Ry :4PP004: 4P* -14.373317586 Ry :4P 004: 4P -13.115554652 Ry :4DD004: 4D* -6.567136321 Ry :4D 004: 4D -6.349021145 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865323 0.000000 14883.119923 14888.985247 :RTO002: 2 39.252675 0.000000 34991.570754 35030.823428 :RTO003: 3 15.200810 0.000000 304.050012 319.250822 :RTO004: 4 321.199756 0.000000 350518.814981 350840.014737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212851 :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= 12.4251037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213389 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000458 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0000630 for atom 1 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.210D-04 0.305D-04 0.398D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10587 DISTAN 0.0000244 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0000308 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.0892 Expected 0.0870 Next 0.9432 All 0.0779 :INFO : Bounds 0.159D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 0.089 PRED 0.087 NEXT 0.943 :INFO : DMIXM and Projections 0.106D+00 0.943D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.417D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.143D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213331 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.467757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.166 0.000 0.000 160.166 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.273 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.166 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.273000000 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 = 0.55085E+00 :EFG001: EFG = 0.82805 *10**21 V / m**2 V20 TOT/SRF= 0.71711 -0.03472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41403 0.00000 0.00000 -0.41403 0.00000 0.00000 0.00000 -0.41403 0.00000 0.00000 -0.41403 0.00000 0.00000 0.00000 0.82805 0.00000 0.00000 0.82805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86082 *10**21 V / m**2 V20 TOT/SRF= -1.61151 -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 0.93041 0.00000 0.00000 0.93041 0.00000 0.00000 0.00000 0.93041 0.00000 0.00000 0.93041 0.00000 0.00000 0.00000 -1.86082 0.00000 0.00000 -1.86082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08057 *10**21 V / m**2 V20 TOT/SRF= 0.93580 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 -0.54029 0.00000 0.00000 -0.54029 0.00000 0.00000 0.00000 1.08057 0.00000 0.00000 1.08057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90229E-01 :EFG004: EFG = 3.52354 *10**21 V / m**2 V20 TOT/SRF= 3.05147 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76177 0.00000 0.00000 -1.76177 0.00000 0.00000 0.00000 -1.76177 0.00000 0.00000 -1.76177 0.00000 0.00000 0.00000 3.52354 0.00000 0.00000 3.52354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.591 0.000 0.000 742.591 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 885.973 0.000 0.000 885.973 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653994E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653994E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214532E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214532E-02 :DEN : DENSITY INTEGRALS = -19163.456153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474828 -3.3474828 -3.3433791 -3.3433791 -3.3376778 :EIG00006: -3.3368062 -1.9686836 -1.9684412 -1.9678884 -1.9678884 :EIG00011: -1.9678311 -1.9678311 -1.9676888 -1.9676689 -1.9668578 :EIG00016: -1.9668121 -1.7310548 -1.7143874 -0.7939278 -0.6958047 :EIG00021: -0.5448334 -0.5448334 -0.5184643 -0.5097743 -0.5097743 :EIG00026: -0.4254090 -0.2545026 -0.1729491 0.2470297 0.2824363 :EIG00031: 0.2865277 0.3042951 0.3042951 0.3375322 0.3375322 :EIG00036: 0.3430453 0.3923478 0.4130717 0.4130717 0.4140464 :EIG00041: 0.4140464 0.4899365 0.5276214 0.5291579 0.5557253 :EIG00046: 0.5557253 0.5701190 0.6799548 0.7542252 0.7542252 :EIG00051: 0.7581824 0.7836096 0.8344303 0.8349618 0.8365509 :EIG00056: 0.8484609 0.8484609 0.8574272 0.8574272 0.8592692 :EIG00061: 0.8624898 0.8671706 0.8671706 0.8745450 0.8831016 :EIG00066: 0.8831016 0.9005229 0.9363310 0.9634694 0.9932074 :EIG00071: 1.0110248 1.0595074 1.0801242 1.0869734 1.0869734 :EIG00076: 1.1078505 1.1078505 1.1831256 1.2508858 1.2508858 :EIG00081: 1.2674935 1.3574039 1.4378453 1.4617563 1.4617563 :EIG00086: 1.5264494 1.5313578 1.5703198 1.5762542 1.5762542 :EIG00091: 1.6789293 1.6789293 1.6921996 1.7607880 1.8687707 :EIG00096: 1.9084184 1.9084184 1.9482824 1.9675800 1.9675800 :EIG00101: 1.9687501 1.9910497 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369592 0.421861 2.00000000 :BAN00039: 39 0.378318 0.439510 2.00000000 :BAN00040: 40 0.401662 0.441221 2.00000000 :BAN00041: 41 0.414046 0.458161 2.00000000 :BAN00042: 42 0.440465 0.494328 2.00000000 :BAN00043: 43 0.451278 0.527624 2.00000000 :BAN00044: 44 0.460392 0.546777 1.98155012 :BAN00045: 45 0.494330 0.557278 1.93405246 :BAN00046: 46 0.496401 0.557278 1.90544785 :BAN00047: 47 0.514551 0.657695 0.09561739 :BAN00048: 48 0.517791 0.681852 0.08333218 :BAN00049: 49 0.593365 0.754225 0.00000000 :BAN00050: 50 0.593832 0.754225 0.00000000 :BAN00051: 51 0.743751 0.835693 0.00000000 :BAN00052: 52 0.783610 0.837018 0.00000000 :BAN00053: 53 0.822432 0.842383 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1685 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.953832 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806505 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211061 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499060 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503355 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.830076806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243256044 Ry :2S 001: 2S -59.166852836 Ry :2PP001: 2P* -50.869125103 Ry :2P 001: 2P -49.951697392 Ry :3S 001: 3S -5.836346233 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.442 0.000 0.000 -582.442 :1S 002: 1S -860.072619352 Ry :2S 002: 2S -108.205002591 Ry :2PP002: 2P* -96.561562835 Ry :2P 002: 2P -93.874277778 Ry :3S 002: 3S -12.961853304 Ry :3PP002: 3P* -9.050811889 Ry :3P 002: 3P -8.681760904 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544930430 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.666 0.000 0.000 -764.666 :1S 004: 1S -2844.675317652 Ry :2S 004: 2S -451.659482357 Ry :2PP004: 2P* -425.873791439 Ry :2P 004: 2P -395.508438272 Ry :3S 004: 3S -95.664273753 Ry :3PP004: 3P* -84.798317343 Ry :3P 004: 3P -78.879828452 Ry :3DD004: 3D* -59.857999620 Ry :3D 004: 3D -58.591839802 Ry :4S 004: 4S -18.370134121 Ry :4PP004: 4P* -14.373324509 Ry :4P 004: 4P -13.115561519 Ry :4DD004: 4D* -6.567143068 Ry :4D 004: 4D -6.349027872 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866157 0.000000 14883.119954 14888.986111 :RTO002: 2 39.252555 0.000000 34991.570678 35030.823232 :RTO003: 3 15.200832 0.000000 304.050017 319.250850 :RTO004: 4 321.199459 0.000000 350518.815095 350840.014554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264117 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212884 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213331 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0003452 for atom 1 spin 1) 0.0001105 :BIG check (qbig,qrms,qtot) 0.115D-03 0.124D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10586 DISTAN 0.0001913 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003803 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 10.3392 Expected 0.9432 Next 0.0751 All 12.0171 :INFO : Bounds 0.530D-01 0.200D+00 0.133D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.204 RED 10.339 PRED 0.943 NEXT 0.075 :INFO : DMIXM and Projections 0.530D-01 0.751D-01 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.165D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.542D-03 |PRATT|= 0.861D-03 ANGLE= 17.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.149 0.000 0.000 160.149 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.307 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.149 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.307000000 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 = 0.55084E+00 :EFG001: EFG = 0.82906 *10**21 V / m**2 V20 TOT/SRF= 0.71799 -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 -0.41453 0.00000 0.00000 -0.41453 0.00000 0.00000 0.00000 -0.41453 0.00000 0.00000 -0.41453 0.00000 0.00000 0.00000 0.82906 0.00000 0.00000 0.82906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34432E+00 :EFG002: EFG = -1.85944 *10**21 V / m**2 V20 TOT/SRF= -1.61032 -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 0.92972 0.00000 0.00000 0.92972 0.00000 0.00000 0.00000 0.92972 0.00000 0.00000 0.92972 0.00000 0.00000 0.00000 -1.85944 0.00000 0.00000 -1.85944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08055 *10**21 V / m**2 V20 TOT/SRF= 0.93578 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90231E-01 :EFG004: EFG = 3.52307 *10**21 V / m**2 V20 TOT/SRF= 3.05106 0.01230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76153 0.00000 0.00000 -1.76153 0.00000 0.00000 0.00000 -1.76153 0.00000 0.00000 -1.76153 0.00000 0.00000 0.00000 3.52307 0.00000 0.00000 3.52307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.591 0.000 0.000 742.591 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 885.864 0.000 0.000 885.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3553134E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653997E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653997E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214542E-02 :DEN : DENSITY INTEGRALS = -19163.456483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474803 -3.3474803 -3.3433766 -3.3433766 -3.3376776 :EIG00006: -3.3368061 -1.9686856 -1.9684432 -1.9678906 -1.9678906 :EIG00011: -1.9678333 -1.9678333 -1.9676908 -1.9676709 -1.9668601 :EIG00016: -1.9668144 -1.7310526 -1.7143853 -0.7939240 -0.6958000 :EIG00021: -0.5448313 -0.5448313 -0.5184622 -0.5097724 -0.5097724 :EIG00026: -0.4254065 -0.2545039 -0.1729507 0.2470319 0.2824353 :EIG00031: 0.2865313 0.3042987 0.3042987 0.3375318 0.3375318 :EIG00036: 0.3430466 0.3923484 0.4130707 0.4130707 0.4140503 :EIG00041: 0.4140503 0.4899366 0.5276240 0.5291579 0.5557251 :EIG00046: 0.5557251 0.5701204 0.6799550 0.7542249 0.7542249 :EIG00051: 0.7581830 0.7836107 0.8344315 0.8349646 0.8365508 :EIG00056: 0.8484632 0.8484632 0.8574295 0.8574295 0.8592713 :EIG00061: 0.8624916 0.8671730 0.8671730 0.8745475 0.8831040 :EIG00066: 0.8831040 0.9005243 0.9363328 0.9634710 0.9932087 :EIG00071: 1.0110264 1.0595074 1.0801252 1.0869737 1.0869737 :EIG00076: 1.1078516 1.1078516 1.1831268 1.2508864 1.2508864 :EIG00081: 1.2674945 1.3574044 1.4378446 1.4617562 1.4617562 :EIG00086: 1.5264483 1.5313585 1.5703180 1.5762536 1.5762536 :EIG00091: 1.6789304 1.6789304 1.6921991 1.7607880 1.8687709 :EIG00096: 1.9084179 1.9084179 1.9482828 1.9675800 1.9675800 :EIG00101: 1.9687505 1.9910512 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421865 2.00000000 :BAN00039: 39 0.378320 0.439510 2.00000000 :BAN00040: 40 0.401666 0.441221 2.00000000 :BAN00041: 41 0.414050 0.458162 2.00000000 :BAN00042: 42 0.440465 0.494328 2.00000000 :BAN00043: 43 0.451278 0.527627 2.00000000 :BAN00044: 44 0.460392 0.546777 1.98154999 :BAN00045: 45 0.494332 0.557278 1.93405225 :BAN00046: 46 0.496401 0.557278 1.90544809 :BAN00047: 47 0.514553 0.657695 0.09561471 :BAN00048: 48 0.517792 0.681853 0.08332938 :BAN00049: 49 0.593366 0.754225 0.00000000 :BAN00050: 50 0.593833 0.754225 0.00000000 :BAN00051: 51 0.743751 0.835695 0.00000000 :BAN00052: 52 0.783611 0.837021 0.00000000 :BAN00053: 53 0.822433 0.842385 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1927 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1685 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.953032 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806537 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211092 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503257 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.830012088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243255293 Ry :2S 001: 2S -59.166850353 Ry :2PP001: 2P* -50.869122816 Ry :2P 001: 2P -49.951695089 Ry :3S 001: 3S -5.836344286 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.444 0.000 0.000 -582.444 :1S 002: 1S -860.072621980 Ry :2S 002: 2S -108.205005258 Ry :2PP002: 2P* -96.561565504 Ry :2P 002: 2P -93.874280447 Ry :3S 002: 3S -12.961855523 Ry :3PP002: 3P* -9.050814094 Ry :3P 002: 3P -8.681763096 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544923043 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.573 0.000 0.000 -764.573 :1S 004: 1S -2844.675314293 Ry :2S 004: 2S -451.659479061 Ry :2PP004: 2P* -425.873788128 Ry :2P 004: 2P -395.508434967 Ry :3S 004: 3S -95.664270621 Ry :3PP004: 3P* -84.798314202 Ry :3P 004: 3P -78.879825321 Ry :3DD004: 3D* -59.857996463 Ry :3D 004: 3D -58.591836649 Ry :4S 004: 4S -18.370131322 Ry :4PP004: 4P* -14.373321727 Ry :4P 004: 4P -13.115558760 Ry :4DD004: 4D* -6.567140357 Ry :4D 004: 4D -6.349025169 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866167 0.000000 14883.119944 14888.986111 :RTO002: 2 39.252574 0.000000 34991.570700 35030.823273 :RTO003: 3 15.200820 0.000000 304.050015 319.250835 :RTO004: 4 321.199447 0.000000 350518.815054 350840.014501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212799 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0003232 for atom 1 spin 1) 0.0001071 :BIG check (qbig,qrms,qtot) 0.108D-03 0.117D-03 0.107D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10588 DISTAN 0.0001820 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003670 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 0.9583 Expected 0.0751 Next 0.0775 All 0.9644 :INFO : Bounds 0.550D-01 0.200D+00 0.129D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.958 PRED 0.075 NEXT 0.078 :INFO : DMIXM and Projections 0.550D-01 0.775D-01 :DIRP : |BROYD|= 0.813D-04 |PRATT|= 0.165D-03 ANGLE= 159.2 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.861D-03 ANGLE= 164.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264441 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.147 0.000 0.000 160.147 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.291 0.000 0.000 121.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.147 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.291000000 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 = 0.55085E+00 :EFG001: EFG = 0.82862 *10**21 V / m**2 V20 TOT/SRF= 0.71761 -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 -0.41431 0.00000 0.00000 -0.41431 0.00000 0.00000 0.00000 -0.41431 0.00000 0.00000 -0.41431 0.00000 0.00000 0.00000 0.82862 0.00000 0.00000 0.82862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34433E+00 :EFG002: EFG = -1.86007 *10**21 V / m**2 V20 TOT/SRF= -1.61087 -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 0.93004 0.00000 0.00000 0.93004 0.00000 0.00000 0.00000 0.93004 0.00000 0.00000 0.93004 0.00000 0.00000 0.00000 -1.86007 0.00000 0.00000 -1.86007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08056 *10**21 V / m**2 V20 TOT/SRF= 0.93579 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 -0.54028 0.00000 0.00000 -0.54028 0.00000 0.00000 0.00000 1.08056 0.00000 0.00000 1.08056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90230E-01 :EFG004: EFG = 3.52324 *10**21 V / m**2 V20 TOT/SRF= 3.05121 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76162 0.00000 0.00000 -1.76162 0.00000 0.00000 0.00000 -1.76162 0.00000 0.00000 -1.76162 0.00000 0.00000 0.00000 3.52324 0.00000 0.00000 3.52324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.593 0.000 0.000 742.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.927 0.000 0.000 885.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552921E-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 0.4214538E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214538E-02 :DEN : DENSITY INTEGRALS = -19163.456306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63483 v5,v5c,v5x 0.33451 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474813 -3.3474813 -3.3433776 -3.3433776 -3.3376773 :EIG00006: -3.3368058 -1.9686839 -1.9684416 -1.9678889 -1.9678889 :EIG00011: -1.9678316 -1.9678316 -1.9676891 -1.9676692 -1.9668583 :EIG00016: -1.9668126 -1.7310540 -1.7143867 -0.7939264 -0.6958029 :EIG00021: -0.5448327 -0.5448327 -0.5184635 -0.5097737 -0.5097737 :EIG00026: -0.4254081 -0.2545029 -0.1729495 0.2470306 0.2824361 :EIG00031: 0.2865291 0.3042965 0.3042965 0.3375323 0.3375323 :EIG00036: 0.3430460 0.3923484 0.4130716 0.4130716 0.4140479 :EIG00041: 0.4140479 0.4899370 0.5276230 0.5291582 0.5557255 :EIG00046: 0.5557255 0.5701200 0.6799549 0.7542254 0.7542254 :EIG00051: 0.7581826 0.7836100 0.8344311 0.8349627 0.8365509 :EIG00056: 0.8484616 0.8484616 0.8574280 0.8574280 0.8592699 :EIG00061: 0.8624904 0.8671714 0.8671714 0.8745459 0.8831024 :EIG00066: 0.8831024 0.9005234 0.9363316 0.9634699 0.9932079 :EIG00071: 1.0110253 1.0595075 1.0801246 1.0869736 1.0869736 :EIG00076: 1.1078510 1.1078510 1.1831261 1.2508861 1.2508861 :EIG00081: 1.2674939 1.3574042 1.4378451 1.4617563 1.4617563 :EIG00086: 1.5264492 1.5313581 1.5703192 1.5762540 1.5762540 :EIG00091: 1.6789297 1.6789297 1.6921995 1.7607880 1.8687709 :EIG00096: 1.9084183 1.9084183 1.9482825 1.9675800 1.9675800 :EIG00101: 1.9687503 1.9910503 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421862 2.00000000 :BAN00039: 39 0.378319 0.439510 2.00000000 :BAN00040: 40 0.401663 0.441221 2.00000000 :BAN00041: 41 0.414048 0.458162 2.00000000 :BAN00042: 42 0.440465 0.494328 2.00000000 :BAN00043: 43 0.451279 0.527626 2.00000000 :BAN00044: 44 0.460392 0.546777 1.98155032 :BAN00045: 45 0.494331 0.557278 1.93405281 :BAN00046: 46 0.496401 0.557278 1.90544883 :BAN00047: 47 0.514552 0.657696 0.09561665 :BAN00048: 48 0.517792 0.681853 0.08333139 :BAN00049: 49 0.593366 0.754225 0.00000000 :BAN00050: 50 0.593833 0.754225 0.00000000 :BAN00051: 51 0.743751 0.835694 0.00000000 :BAN00052: 52 0.783610 0.837019 0.00000000 :BAN00053: 53 0.822432 0.842384 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1685 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.953485 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5906 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806530 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3256 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211074 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 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503304 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.830030920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243255736 Ry :2S 001: 2S -59.166851527 Ry :2PP001: 2P* -50.869123910 Ry :2P 001: 2P -49.951696189 Ry :3S 001: 3S -5.836344962 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.445 0.000 0.000 -582.445 :1S 002: 1S -860.072620016 Ry :2S 002: 2S -108.205003246 Ry :2PP002: 2P* -96.561563496 Ry :2P 002: 2P -93.874278439 Ry :3S 002: 3S -12.961853731 Ry :3PP002: 3P* -9.050812312 Ry :3P 002: 3P -8.681761323 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544927432 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.626 0.000 0.000 -764.626 :1S 004: 1S -2844.675316509 Ry :2S 004: 2S -451.659481255 Ry :2PP004: 2P* -425.873790328 Ry :2P 004: 2P -395.508437165 Ry :3S 004: 3S -95.664272738 Ry :3PP004: 3P* -84.798316324 Ry :3P 004: 3P -78.879827438 Ry :3DD004: 3D* -59.857998593 Ry :3D 004: 3D -58.591838777 Ry :4S 004: 4S -18.370133229 Ry :4PP004: 4P* -14.373323622 Ry :4P 004: 4P -13.115560639 Ry :4DD004: 4D* -6.567142201 Ry :4D 004: 4D -6.349027007 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866161 0.000000 14883.119951 14888.986112 :RTO002: 2 39.252556 0.000000 34991.570681 35030.823237 :RTO003: 3 15.200827 0.000000 304.050016 319.250843 :RTO004: 4 321.199463 0.000000 350518.815083 350840.014546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434341 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264144 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264441 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000394 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0003336 for atom 1 spin 1) 0.0001084 :BIG check (qbig,qrms,qtot) 0.111D-03 0.120D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10587 DISTAN 0.0001867 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003738 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 1.0221 Expected 0.0775 Next 0.0233 All 1.0188 :INFO : Bounds 0.540D-01 0.200D+00 0.429D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 1.022 PRED 0.078 NEXT 0.023 :INFO : DMIXM and Projections 0.540D-01 0.233D-01 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.167D-03 ANGLE= 135.7 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.862D-03 ANGLE= 145.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264519 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213227 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.148 0.000 0.000 160.148 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 0.000 160.148 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 160.148000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.82986 *10**21 V / m**2 V20 TOT/SRF= 0.71868 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41493 0.00000 0.00000 -0.41493 0.00000 0.00000 0.00000 -0.41493 0.00000 0.00000 -0.41493 0.00000 0.00000 0.00000 0.82986 0.00000 0.00000 0.82986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85947 *10**21 V / m**2 V20 TOT/SRF= -1.61035 -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 0.92974 0.00000 0.00000 0.92974 0.00000 0.00000 0.00000 0.92974 0.00000 0.00000 0.92974 0.00000 0.00000 0.00000 -1.85947 0.00000 0.00000 -1.85947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08042 *10**21 V / m**2 V20 TOT/SRF= 0.93567 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54021 0.00000 0.00000 -0.54021 0.00000 0.00000 0.00000 -0.54021 0.00000 0.00000 -0.54021 0.00000 0.00000 0.00000 1.08042 0.00000 0.00000 1.08042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52083 *10**21 V / m**2 V20 TOT/SRF= 3.04912 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76041 0.00000 0.00000 -1.76041 0.00000 0.00000 0.00000 -1.76041 0.00000 0.00000 -1.76041 0.00000 0.00000 0.00000 3.52083 0.00000 0.00000 3.52083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.840 0.000 0.000 742.840 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 886.155 0.000 0.000 886.155 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551952E-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 0.4214564E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214564E-02 :DEN : DENSITY INTEGRALS = -19163.455409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474864 -3.3474864 -3.3433827 -3.3433827 -3.3376710 :EIG00006: -3.3367995 -1.9686604 -1.9684180 -1.9678660 -1.9678660 :EIG00011: -1.9678087 -1.9678087 -1.9676656 -1.9676457 -1.9668357 :EIG00016: -1.9667900 -1.7310654 -1.7143980 -0.7939380 -0.6958157 :EIG00021: -0.5448427 -0.5448427 -0.5184729 -0.5097834 -0.5097834 :EIG00026: -0.4254170 -0.2544929 -0.1729370 0.2470252 0.2824444 :EIG00031: 0.2865189 0.3042860 0.3042860 0.3375387 0.3375387 :EIG00036: 0.3430443 0.3923486 0.4130805 0.4130805 0.4140373 :EIG00041: 0.4140373 0.4899444 0.5276175 0.5291652 0.5557309 :EIG00046: 0.5557309 0.5701173 0.6799573 0.7542324 0.7542324 :EIG00051: 0.7581806 0.7836047 0.8344296 0.8349479 0.8365528 :EIG00056: 0.8484478 0.8484478 0.8574152 0.8574152 0.8592570 :EIG00061: 0.8624802 0.8671574 0.8671574 0.8745327 0.8830879 :EIG00066: 0.8830879 0.9005171 0.9363221 0.9634637 0.9932039 :EIG00071: 1.0110178 1.0595092 1.0801235 1.0869742 1.0869742 :EIG00076: 1.1078474 1.1078474 1.1831241 1.2508868 1.2508868 :EIG00081: 1.2674931 1.3574035 1.4378513 1.4617573 1.4617573 :EIG00086: 1.5264570 1.5313576 1.5703298 1.5762564 1.5762564 :EIG00091: 1.6789283 1.6789283 1.6922026 1.7607907 1.8687721 :EIG00096: 1.9084212 1.9084212 1.9482823 1.9675824 1.9675824 :EIG00101: 1.9687488 1.9910459 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421852 2.00000000 :BAN00039: 39 0.378315 0.439515 2.00000000 :BAN00040: 40 0.401653 0.441225 2.00000000 :BAN00041: 41 0.414037 0.458163 2.00000000 :BAN00042: 42 0.440469 0.494335 2.00000000 :BAN00043: 43 0.451283 0.527620 2.00000000 :BAN00044: 44 0.460396 0.546783 1.98154444 :BAN00045: 45 0.494329 0.557283 1.93404892 :BAN00046: 46 0.496404 0.557283 1.90543036 :BAN00047: 47 0.514552 0.657699 0.09562387 :BAN00048: 48 0.517793 0.681855 0.08334083 :BAN00049: 49 0.593367 0.754232 0.00000000 :BAN00050: 50 0.593834 0.754232 0.00000000 :BAN00051: 51 0.743757 0.835681 0.00000000 :BAN00052: 52 0.783605 0.837005 0.00000000 :BAN00053: 53 0.822423 0.842370 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.957211 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806539 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211012 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499075 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503416 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829755332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243272478 Ry :2S 001: 2S -59.166864520 Ry :2PP001: 2P* -50.869137449 Ry :2P 001: 2P -49.951709677 Ry :3S 001: 3S -5.836346980 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.602 0.000 0.000 -582.602 :1S 002: 1S -860.072599075 Ry :2S 002: 2S -108.204980420 Ry :2PP002: 2P* -96.561541013 Ry :2P 002: 2P -93.874255913 Ry :3S 002: 3S -12.961829846 Ry :3PP002: 3P* -9.050788590 Ry :3P 002: 3P -8.681737659 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544942583 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.824 0.000 0.000 -764.824 :1S 004: 1S -2844.675334142 Ry :2S 004: 2S -451.659499652 Ry :2PP004: 2P* -425.873808591 Ry :2P 004: 2P -395.508455476 Ry :3S 004: 3S -95.664291753 Ry :3PP004: 3P* -84.798335314 Ry :3P 004: 3P -78.879846433 Ry :3DD004: 3D* -59.858017558 Ry :3D 004: 3D -58.591857747 Ry :4S 004: 4S -18.370150795 Ry :4PP004: 4P* -14.373341036 Ry :4P 004: 4P -13.115577873 Ry :4DD004: 4D* -6.567159009 Ry :4D 004: 4D -6.349043750 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866133 0.000000 14883.120086 14888.986219 :RTO002: 2 39.252294 0.000000 34991.570350 35030.822644 :RTO003: 3 15.200848 0.000000 304.050016 319.250864 :RTO004: 4 321.199874 0.000000 350518.815444 350840.015318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263752 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213017 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264519 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213227 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000191 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0003912 for atom 1 spin 1) 0.0001259 :BIG check (qbig,qrms,qtot) 0.130D-03 0.141D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10598 DISTAN 0.0002040 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004058 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0890 Expected 0.0233 Next 0.0195 All 1.0858 :INFO : Bounds 0.497D-01 0.200D+00 0.512D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 1.089 PRED 0.023 NEXT 0.020 :INFO : DMIXM and Projections 0.497D-01 0.195D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.170D-03 ANGLE= 160.7 DEGREES :DIRB : |BROYD|= 0.607D-03 |PRATT|= 0.862D-03 ANGLE= 163.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.238 0.000 0.000 160.238 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.331 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.238 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.238000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.331000000 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 = 0.55086E+00 :EFG001: EFG = 0.82944 *10**21 V / m**2 V20 TOT/SRF= 0.71832 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41472 0.00000 0.00000 -0.41472 0.00000 0.00000 0.00000 -0.41472 0.00000 0.00000 -0.41472 0.00000 0.00000 0.00000 0.82944 0.00000 0.00000 0.82944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.86009 *10**21 V / m**2 V20 TOT/SRF= -1.61089 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.93005 0.00000 0.00000 0.93005 0.00000 0.00000 0.00000 0.93005 0.00000 0.00000 0.93005 0.00000 0.00000 0.00000 -1.86009 0.00000 0.00000 -1.86009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08039 *10**21 V / m**2 V20 TOT/SRF= 0.93564 -0.09372 V22 TOT/SRF= 0.00000 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 1.08039 0.00000 0.00000 1.08039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52060 *10**21 V / m**2 V20 TOT/SRF= 3.04893 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76030 0.00000 0.00000 -1.76030 0.00000 0.00000 0.00000 -1.76030 0.00000 0.00000 -1.76030 0.00000 0.00000 0.00000 3.52060 0.00000 0.00000 3.52060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.923 0.000 0.000 742.923 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.163 0.000 0.000 886.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653962E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214566E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214566E-02 :DEN : DENSITY INTEGRALS = -19163.455234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474896 -3.3474896 -3.3433859 -3.3433859 -3.3376699 :EIG00006: -3.3367984 -1.9686590 -1.9684166 -1.9678646 -1.9678646 :EIG00011: -1.9678073 -1.9678073 -1.9676642 -1.9676443 -1.9668342 :EIG00016: -1.9667886 -1.7310663 -1.7143989 -0.7939383 -0.6958157 :EIG00021: -0.5448432 -0.5448432 -0.5184739 -0.5097840 -0.5097840 :EIG00026: -0.4254175 -0.2544924 -0.1729362 0.2470251 0.2824450 :EIG00031: 0.2865191 0.3042859 0.3042859 0.3375391 0.3375391 :EIG00036: 0.3430431 0.3923468 0.4130810 0.4130810 0.4140372 :EIG00041: 0.4140372 0.4899450 0.5276136 0.5291660 0.5557309 :EIG00046: 0.5557309 0.5701149 0.6799577 0.7542329 0.7542329 :EIG00051: 0.7581807 0.7836045 0.8344274 0.8349467 0.8365528 :EIG00056: 0.8484467 0.8484467 0.8574139 0.8574139 0.8592558 :EIG00061: 0.8624790 0.8671560 0.8671560 0.8745315 0.8830866 :EIG00066: 0.8830866 0.9005171 0.9363213 0.9634634 0.9932038 :EIG00071: 1.0110176 1.0595096 1.0801238 1.0869743 1.0869743 :EIG00076: 1.1078473 1.1078473 1.1831242 1.2508871 1.2508871 :EIG00081: 1.2674937 1.3574028 1.4378519 1.4617576 1.4617576 :EIG00086: 1.5264576 1.5313579 1.5703311 1.5762567 1.5762567 :EIG00091: 1.6789287 1.6789287 1.6922017 1.7607910 1.8687722 :EIG00096: 1.9084216 1.9084216 1.9482828 1.9675829 1.9675829 :EIG00101: 1.9687487 1.9910458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421851 2.00000000 :BAN00039: 39 0.378314 0.439515 2.00000000 :BAN00040: 40 0.401653 0.441225 2.00000000 :BAN00041: 41 0.414037 0.458162 2.00000000 :BAN00042: 42 0.440468 0.494336 2.00000000 :BAN00043: 43 0.451283 0.527616 2.00000000 :BAN00044: 44 0.460396 0.546784 1.98154402 :BAN00045: 45 0.494327 0.557283 1.93405110 :BAN00046: 46 0.496403 0.557283 1.90542929 :BAN00047: 47 0.514550 0.657699 0.09562914 :BAN00048: 48 0.517792 0.681855 0.08334645 :BAN00049: 49 0.593366 0.754233 0.00000000 :BAN00050: 50 0.593833 0.754233 0.00000000 :BAN00051: 51 0.743758 0.835680 0.00000000 :BAN00052: 52 0.783604 0.837004 0.00000000 :BAN00053: 53 0.822422 0.842369 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1205 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.958554 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806524 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211010 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499077 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503492 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829764248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243274478 Ry :2S 001: 2S -59.166867067 Ry :2PP001: 2P* -50.869139925 Ry :2P 001: 2P -49.951712159 Ry :3S 001: 3S -5.836348879 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.651 0.000 0.000 -582.651 :1S 002: 1S -860.072598940 Ry :2S 002: 2S -108.204979633 Ry :2PP002: 2P* -96.561540341 Ry :2P 002: 2P -93.874255226 Ry :3S 002: 3S -12.961828312 Ry :3PP002: 3P* -9.050787079 Ry :3P 002: 3P -8.681736150 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544941971 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.834 0.000 0.000 -764.834 :1S 004: 1S -2844.675335387 Ry :2S 004: 2S -451.659501143 Ry :2PP004: 2P* -425.873810037 Ry :2P 004: 2P -395.508456939 Ry :3S 004: 3S -95.664293521 Ry :3PP004: 3P* -84.798337068 Ry :3P 004: 3P -78.879848198 Ry :3DD004: 3D* -59.858019295 Ry :3D 004: 3D -58.591859488 Ry :4S 004: 4S -18.370152553 Ry :4PP004: 4P* -14.373342778 Ry :4P 004: 4P -13.115579597 Ry :4DD004: 4D* -6.567160687 Ry :4D 004: 4D -6.349045422 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866130 0.000000 14883.120081 14888.986211 :RTO002: 2 39.252292 0.000000 34991.570298 35030.822591 :RTO003: 3 15.200847 0.000000 304.050015 319.250862 :RTO004: 4 321.199942 0.000000 350518.815476 350840.015418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000736 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0004081 for atom 1 spin 1) 0.0001318 :BIG check (qbig,qrms,qtot) 0.136D-03 0.147D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0002133 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004210 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 1.0416 Expected 0.0195 Next 0.0197 All 1.0378 :INFO : Bounds 0.479D-01 0.200D+00 0.509D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.368 RED 1.042 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.479D-01 0.197D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.173D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.862D-03 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479860 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.272 0.000 0.000 160.272 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.329 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.272 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.329000000 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 = 0.55086E+00 :EFG001: EFG = 0.83016 *10**21 V / m**2 V20 TOT/SRF= 0.71894 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41508 0.00000 0.00000 -0.41508 0.00000 0.00000 0.00000 -0.41508 0.00000 0.00000 -0.41508 0.00000 0.00000 0.00000 0.83016 0.00000 0.00000 0.83016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85921 *10**21 V / m**2 V20 TOT/SRF= -1.61012 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92960 0.00000 0.00000 0.92960 0.00000 0.00000 0.00000 0.92960 0.00000 0.00000 0.92960 0.00000 0.00000 0.00000 -1.85921 0.00000 0.00000 -1.85921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08040 *10**21 V / m**2 V20 TOT/SRF= 0.93566 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 1.08040 0.00000 0.00000 1.08040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52053 *10**21 V / m**2 V20 TOT/SRF= 3.04886 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76026 0.00000 0.00000 -1.76026 0.00000 0.00000 0.00000 -1.76026 0.00000 0.00000 -1.76026 0.00000 0.00000 0.00000 3.52053 0.00000 0.00000 3.52053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.862 0.000 0.000 742.862 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 886.157 0.000 0.000 886.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551933E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653967E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653967E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214568E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214568E-02 :DEN : DENSITY INTEGRALS = -19163.455375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474864 -3.3474864 -3.3433827 -3.3433827 -3.3376703 :EIG00006: -3.3367988 -1.9686585 -1.9684161 -1.9678642 -1.9678642 :EIG00011: -1.9678069 -1.9678069 -1.9676637 -1.9676438 -1.9668339 :EIG00016: -1.9667882 -1.7310661 -1.7143987 -0.7939385 -0.6958162 :EIG00021: -0.5448433 -0.5448433 -0.5184735 -0.5097841 -0.5097841 :EIG00026: -0.4254174 -0.2544921 -0.1729360 0.2470251 0.2824450 :EIG00031: 0.2865185 0.3042855 0.3042855 0.3375393 0.3375393 :EIG00036: 0.3430444 0.3923489 0.4130812 0.4130812 0.4140369 :EIG00041: 0.4140369 0.4899452 0.5276175 0.5291659 0.5557314 :EIG00046: 0.5557314 0.5701173 0.6799576 0.7542330 0.7542330 :EIG00051: 0.7581805 0.7836044 0.8344297 0.8349469 0.8365530 :EIG00056: 0.8484469 0.8484469 0.8574143 0.8574143 0.8592561 :EIG00061: 0.8624795 0.8671565 0.8671565 0.8745318 0.8830868 :EIG00066: 0.8830868 0.9005167 0.9363214 0.9634633 0.9932037 :EIG00071: 1.0110173 1.0595093 1.0801235 1.0869743 1.0869743 :EIG00076: 1.1078473 1.1078473 1.1831241 1.2508869 1.2508869 :EIG00081: 1.2674932 1.3574035 1.4378518 1.4617574 1.4617574 :EIG00086: 1.5264576 1.5313576 1.5703305 1.5762566 1.5762566 :EIG00091: 1.6789283 1.6789283 1.6922028 1.7607909 1.8687723 :EIG00096: 1.9084214 1.9084214 1.9482824 1.9675826 1.9675826 :EIG00101: 1.9687487 1.9910458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421851 2.00000000 :BAN00039: 39 0.378315 0.439515 2.00000000 :BAN00040: 40 0.401652 0.441226 2.00000000 :BAN00041: 41 0.414037 0.458163 2.00000000 :BAN00042: 42 0.440469 0.494336 2.00000000 :BAN00043: 43 0.451283 0.527620 2.00000000 :BAN00044: 44 0.460396 0.546784 1.98154546 :BAN00045: 45 0.494330 0.557284 1.93405151 :BAN00046: 46 0.496404 0.557284 1.90543368 :BAN00047: 47 0.514552 0.657700 0.09562632 :BAN00048: 48 0.517794 0.681855 0.08334302 :BAN00049: 49 0.593368 0.754233 0.00000000 :BAN00050: 50 0.593834 0.754233 0.00000000 :BAN00051: 51 0.743758 0.835681 0.00000000 :BAN00052: 52 0.783604 0.837004 0.00000000 :BAN00053: 53 0.822422 0.842369 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.957405 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827133 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806549 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211011 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503410 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829717275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243273735 Ry :2S 001: 2S -59.166865196 Ry :2PP001: 2P* -50.869138200 Ry :2P 001: 2P -49.951710422 Ry :3S 001: 3S -5.836346776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.616 0.000 0.000 -582.616 :1S 002: 1S -860.072597519 Ry :2S 002: 2S -108.204978684 Ry :2PP002: 2P* -96.561539310 Ry :2P 002: 2P -93.874254206 Ry :3S 002: 3S -12.961827943 Ry :3PP002: 3P* -9.050786699 Ry :3P 002: 3P -8.681735773 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544942793 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.827 0.000 0.000 -764.827 :1S 004: 1S -2844.675335360 Ry :2S 004: 2S -451.659500951 Ry :2PP004: 2P* -425.873809875 Ry :2P 004: 2P -395.508456766 Ry :3S 004: 3S -95.664293136 Ry :3PP004: 3P* -84.798336693 Ry :3P 004: 3P -78.879847814 Ry :3DD004: 3D* -59.858018932 Ry :3D 004: 3D -58.591859122 Ry :4S 004: 4S -18.370152082 Ry :4PP004: 4P* -14.373342310 Ry :4P 004: 4P -13.115579133 Ry :4DD004: 4D* -6.567160233 Ry :4D 004: 4D -6.349044969 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866132 0.000000 14883.120097 14888.986228 :RTO002: 2 39.252272 0.000000 34991.570323 35030.822596 :RTO003: 3 15.200848 0.000000 304.050016 319.250863 :RTO004: 4 321.199914 0.000000 350518.815469 350840.015383 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213018 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :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 = 0.0003929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0003929 for atom 1 spin 1) 0.0001274 :BIG check (qbig,qrms,qtot) 0.131D-03 0.142D-03 0.127D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0002041 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004064 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9612 Expected 0.0197 Next 0.0198 All 0.9651 :INFO : Bounds 0.496D-01 0.200D+00 0.506D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.411 RED 0.961 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.496D-01 0.198D-01 :DIRP : |BROYD|= 0.850D-04 |PRATT|= 0.173D-03 ANGLE= 167.4 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.863D-03 ANGLE= 166.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.246 0.000 0.000 160.246 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 0.000 160.246 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 160.246000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.82960 *10**21 V / m**2 V20 TOT/SRF= 0.71845 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41480 0.00000 0.00000 -0.41480 0.00000 0.00000 0.00000 -0.41480 0.00000 0.00000 -0.41480 0.00000 0.00000 0.00000 0.82960 0.00000 0.00000 0.82960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85969 *10**21 V / m**2 V20 TOT/SRF= -1.61054 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92985 0.00000 0.00000 0.92985 0.00000 0.00000 0.00000 0.92985 0.00000 0.00000 0.92985 0.00000 0.00000 0.00000 -1.85969 0.00000 0.00000 -1.85969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08040 *10**21 V / m**2 V20 TOT/SRF= 0.93565 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 1.08040 0.00000 0.00000 1.08040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52065 *10**21 V / m**2 V20 TOT/SRF= 3.04897 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76032 0.00000 0.00000 -1.76032 0.00000 0.00000 0.00000 -1.76032 0.00000 0.00000 -1.76032 0.00000 0.00000 0.00000 3.52065 0.00000 0.00000 3.52065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.886 0.000 0.000 742.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.183 0.000 0.000 886.183 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3551669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653964E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214565E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214565E-02 :DEN : DENSITY INTEGRALS = -19163.455296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474884 -3.3474884 -3.3433847 -3.3433847 -3.3376701 :EIG00006: -3.3367986 -1.9686587 -1.9684163 -1.9678643 -1.9678643 :EIG00011: -1.9678070 -1.9678070 -1.9676639 -1.9676440 -1.9668340 :EIG00016: -1.9667883 -1.7310662 -1.7143988 -0.7939389 -0.6958167 :EIG00021: -0.5448433 -0.5448433 -0.5184737 -0.5097841 -0.5097841 :EIG00026: -0.4254177 -0.2544922 -0.1729361 0.2470247 0.2824450 :EIG00031: 0.2865183 0.3042852 0.3042852 0.3375391 0.3375391 :EIG00036: 0.3430434 0.3923476 0.4130810 0.4130810 0.4140365 :EIG00041: 0.4140365 0.4899450 0.5276151 0.5291659 0.5557311 :EIG00046: 0.5557311 0.5701158 0.6799575 0.7542329 0.7542329 :EIG00051: 0.7581806 0.7836045 0.8344284 0.8349468 0.8365529 :EIG00056: 0.8484469 0.8484469 0.8574142 0.8574142 0.8592561 :EIG00061: 0.8624794 0.8671564 0.8671564 0.8745317 0.8830868 :EIG00066: 0.8830868 0.9005168 0.9363214 0.9634633 0.9932038 :EIG00071: 1.0110174 1.0595094 1.0801235 1.0869742 1.0869742 :EIG00076: 1.1078472 1.1078472 1.1831240 1.2508869 1.2508869 :EIG00081: 1.2674933 1.3574031 1.4378518 1.4617574 1.4617574 :EIG00086: 1.5264576 1.5313577 1.5703309 1.5762566 1.5762566 :EIG00091: 1.6789283 1.6789283 1.6922022 1.7607909 1.8687722 :EIG00096: 1.9084215 1.9084215 1.9482825 1.9675827 1.9675827 :EIG00101: 1.9687486 1.9910456 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421851 2.00000000 :BAN00039: 39 0.378314 0.439515 2.00000000 :BAN00040: 40 0.401652 0.441226 2.00000000 :BAN00041: 41 0.414036 0.458162 2.00000000 :BAN00042: 42 0.440469 0.494336 2.00000000 :BAN00043: 43 0.451283 0.527618 2.00000000 :BAN00044: 44 0.460396 0.546784 1.98154464 :BAN00045: 45 0.494328 0.557283 1.93405122 :BAN00046: 46 0.496404 0.557283 1.90543113 :BAN00047: 47 0.514551 0.657700 0.09562796 :BAN00048: 48 0.517793 0.681855 0.08334505 :BAN00049: 49 0.593367 0.754233 0.00000000 :BAN00050: 50 0.593834 0.754233 0.00000000 :BAN00051: 51 0.743757 0.835681 0.00000000 :BAN00052: 52 0.783604 0.837004 0.00000000 :BAN00053: 53 0.822422 0.842369 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.958104 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806520 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211007 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503460 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829755312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243274855 Ry :2S 001: 2S -59.166866766 Ry :2PP001: 2P* -50.869139719 Ry :2P 001: 2P -49.951711945 Ry :3S 001: 3S -5.836348131 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.630 0.000 0.000 -582.630 :1S 002: 1S -860.072597869 Ry :2S 002: 2S -108.204978936 Ry :2PP002: 2P* -96.561539580 Ry :2P 002: 2P -93.874254474 Ry :3S 002: 3S -12.961828049 Ry :3PP002: 3P* -9.050786808 Ry :3P 002: 3P -8.681735880 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544943779 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.851 0.000 0.000 -764.851 :1S 004: 1S -2844.675335242 Ry :2S 004: 2S -451.659500866 Ry :2PP004: 2P* -425.873809784 Ry :2P 004: 2P -395.508456677 Ry :3S 004: 3S -95.664293084 Ry :3PP004: 3P* -84.798336639 Ry :3P 004: 3P -78.879847762 Ry :3DD004: 3D* -59.858018876 Ry :3D 004: 3D -58.591859067 Ry :4S 004: 4S -18.370152091 Ry :4PP004: 4P* -14.373342322 Ry :4P 004: 4P -13.115579149 Ry :4DD004: 4D* -6.567160258 Ry :4D 004: 4D -6.349044995 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866131 0.000000 14883.120093 14888.986223 :RTO002: 2 39.252279 0.000000 34991.570307 35030.822586 :RTO003: 3 15.200850 0.000000 304.050016 319.250866 :RTO004: 4 321.199907 0.000000 350518.815495 350840.015402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213030 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0004023 for atom 1 spin 1) 0.0001296 :BIG check (qbig,qrms,qtot) 0.134D-03 0.145D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0002092 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004152 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 1.0231 Expected 0.0198 Next 0.0202 All 1.0217 :INFO : Bounds 0.486D-01 0.200D+00 0.495D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.455 RED 1.023 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.486D-01 0.202D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.175D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.499D-03 |PRATT|= 0.863D-03 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.256 0.000 0.000 160.256 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 0.000 160.256 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 160.256000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.83046 *10**21 V / m**2 V20 TOT/SRF= 0.71920 -0.03474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41523 0.00000 0.00000 -0.41523 0.00000 0.00000 0.00000 -0.41523 0.00000 0.00000 -0.41523 0.00000 0.00000 0.00000 0.83046 0.00000 0.00000 0.83046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85910 *10**21 V / m**2 V20 TOT/SRF= -1.61003 -0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92955 0.00000 0.00000 0.92955 0.00000 0.00000 0.00000 0.92955 0.00000 0.00000 0.92955 0.00000 0.00000 0.00000 -1.85910 0.00000 0.00000 -1.85910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08041 *10**21 V / m**2 V20 TOT/SRF= 0.93566 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 -0.54020 0.00000 0.00000 -0.54020 0.00000 0.00000 0.00000 1.08041 0.00000 0.00000 1.08041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52047 *10**21 V / m**2 V20 TOT/SRF= 3.04881 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76023 0.00000 0.00000 -1.76023 0.00000 0.00000 0.00000 -1.76023 0.00000 0.00000 -1.76023 0.00000 0.00000 0.00000 3.52047 0.00000 0.00000 3.52047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.850 0.000 0.000 742.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.151 0.000 0.000 886.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552044E-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 0.4214570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214570E-02 :DEN : DENSITY INTEGRALS = -19163.455375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05150 -0.29110 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474853 -3.3474853 -3.3433816 -3.3433816 -3.3376704 :EIG00006: -3.3367989 -1.9686579 -1.9684155 -1.9678637 -1.9678637 :EIG00011: -1.9678064 -1.9678064 -1.9676632 -1.9676433 -1.9668334 :EIG00016: -1.9667877 -1.7310665 -1.7143991 -0.7939388 -0.6958165 :EIG00021: -0.5448437 -0.5448437 -0.5184738 -0.5097844 -0.5097844 :EIG00026: -0.4254177 -0.2544917 -0.1729357 0.2470251 0.2824453 :EIG00031: 0.2865182 0.3042852 0.3042852 0.3375396 0.3375396 :EIG00036: 0.3430449 0.3923498 0.4130815 0.4130815 0.4140366 :EIG00041: 0.4140366 0.4899454 0.5276188 0.5291661 0.5557318 :EIG00046: 0.5557318 0.5701183 0.6799577 0.7542332 0.7542332 :EIG00051: 0.7581803 0.7836041 0.8344305 0.8349464 0.8365531 :EIG00056: 0.8484464 0.8484464 0.8574138 0.8574138 0.8592556 :EIG00061: 0.8624792 0.8671560 0.8671560 0.8745314 0.8830863 :EIG00066: 0.8830863 0.9005164 0.9363211 0.9634631 0.9932034 :EIG00071: 1.0110170 1.0595094 1.0801234 1.0869744 1.0869744 :EIG00076: 1.1078472 1.1078472 1.1831240 1.2508869 1.2508869 :EIG00081: 1.2674931 1.3574038 1.4378520 1.4617575 1.4617575 :EIG00086: 1.5264579 1.5313575 1.5703307 1.5762567 1.5762567 :EIG00091: 1.6789282 1.6789282 1.6922033 1.7607909 1.8687724 :EIG00096: 1.9084215 1.9084215 1.9482822 1.9675826 1.9675826 :EIG00101: 1.9687487 1.9910457 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421851 2.00000000 :BAN00039: 39 0.378315 0.439516 2.00000000 :BAN00040: 40 0.401652 0.441226 2.00000000 :BAN00041: 41 0.414037 0.458164 2.00000000 :BAN00042: 42 0.440470 0.494336 2.00000000 :BAN00043: 43 0.451284 0.527621 2.00000000 :BAN00044: 44 0.460396 0.546784 1.98154593 :BAN00045: 45 0.494331 0.557284 1.93405153 :BAN00046: 46 0.496405 0.557284 1.90543503 :BAN00047: 47 0.514553 0.657700 0.09562551 :BAN00048: 48 0.517794 0.681855 0.08334200 :BAN00049: 49 0.593368 0.754233 0.00000000 :BAN00050: 50 0.593835 0.754233 0.00000000 :BAN00051: 51 0.743758 0.835680 0.00000000 :BAN00052: 52 0.783604 0.837004 0.00000000 :BAN00053: 53 0.822422 0.842369 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3808 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.957058 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5399 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806573 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 4.4963 0.0451 0.0128 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211008 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499077 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503389 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829694835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243272836 Ry :2S 001: 2S -59.166864322 Ry :2PP001: 2P* -50.869137320 Ry :2P 001: 2P -49.951709543 Ry :3S 001: 3S -5.836346047 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.609 0.000 0.000 -582.609 :1S 002: 1S -860.072596924 Ry :2S 002: 2S -108.204978055 Ry :2PP002: 2P* -96.561538686 Ry :2P 002: 2P -93.874253581 Ry :3S 002: 3S -12.961827382 Ry :3PP002: 3P* -9.050786142 Ry :3P 002: 3P -8.681735219 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544943069 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.820 0.000 0.000 -764.820 :1S 004: 1S -2844.675336087 Ry :2S 004: 2S -451.659501682 Ry :2PP004: 2P* -425.873810605 Ry :2P 004: 2P -395.508457496 Ry :3S 004: 3S -95.664293866 Ry :3PP004: 3P* -84.798337423 Ry :3P 004: 3P -78.879848543 Ry :3DD004: 3D* -59.858019663 Ry :3D 004: 3D -58.591859853 Ry :4S 004: 4S -18.370152719 Ry :4PP004: 4P* -14.373342941 Ry :4P 004: 4P -13.115579754 Ry :4DD004: 4D* -6.567160834 Ry :4D 004: 4D -6.349045567 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866130 0.000000 14883.120097 14888.986227 :RTO002: 2 39.252265 0.000000 34991.570328 35030.822593 :RTO003: 3 15.200848 0.000000 304.050015 319.250863 :RTO004: 4 321.199929 0.000000 350518.815452 350840.015382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213021 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000189 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0003898 for atom 1 spin 1) 0.0001266 :BIG check (qbig,qrms,qtot) 0.130D-03 0.141D-03 0.127D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10599 DISTAN 0.0002024 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0004025 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.9686 Expected 0.0202 Next 0.0229 All 0.9695 :INFO : Bounds 0.501D-01 0.200D+00 0.436D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.501 RED 0.969 PRED 0.020 NEXT 0.023 :INFO : DMIXM and Projections 0.501D-01 0.229D-01 :DIRP : |BROYD|= 0.270D-03 |PRATT|= 0.177D-03 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.863D-03 ANGLE= 13.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264543 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.241 0.000 0.000 160.241 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.331 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.241 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.241000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.331000000 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 = 0.55086E+00 :EFG001: EFG = 0.83268 *10**21 V / m**2 V20 TOT/SRF= 0.72112 -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 -0.41634 0.00000 0.00000 -0.41634 0.00000 0.00000 0.00000 -0.41634 0.00000 0.00000 -0.41634 0.00000 0.00000 0.00000 0.83268 0.00000 0.00000 0.83268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.85788 *10**21 V / m**2 V20 TOT/SRF= -1.60897 -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 0.92894 0.00000 0.00000 0.92894 0.00000 0.00000 0.00000 0.92894 0.00000 0.00000 0.92894 0.00000 0.00000 0.00000 -1.85788 0.00000 0.00000 -1.85788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08045 *10**21 V / m**2 V20 TOT/SRF= 0.93569 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54022 0.00000 0.00000 -0.54022 0.00000 0.00000 0.00000 -0.54022 0.00000 0.00000 -0.54022 0.00000 0.00000 0.00000 1.08045 0.00000 0.00000 1.08045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90223E-01 :EFG004: EFG = 3.52005 *10**21 V / m**2 V20 TOT/SRF= 3.04845 0.01231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76003 0.00000 0.00000 -1.76003 0.00000 0.00000 0.00000 -1.76003 0.00000 0.00000 -1.76003 0.00000 0.00000 0.00000 3.52005 0.00000 0.00000 3.52005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.764 0.000 0.000 742.764 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 886.053 0.000 0.000 886.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4005347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3552971E-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 0.4214579E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214579E-02 :DEN : DENSITY INTEGRALS = -19163.455593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05149 -0.29109 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96935 -0.63483 v5,v5c,v5x 0.33452 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474781 -3.3474781 -3.3433744 -3.3433744 -3.3376719 :EIG00006: -3.3368004 -1.9686572 -1.9684148 -1.9678631 -1.9678631 :EIG00011: -1.9678058 -1.9678058 -1.9676625 -1.9676425 -1.9668329 :EIG00016: -1.9667873 -1.7310666 -1.7143993 -0.7939383 -0.6958158 :EIG00021: -0.5448439 -0.5448439 -0.5184737 -0.5097847 -0.5097847 :EIG00026: -0.4254173 -0.2544908 -0.1729352 0.2470263 0.2824457 :EIG00031: 0.2865185 0.3042857 0.3042857 0.3375403 0.3375403 :EIG00036: 0.3430485 0.3923548 0.4130823 0.4130823 0.4140374 :EIG00041: 0.4140374 0.4899454 0.5276277 0.5291659 0.5557330 :EIG00046: 0.5557330 0.5701242 0.6799580 0.7542336 0.7542336 :EIG00051: 0.7581799 0.7836035 0.8344355 0.8349460 0.8365535 :EIG00056: 0.8484459 0.8484459 0.8574135 0.8574135 0.8592551 :EIG00061: 0.8624792 0.8671556 0.8671556 0.8745311 0.8830859 :EIG00066: 0.8830859 0.9005160 0.9363208 0.9634629 0.9932029 :EIG00071: 1.0110165 1.0595095 1.0801231 1.0869748 1.0869748 :EIG00076: 1.1078475 1.1078475 1.1831242 1.2508871 1.2508871 :EIG00081: 1.2674927 1.3574055 1.4378521 1.4617578 1.4617578 :EIG00086: 1.5264584 1.5313573 1.5703301 1.5762571 1.5762571 :EIG00091: 1.6789281 1.6789281 1.6922056 1.7607910 1.8687730 :EIG00096: 1.9084216 1.9084216 1.9482817 1.9675826 1.9675826 :EIG00101: 1.9687490 1.9910461 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369598 0.421852 2.00000000 :BAN00039: 39 0.378317 0.439517 2.00000000 :BAN00040: 40 0.401653 0.441228 2.00000000 :BAN00041: 41 0.414037 0.458168 2.00000000 :BAN00042: 42 0.440472 0.494336 2.00000000 :BAN00043: 43 0.451285 0.527630 2.00000000 :BAN00044: 44 0.460397 0.546784 1.98155038 :BAN00045: 45 0.494337 0.557285 1.93405470 :BAN00046: 46 0.496408 0.557285 1.90544848 :BAN00047: 47 0.514558 0.657702 0.09562049 :BAN00048: 48 0.517798 0.681856 0.08333485 :BAN00049: 49 0.593372 0.754234 0.00000000 :BAN00050: 50 0.593838 0.754234 0.00000000 :BAN00051: 51 0.743758 0.835680 0.00000000 :BAN00052: 52 0.783604 0.837003 0.00000000 :BAN00053: 53 0.822422 0.842368 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04040 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1928 0.0261 2.1185 4.3054 0.0000 1.2989 1.2756 1.1686 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1204 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.954296 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603410.0174 0.0102 0.5400 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5905 0.3956 0.0566 0.4679 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.806710 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211013 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 5.0453 0.3840 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.503225 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.829571191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243267257 Ry :2S 001: 2S -59.166858293 Ry :2PP001: 2P* -50.869131318 Ry :2P 001: 2P -49.951703539 Ry :3S 001: 3S -5.836341568 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.554 0.000 0.000 -582.554 :1S 002: 1S -860.072596198 Ry :2S 002: 2S -108.204977247 Ry :2PP002: 2P* -96.561537882 Ry :2P 002: 2P -93.874252777 Ry :3S 002: 3S -12.961826759 Ry :3PP002: 3P* -9.050785522 Ry :3P 002: 3P -8.681734603 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940990 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.728 0.000 0.000 -764.728 :1S 004: 1S -2844.675336836 Ry :2S 004: 2S -451.659502465 Ry :2PP004: 2P* -425.873811376 Ry :2P 004: 2P -395.508458271 Ry :3S 004: 3S -95.664294750 Ry :3PP004: 3P* -84.798338304 Ry :3P 004: 3P -78.879849424 Ry :3DD004: 3D* -59.858020535 Ry :3D 004: 3D -58.591860725 Ry :4S 004: 4S -18.370153436 Ry :4PP004: 4P* -14.373343640 Ry :4P 004: 4P -13.115580433 Ry :4DD004: 4D* -6.567161461 Ry :4D 004: 4D -6.349046186 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866129 0.000000 14883.120089 14888.986218 :RTO002: 2 39.252248 0.000000 34991.570381 35030.822629 :RTO003: 3 15.200842 0.000000 304.050014 319.250856 :RTO004: 4 321.199969 0.000000 350518.815319 350840.015288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212998 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264543 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000690 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0003626 for atom 1 spin 1) 0.0001195 :BIG check (qbig,qrms,qtot) 0.121D-03 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10601 DISTAN 0.0001863 :CHARG: CLM CHARGE TOTAL 7.36654 DISTAN 0.0003709 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.9210 Expected 0.0229 Next 0.0529 All 0.9213 :INFO : Bounds 0.544D-01 0.200D+00 0.189D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 0.921 PRED 0.023 NEXT 0.053 :INFO : DMIXM and Projections 0.544D-01 0.529D-01 :DIRP : |BROYD|= 0.339D-02 |PRATT|= 0.182D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.146D-01 |PRATT|= 0.865D-03 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213347 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479851 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.210 0.000 0.000 160.210 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.210 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.325000000 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 = 0.55086E+00 :EFG001: EFG = 0.85842 *10**21 V / m**2 V20 TOT/SRF= 0.74341 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42921 0.00000 0.00000 -0.42921 0.00000 0.00000 0.00000 -0.42921 0.00000 0.00000 -0.42921 0.00000 0.00000 0.00000 0.85842 0.00000 0.00000 0.85842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84151 *10**21 V / m**2 V20 TOT/SRF= -1.59480 -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 0.92076 0.00000 0.00000 0.92076 0.00000 0.00000 0.00000 0.92076 0.00000 0.00000 0.92076 0.00000 0.00000 0.00000 -1.84151 0.00000 0.00000 -1.84151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08085 *10**21 V / m**2 V20 TOT/SRF= 0.93604 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 1.08085 0.00000 0.00000 1.08085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90221E-01 :EFG004: EFG = 3.51484 *10**21 V / m**2 V20 TOT/SRF= 3.04394 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75742 0.00000 0.00000 -1.75742 0.00000 0.00000 0.00000 -1.75742 0.00000 0.00000 -1.75742 0.00000 0.00000 0.00000 3.51484 0.00000 0.00000 3.51484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.655 0.000 0.000 741.655 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 885.212 0.000 0.000 885.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654086E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654086E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214686E-02 :DEN : DENSITY INTEGRALS = -19163.458410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05141 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473881 -3.3473881 -3.3432841 -3.3432841 -3.3376810 :EIG00006: -3.3368096 -1.9686407 -1.9683983 -1.9678495 -1.9678495 :EIG00011: -1.9677922 -1.9677922 -1.9676463 -1.9676264 -1.9668204 :EIG00016: -1.9667747 -1.7310710 -1.7144035 -0.7939410 -0.6958193 :EIG00021: -0.5448504 -0.5448504 -0.5184738 -0.5097912 -0.5097912 :EIG00026: -0.4254175 -0.2544760 -0.1729254 0.2470348 0.2824533 :EIG00031: 0.2865114 0.3042822 0.3042822 0.3375525 0.3375525 :EIG00036: 0.3430908 0.3924188 0.4130961 0.4130961 0.4140367 :EIG00041: 0.4140367 0.4899537 0.5277375 0.5291697 0.5557528 :EIG00046: 0.5557528 0.5701982 0.6799617 0.7542416 0.7542416 :EIG00051: 0.7581749 0.7835961 0.8344982 0.8349388 0.8365591 :EIG00056: 0.8484376 0.8484376 0.8574082 0.8574082 0.8592479 :EIG00061: 0.8624790 0.8671507 0.8671507 0.8745261 0.8830781 :EIG00066: 0.8830781 0.9005069 0.9363164 0.9634582 0.9931956 :EIG00071: 1.0110066 1.0595106 1.0801180 1.0869793 1.0869793 :EIG00076: 1.1078489 1.1078489 1.1831242 1.2508881 1.2508881 :EIG00081: 1.2674859 1.3574266 1.4378553 1.4617602 1.4617602 :EIG00086: 1.5264676 1.5313535 1.5703255 1.5762613 1.5762613 :EIG00091: 1.6789238 1.6789238 1.6922358 1.7607926 1.8687797 :EIG00096: 1.9084233 1.9084233 1.9482743 1.9675809 1.9675809 :EIG00101: 1.9687509 1.9910487 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369625 0.421852 2.00000000 :BAN00039: 39 0.378341 0.439538 2.00000000 :BAN00040: 40 0.401652 0.441250 2.00000000 :BAN00041: 41 0.414037 0.458216 2.00000000 :BAN00042: 42 0.440501 0.494345 2.00000000 :BAN00043: 43 0.451300 0.527740 2.00000000 :BAN00044: 44 0.460408 0.546787 1.98158836 :BAN00045: 45 0.494414 0.557305 1.93406311 :BAN00046: 46 0.496443 0.557305 1.90556243 :BAN00047: 47 0.514627 0.657724 0.09554480 :BAN00048: 48 0.517843 0.681866 0.08324129 :BAN00049: 49 0.593417 0.754242 0.00000000 :BAN00050: 50 0.593884 0.754242 0.00000000 :BAN00051: 51 0.743765 0.835674 0.00000000 :BAN00052: 52 0.783596 0.836995 0.00000000 :BAN00053: 53 0.822416 0.842361 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3054 0.0000 1.2990 1.2751 1.1684 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1201 0.4813 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.923018 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5400 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5906 0.3957 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.808360 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3527 0.0038 0.3375 :VZZ003: EFG INSIDE SPHERE 3 = 1.211014 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499112 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3361 0.2738 0.3278 0.3642 0.3260 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.501231 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.827974360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1387081955 = 26.1705631203 sum_i Sigma_oo(i)*n(i)/2= 81.8987243846 *n/2= 81.9111774045 :EORB -0.701540095658 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243206547 Ry :2S 001: 2S -59.166786661 Ry :2PP001: 2P* -50.869060788 Ry :2P 001: 2P -49.951632920 Ry :3S 001: 3S -5.836282154 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.875 0.000 0.000 -581.875 :1S 002: 1S -860.072577458 Ry :2S 002: 2S -108.204959116 Ry :2PP002: 2P* -96.561519571 Ry :2P 002: 2P -93.874234488 Ry :3S 002: 3S -12.961812020 Ry :3PP002: 3P* -9.050770801 Ry :3P 002: 3P -8.681719948 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544937510 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.924 0.000 0.000 -763.924 :1S 004: 1S -2844.675347872 Ry :2S 004: 2S -451.659513361 Ry :2PP004: 2P* -425.873822240 Ry :2P 004: 2P -395.508469144 Ry :3S 004: 3S -95.664306101 Ry :3PP004: 3P* -84.798349649 Ry :3P 004: 3P -78.879860756 Ry :3DD004: 3D* -59.858031826 Ry :3D 004: 3D -58.591872018 Ry :4S 004: 4S -18.370162823 Ry :4PP004: 4P* -14.373352857 Ry :4P 004: 4P -13.115589446 Ry :4DD004: 4D* -6.567169976 Ry :4D 004: 4D -6.349054628 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866098 0.000000 14883.120058 14888.986156 :RTO002: 2 39.251913 0.000000 34991.570898 35030.822811 :RTO003: 3 15.200817 0.000000 304.050006 319.250823 :RTO004: 4 321.200268 0.000000 350518.814087 350840.014355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4167229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213005 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213347 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000331 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000328 :DIS : CHARGE DISTANCE ( 0.0000331 for atom 3 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.110D-04 0.196D-04 0.263D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10620 DISTAN 0.0000174 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0000144 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.0714 Expected 0.0529 Next 0.9866 All 0.0423 :INFO : Bounds 0.109D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 0.071 PRED 0.053 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.295D-04 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.679D-04 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.780 0.000 0.000 159.780 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.288 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.780 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.780000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.288000000 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 = 0.55086E+00 :EFG001: EFG = 0.85915 *10**21 V / m**2 V20 TOT/SRF= 0.74404 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42957 0.00000 0.00000 -0.42957 0.00000 0.00000 0.00000 -0.42957 0.00000 0.00000 -0.42957 0.00000 0.00000 0.00000 0.85915 0.00000 0.00000 0.85915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84151 *10**21 V / m**2 V20 TOT/SRF= -1.59479 -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 0.92075 0.00000 0.00000 0.92075 0.00000 0.00000 0.00000 0.92075 0.00000 0.00000 0.92075 0.00000 0.00000 0.00000 -1.84151 0.00000 0.00000 -1.84151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08088 *10**21 V / m**2 V20 TOT/SRF= 0.93607 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 1.08088 0.00000 0.00000 1.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90221E-01 :EFG004: EFG = 3.51453 *10**21 V / m**2 V20 TOT/SRF= 3.04367 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75726 0.00000 0.00000 -1.75726 0.00000 0.00000 0.00000 -1.75726 0.00000 0.00000 -1.75726 0.00000 0.00000 0.00000 3.51453 0.00000 0.00000 3.51453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.629 0.000 0.000 741.629 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 885.287 0.000 0.000 885.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563728E-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 0.4214686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214686E-02 :DEN : DENSITY INTEGRALS = -19163.458717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05141 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473864 -3.3473864 -3.3432825 -3.3432825 -3.3376800 :EIG00006: -3.3368085 -1.9686418 -1.9683994 -1.9678505 -1.9678505 :EIG00011: -1.9677932 -1.9677932 -1.9676474 -1.9676275 -1.9668215 :EIG00016: -1.9667758 -1.7310696 -1.7144020 -0.7939437 -0.6958237 :EIG00021: -0.5448496 -0.5448496 -0.5184726 -0.5097902 -0.5097902 :EIG00026: -0.4254178 -0.2544756 -0.1729251 0.2470331 0.2824538 :EIG00031: 0.2865082 0.3042794 0.3042794 0.3375530 0.3375530 :EIG00036: 0.3430907 0.3924204 0.4130967 0.4130967 0.4140335 :EIG00041: 0.4140335 0.4899549 0.5277391 0.5291705 0.5557539 :EIG00046: 0.5557539 0.5702000 0.6799614 0.7542421 0.7542421 :EIG00051: 0.7581759 0.7835975 0.8344991 0.8349407 0.8365595 :EIG00056: 0.8484399 0.8484399 0.8574106 0.8574106 0.8592504 :EIG00061: 0.8624813 0.8671533 0.8671533 0.8745283 0.8830805 :EIG00066: 0.8830805 0.9005075 0.9363183 0.9634587 0.9931967 :EIG00071: 1.0110071 1.0595112 1.0801173 1.0869797 1.0869797 :EIG00076: 1.1078493 1.1078493 1.1831237 1.2508880 1.2508880 :EIG00081: 1.2674856 1.3574269 1.4378554 1.4617606 1.4617606 :EIG00086: 1.5264685 1.5313537 1.5703261 1.5762618 1.5762618 :EIG00091: 1.6789231 1.6789231 1.6922363 1.7607932 1.8687797 :EIG00096: 1.9084239 1.9084239 1.9482746 1.9675807 1.9675807 :EIG00101: 1.9687509 1.9910490 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369625 0.421849 2.00000000 :BAN00039: 39 0.378340 0.439539 2.00000000 :BAN00040: 40 0.401649 0.441251 2.00000000 :BAN00041: 41 0.414033 0.458217 2.00000000 :BAN00042: 42 0.440502 0.494346 2.00000000 :BAN00043: 43 0.451301 0.527742 2.00000000 :BAN00044: 44 0.460407 0.546788 1.98158868 :BAN00045: 45 0.494415 0.557306 1.93406220 :BAN00046: 46 0.496445 0.557306 1.90556361 :BAN00047: 47 0.514628 0.657724 0.09554425 :BAN00048: 48 0.517844 0.681866 0.08324127 :BAN00049: 49 0.593419 0.754242 0.00000000 :BAN00050: 50 0.593885 0.754242 0.00000000 :BAN00051: 51 0.743765 0.835676 0.00000000 :BAN00052: 52 0.783597 0.836997 0.00000000 :BAN00053: 53 0.822418 0.842363 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917036 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836090 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,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 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211122 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499187 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502574 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827632714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243205763 Ry :2S 001: 2S -59.166785352 Ry :2PP001: 2P* -50.869059530 Ry :2P 001: 2P -49.951631658 Ry :3S 001: 3S -5.836280692 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.857 0.000 0.000 -581.857 :1S 002: 1S -860.072580985 Ry :2S 002: 2S -108.204961990 Ry :2PP002: 2P* -96.561522577 Ry :2P 002: 2P -93.874237477 Ry :3S 002: 3S -12.961813152 Ry :3PP002: 3P* -9.050771931 Ry :3P 002: 3P -8.681721049 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544946396 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.992 0.000 0.000 -763.992 :1S 004: 1S -2844.675342111 Ry :2S 004: 2S -451.659507904 Ry :2PP004: 2P* -425.873816720 Ry :2P 004: 2P -395.508463646 Ry :3S 004: 3S -95.664301249 Ry :3PP004: 3P* -84.798344765 Ry :3P 004: 3P -78.879855911 Ry :3DD004: 3D* -59.858026888 Ry :3D 004: 3D -58.591867092 Ry :4S 004: 4S -18.370159134 Ry :4PP004: 4P* -14.373349226 Ry :4P 004: 4P -13.115585893 Ry :4DD004: 4D* -6.567166591 Ry :4D 004: 4D -6.349051270 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865653 0.000000 14883.119995 14888.985648 :RTO002: 2 39.250063 0.000000 34991.570837 35030.820900 :RTO003: 3 15.200847 0.000000 304.050011 319.250857 :RTO004: 4 321.200905 0.000000 350518.814105 350840.015010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213338 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0004000 for atom 1 spin 1) 0.0001593 :BIG check (qbig,qrms,qtot) 0.133D-03 0.153D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10621 DISTAN 0.0002565 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004681 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 25.2310 Expected 0.9866 Next 0.0306 All 29.9839 :INFO : Bounds 0.507D-01 0.200D+00 0.327D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 25.231 PRED 0.987 NEXT 0.031 :INFO : DMIXM and Projections 0.507D-01 0.306D-01 :DIRP : |BROYD|= 0.658D-04 |PRATT|= 0.216D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.336D-03 |PRATT|= 0.102D-02 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.772 0.000 0.000 159.772 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.295 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.772 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.295000000 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 = 0.55086E+00 :EFG001: EFG = 0.85784 *10**21 V / m**2 V20 TOT/SRF= 0.74291 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42892 0.00000 0.00000 -0.42892 0.00000 0.00000 0.00000 -0.42892 0.00000 0.00000 -0.42892 0.00000 0.00000 0.00000 0.85784 0.00000 0.00000 0.85784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84211 *10**21 V / m**2 V20 TOT/SRF= -1.59532 -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 0.92106 0.00000 0.00000 0.92106 0.00000 0.00000 0.00000 0.92106 0.00000 0.00000 0.92106 0.00000 0.00000 0.00000 -1.84211 0.00000 0.00000 -1.84211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08087 *10**21 V / m**2 V20 TOT/SRF= 0.93606 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 1.08087 0.00000 0.00000 1.08087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90222E-01 :EFG004: EFG = 3.51516 *10**21 V / m**2 V20 TOT/SRF= 3.04422 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75758 0.00000 0.00000 -1.75758 0.00000 0.00000 0.00000 -1.75758 0.00000 0.00000 -1.75758 0.00000 0.00000 0.00000 3.51516 0.00000 0.00000 3.51516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.641 0.000 0.000 741.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.256 0.000 0.000 885.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563560E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654083E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214679E-02 :DEN : DENSITY INTEGRALS = -19163.458580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19852 -0.83429 v5,v5c,v5x -1.05142 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473896 -3.3473896 -3.3432857 -3.3432857 -3.3376814 :EIG00006: -3.3368099 -1.9686444 -1.9684020 -1.9678529 -1.9678529 :EIG00011: -1.9677956 -1.9677956 -1.9676500 -1.9676300 -1.9668238 :EIG00016: -1.9667781 -1.7310688 -1.7144013 -0.7939411 -0.6958201 :EIG00021: -0.5448486 -0.5448486 -0.5184720 -0.5097893 -0.5097893 :EIG00026: -0.4254166 -0.2544774 -0.1729270 0.2470342 0.2824523 :EIG00031: 0.2865110 0.3042820 0.3042820 0.3375515 0.3375515 :EIG00036: 0.3430896 0.3924174 0.4130949 0.4130949 0.4140362 :EIG00041: 0.4140362 0.4899529 0.5277354 0.5291689 0.5557519 :EIG00046: 0.5557519 0.5701970 0.6799611 0.7542407 0.7542407 :EIG00051: 0.7581757 0.7835976 0.8344969 0.8349417 0.8365589 :EIG00056: 0.8484406 0.8484406 0.8574112 0.8574112 0.8592509 :EIG00061: 0.8624814 0.8671539 0.8671539 0.8745290 0.8830813 :EIG00066: 0.8830813 0.9005082 0.9363186 0.9634593 0.9931968 :EIG00071: 1.0110080 1.0595106 1.0801179 1.0869793 1.0869793 :EIG00076: 1.1078495 1.1078495 1.1831241 1.2508879 1.2508879 :EIG00081: 1.2674860 1.3574262 1.4378545 1.4617602 1.4617602 :EIG00086: 1.5264668 1.5313537 1.5703247 1.5762611 1.5762611 :EIG00091: 1.6789237 1.6789237 1.6922348 1.7607925 1.8687793 :EIG00096: 1.9084232 1.9084232 1.9482746 1.9675805 1.9675805 :EIG00101: 1.9687510 1.9910492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369624 0.421851 2.00000000 :BAN00039: 39 0.378340 0.439537 2.00000000 :BAN00040: 40 0.401652 0.441249 2.00000000 :BAN00041: 41 0.414036 0.458215 2.00000000 :BAN00042: 42 0.440500 0.494344 2.00000000 :BAN00043: 43 0.451300 0.527738 2.00000000 :BAN00044: 44 0.460407 0.546786 1.98158797 :BAN00045: 45 0.494412 0.557304 1.93406259 :BAN00046: 46 0.496442 0.557304 1.90556132 :BAN00047: 47 0.514626 0.657723 0.09554558 :BAN00048: 48 0.517841 0.681865 0.08324255 :BAN00049: 49 0.593416 0.754241 0.00000000 :BAN00050: 50 0.593883 0.754241 0.00000000 :BAN00051: 51 0.743764 0.835677 0.00000000 :BAN00052: 52 0.783598 0.836998 0.00000000 :BAN00053: 53 0.822419 0.842364 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917580 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.835982 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211139 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 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502619 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827711171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243206507 Ry :2S 001: 2S -59.166787104 Ry :2PP001: 2P* -50.869061166 Ry :2P 001: 2P -49.951633304 Ry :3S 001: 3S -5.836283297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.864 0.000 0.000 -581.864 :1S 002: 1S -860.072581918 Ry :2S 002: 2S -108.204963523 Ry :2PP002: 2P* -96.561523997 Ry :2P 002: 2P -93.874238911 Ry :3S 002: 3S -12.961815683 Ry :3PP002: 3P* -9.050774443 Ry :3P 002: 3P -8.681723568 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940733 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.966 0.000 0.000 -763.966 :1S 004: 1S -2844.675342565 Ry :2S 004: 2S -451.659508096 Ry :2PP004: 2P* -425.873816965 Ry :2P 004: 2P -395.508463872 Ry :3S 004: 3S -95.664301020 Ry :3PP004: 3P* -84.798344556 Ry :3P 004: 3P -78.879855681 Ry :3DD004: 3D* -59.858026713 Ry :3D 004: 3D -58.591866910 Ry :4S 004: 4S -18.370158544 Ry :4PP004: 4P* -14.373348631 Ry :4P 004: 4P -13.115585288 Ry :4DD004: 4D* -6.567165970 Ry :4D 004: 4D -6.349050645 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865662 0.000000 14883.120015 14888.985677 :RTO002: 2 39.250094 0.000000 34991.570891 35030.820985 :RTO003: 3 15.200836 0.000000 304.050009 319.250845 :RTO004: 4 321.200920 0.000000 350518.814097 350840.015017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213255 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0003904 for atom 1 spin 1) 0.0001578 :BIG check (qbig,qrms,qtot) 0.130D-03 0.150D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10618 DISTAN 0.0002543 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004606 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9876 Expected 0.0306 Next 0.0245 All 0.9842 :INFO : Bounds 0.515D-01 0.200D+00 0.408D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.988 PRED 0.031 NEXT 0.024 :INFO : DMIXM and Projections 0.515D-01 0.245D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.217D-03 ANGLE= 110.1 DEGREES :DIRB : |BROYD|= 0.640D-03 |PRATT|= 0.102D-02 ANGLE= 152.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213245 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474629 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.777 0.000 0.000 159.777 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 0.000 159.777 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 159.777000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.86106 *10**21 V / m**2 V20 TOT/SRF= 0.74570 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43053 0.00000 0.00000 -0.43053 0.00000 0.00000 0.00000 -0.43053 0.00000 0.00000 -0.43053 0.00000 0.00000 0.00000 0.86106 0.00000 0.00000 0.86106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84071 *10**21 V / m**2 V20 TOT/SRF= -1.59411 -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 0.92036 0.00000 0.00000 0.92036 0.00000 0.00000 0.00000 0.92036 0.00000 0.00000 0.92036 0.00000 0.00000 0.00000 -1.84071 0.00000 0.00000 -1.84071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08087 *10**21 V / m**2 V20 TOT/SRF= 0.93606 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 -0.54043 0.00000 0.00000 -0.54043 0.00000 0.00000 0.00000 1.08087 0.00000 0.00000 1.08087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.51321 *10**21 V / m**2 V20 TOT/SRF= 3.04253 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75661 0.00000 0.00000 -1.75661 0.00000 0.00000 0.00000 -1.75661 0.00000 0.00000 -1.75661 0.00000 0.00000 0.00000 3.51321 0.00000 0.00000 3.51321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.676 0.000 0.000 741.676 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 885.352 0.000 0.000 885.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563662E-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 0.4214701E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214701E-02 :DEN : DENSITY INTEGRALS = -19163.458795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29100 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63484 v5,v5c,v5x 0.33451 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473847 -3.3473847 -3.3432807 -3.3432807 -3.3376778 :EIG00006: -3.3368063 -1.9686363 -1.9683939 -1.9678454 -1.9678454 :EIG00011: -1.9677881 -1.9677881 -1.9676420 -1.9676220 -1.9668164 :EIG00016: -1.9667707 -1.7310713 -1.7144036 -0.7939479 -0.6958292 :EIG00021: -0.5448514 -0.5448514 -0.5184739 -0.5097917 -0.5097917 :EIG00026: -0.4254198 -0.2544725 -0.1729216 0.2470313 0.2824564 :EIG00031: 0.2865040 0.3042755 0.3042755 0.3375553 0.3375553 :EIG00036: 0.3430913 0.3924228 0.4130997 0.4130997 0.4140293 :EIG00041: 0.4140293 0.4899581 0.5277413 0.5291732 0.5557564 :EIG00046: 0.5557564 0.5702020 0.6799621 0.7542445 0.7542445 :EIG00051: 0.7581762 0.7835972 0.8345007 0.8349384 0.8365604 :EIG00056: 0.8484381 0.8484381 0.8574092 0.8574092 0.8592490 :EIG00061: 0.8624805 0.8671518 0.8671518 0.8745267 0.8830786 :EIG00066: 0.8830786 0.9005065 0.9363175 0.9634577 0.9931966 :EIG00071: 1.0110057 1.0595123 1.0801167 1.0869804 1.0869804 :EIG00076: 1.1078490 1.1078490 1.1831231 1.2508884 1.2508884 :EIG00081: 1.2674855 1.3574274 1.4378572 1.4617614 1.4617614 :EIG00086: 1.5264713 1.5313539 1.5703292 1.5762629 1.5762629 :EIG00091: 1.6789225 1.6789225 1.6922380 1.7607946 1.8687804 :EIG00096: 1.9084252 1.9084252 1.9482749 1.9675812 1.9675812 :EIG00101: 1.9687507 1.9910484 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369627 0.421844 2.00000000 :BAN00039: 39 0.378338 0.439541 2.00000000 :BAN00040: 40 0.401645 0.441254 2.00000000 :BAN00041: 41 0.414029 0.458219 2.00000000 :BAN00042: 42 0.440505 0.494349 2.00000000 :BAN00043: 43 0.451303 0.527744 2.00000000 :BAN00044: 44 0.460408 0.546790 1.98158840 :BAN00045: 45 0.494417 0.557308 1.93406186 :BAN00046: 46 0.496447 0.557308 1.90556306 :BAN00047: 47 0.514631 0.657726 0.09554468 :BAN00048: 48 0.517846 0.681867 0.08324200 :BAN00049: 49 0.593421 0.754245 0.00000000 :BAN00050: 50 0.593887 0.754245 0.00000000 :BAN00051: 51 0.743768 0.835674 0.00000000 :BAN00052: 52 0.783597 0.836995 0.00000000 :BAN00053: 53 0.822417 0.842362 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917191 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836215 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211097 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499187 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502559 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827525273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243208943 Ry :2S 001: 2S -59.166786556 Ry :2PP001: 2P* -50.869060978 Ry :2P 001: 2P -49.951633083 Ry :3S 001: 3S -5.836278901 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.884 0.000 0.000 -581.884 :1S 002: 1S -860.072579078 Ry :2S 002: 2S -108.204958721 Ry :2PP002: 2P* -96.561519566 Ry :2P 002: 2P -93.874234432 Ry :3S 002: 3S -12.961807697 Ry :3PP002: 3P* -9.050766523 Ry :3P 002: 3P -8.681715632 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544954621 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.050 0.000 0.000 -764.050 :1S 004: 1S -2844.675341950 Ry :2S 004: 2S -451.659508314 Ry :2PP004: 2P* -425.873817018 Ry :2P 004: 2P -395.508463984 Ry :3S 004: 3S -95.664302493 Ry :3PP004: 3P* -84.798345967 Ry :3P 004: 3P -78.879857153 Ry :3DD004: 3D* -59.858028026 Ry :3D 004: 3D -58.591868245 Ry :4S 004: 4S -18.370160969 Ry :4PP004: 4P* -14.373351060 Ry :4P 004: 4P -13.115587735 Ry :4DD004: 4D* -6.567168434 Ry :4D 004: 4D -6.349053115 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865640 0.000000 14883.119968 14888.985608 :RTO002: 2 39.250006 0.000000 34991.570689 35030.820695 :RTO003: 3 15.200863 0.000000 304.050013 319.250876 :RTO004: 4 321.200918 0.000000 350518.814189 350840.015107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213459 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213245 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001427 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000863 :DIS : CHARGE DISTANCE ( 0.0003999 for atom 1 spin 1) 0.0001614 :BIG check (qbig,qrms,qtot) 0.133D-03 0.153D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10625 DISTAN 0.0002579 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004750 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0229 Expected 0.0245 Next 0.0222 All 1.0305 :INFO : Bounds 0.500D-01 0.200D+00 0.451D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 1.023 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.500D-01 0.222D-01 :DIRP : |BROYD|= 0.614D-04 |PRATT|= 0.213D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.102D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.792 0.000 0.000 159.792 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.302 0.000 0.000 121.302 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.792 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.302 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.302000000 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 = 0.55086E+00 :EFG001: EFG = 0.85995 *10**21 V / m**2 V20 TOT/SRF= 0.74473 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42997 0.00000 0.00000 -0.42997 0.00000 0.00000 0.00000 -0.42997 0.00000 0.00000 -0.42997 0.00000 0.00000 0.00000 0.85995 0.00000 0.00000 0.85995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84135 *10**21 V / m**2 V20 TOT/SRF= -1.59466 -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 0.92068 0.00000 0.00000 0.92068 0.00000 0.00000 0.00000 0.92068 0.00000 0.00000 0.92068 0.00000 0.00000 0.00000 -1.84135 0.00000 0.00000 -1.84135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08088 *10**21 V / m**2 V20 TOT/SRF= 0.93607 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 -0.54044 0.00000 0.00000 -0.54044 0.00000 0.00000 0.00000 1.08088 0.00000 0.00000 1.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.51395 *10**21 V / m**2 V20 TOT/SRF= 3.04317 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75697 0.00000 0.00000 -1.75697 0.00000 0.00000 0.00000 -1.75697 0.00000 0.00000 -1.75697 0.00000 0.00000 0.00000 3.51395 0.00000 0.00000 3.51395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.640 0.000 0.000 741.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.376 0.000 0.000 885.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563579E-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 0.4214688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214688E-02 :DEN : DENSITY INTEGRALS = -19163.458818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29100 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63484 v5,v5c,v5x 0.33451 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473855 -3.3473855 -3.3432816 -3.3432816 -3.3376783 :EIG00006: -3.3368068 -1.9686390 -1.9683966 -1.9678478 -1.9678478 :EIG00011: -1.9677905 -1.9677905 -1.9676446 -1.9676247 -1.9668188 :EIG00016: -1.9667731 -1.7310703 -1.7144026 -0.7939477 -0.6958293 :EIG00021: -0.5448506 -0.5448506 -0.5184732 -0.5097909 -0.5097909 :EIG00026: -0.4254195 -0.2544736 -0.1729230 0.2470310 0.2824554 :EIG00031: 0.2865039 0.3042755 0.3042755 0.3375544 0.3375544 :EIG00036: 0.3430905 0.3924219 0.4130986 0.4130986 0.4140292 :EIG00041: 0.4140292 0.4899569 0.5277401 0.5291722 0.5557556 :EIG00046: 0.5557556 0.5702013 0.6799615 0.7542436 0.7542436 :EIG00051: 0.7581763 0.7835976 0.8344999 0.8349398 0.8365601 :EIG00056: 0.8484395 0.8484395 0.8574105 0.8574105 0.8592503 :EIG00061: 0.8624815 0.8671532 0.8671532 0.8745279 0.8830801 :EIG00066: 0.8830801 0.9005069 0.9363183 0.9634580 0.9931968 :EIG00071: 1.0110063 1.0595118 1.0801165 1.0869800 1.0869800 :EIG00076: 1.1078490 1.1078490 1.1831229 1.2508879 1.2508879 :EIG00081: 1.2674851 1.3574271 1.4378564 1.4617611 1.4617611 :EIG00086: 1.5264704 1.5313537 1.5703282 1.5762626 1.5762626 :EIG00091: 1.6789222 1.6789222 1.6922374 1.7607941 1.8687800 :EIG00096: 1.9084248 1.9084248 1.9482747 1.9675808 1.9675808 :EIG00101: 1.9687507 1.9910484 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369626 0.421844 2.00000000 :BAN00039: 39 0.378338 0.439540 2.00000000 :BAN00040: 40 0.401645 0.441253 2.00000000 :BAN00041: 41 0.414029 0.458219 2.00000000 :BAN00042: 42 0.440504 0.494348 2.00000000 :BAN00043: 43 0.451302 0.527743 2.00000000 :BAN00044: 44 0.460408 0.546789 1.98158848 :BAN00045: 45 0.494416 0.557307 1.93406134 :BAN00046: 46 0.496446 0.557307 1.90556308 :BAN00047: 47 0.514630 0.657725 0.09554475 :BAN00048: 48 0.517845 0.681866 0.08324235 :BAN00049: 49 0.593420 0.754244 0.00000000 :BAN00050: 50 0.593887 0.754244 0.00000000 :BAN00051: 51 0.743767 0.835676 0.00000000 :BAN00052: 52 0.783598 0.836997 0.00000000 :BAN00053: 53 0.822418 0.842363 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1195 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917312 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836167 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211095 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499184 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502589 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827602007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243207291 Ry :2S 001: 2S -59.166785945 Ry :2PP001: 2P* -50.869060242 Ry :2P 001: 2P -49.951632358 Ry :3S 001: 3S -5.836279607 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.863 0.000 0.000 -581.863 :1S 002: 1S -860.072580369 Ry :2S 002: 2S -108.204960611 Ry :2PP002: 2P* -96.561521345 Ry :2P 002: 2P -93.874236226 Ry :3S 002: 3S -12.961810356 Ry :3PP002: 3P* -9.050769155 Ry :3P 002: 3P -8.681718263 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544955989 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 -2844.675340497 Ry :2S 004: 2S -451.659506634 Ry :2PP004: 2P* -425.873815381 Ry :2P 004: 2P -395.508462331 Ry :3S 004: 3S -95.664300538 Ry :3PP004: 3P* -84.798344024 Ry :3P 004: 3P -78.879855200 Ry :3DD004: 3D* -59.858026101 Ry :3D 004: 3D -58.591866316 Ry :4S 004: 4S -18.370159076 Ry :4PP004: 4P* -14.373349189 Ry :4P 004: 4P -13.115585887 Ry :4DD004: 4D* -6.567166644 Ry :4D 004: 4D -6.349051334 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865643 0.000000 14883.119973 14888.985616 :RTO002: 2 39.250031 0.000000 34991.570754 35030.820784 :RTO003: 3 15.200866 0.000000 304.050014 319.250881 :RTO004: 4 321.200843 0.000000 350518.814150 350840.014992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000816 :DIS : CHARGE DISTANCE ( 0.0003999 for atom 1 spin 1) 0.0001604 :BIG check (qbig,qrms,qtot) 0.133D-03 0.153D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10623 DISTAN 0.0002558 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004685 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9890 Expected 0.0222 Next 0.0219 All 0.9866 :INFO : Bounds 0.506D-01 0.200D+00 0.456D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.246 RED 0.989 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.506D-01 0.219D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.213D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.102D-02 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.777 0.000 0.000 159.777 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.306 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.777 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.777000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.306000000 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 = 0.55086E+00 :EFG001: EFG = 0.85961 *10**21 V / m**2 V20 TOT/SRF= 0.74445 -0.03469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42981 0.00000 0.00000 -0.42981 0.00000 0.00000 0.00000 -0.42981 0.00000 0.00000 -0.42981 0.00000 0.00000 0.00000 0.85961 0.00000 0.00000 0.85961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84160 *10**21 V / m**2 V20 TOT/SRF= -1.59487 -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 0.92080 0.00000 0.00000 0.92080 0.00000 0.00000 0.00000 0.92080 0.00000 0.00000 0.92080 0.00000 0.00000 0.00000 -1.84160 0.00000 0.00000 -1.84160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08089 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08089 0.00000 0.00000 1.08089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.51420 *10**21 V / m**2 V20 TOT/SRF= 3.04338 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75710 0.00000 0.00000 -1.75710 0.00000 0.00000 0.00000 -1.75710 0.00000 0.00000 -1.75710 0.00000 0.00000 0.00000 3.51420 0.00000 0.00000 3.51420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.625 0.000 0.000 741.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.394 0.000 0.000 885.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563550E-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 0.4214683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214683E-02 :DEN : DENSITY INTEGRALS = -19163.458825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29100 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473861 -3.3473861 -3.3432822 -3.3432822 -3.3376789 :EIG00006: -3.3368075 -1.9686397 -1.9683973 -1.9678485 -1.9678485 :EIG00011: -1.9677912 -1.9677912 -1.9676453 -1.9676254 -1.9668194 :EIG00016: -1.9667738 -1.7310699 -1.7144022 -0.7939480 -0.6958299 :EIG00021: -0.5448503 -0.5448503 -0.5184728 -0.5097906 -0.5097906 :EIG00026: -0.4254194 -0.2544739 -0.1729234 0.2470306 0.2824551 :EIG00031: 0.2865035 0.3042752 0.3042752 0.3375539 0.3375539 :EIG00036: 0.3430901 0.3924215 0.4130982 0.4130982 0.4140287 :EIG00041: 0.4140287 0.4899561 0.5277394 0.5291716 0.5557551 :EIG00046: 0.5557551 0.5702007 0.6799613 0.7542432 0.7542432 :EIG00051: 0.7581764 0.7835978 0.8344996 0.8349403 0.8365601 :EIG00056: 0.8484401 0.8484401 0.8574110 0.8574110 0.8592509 :EIG00061: 0.8624819 0.8671538 0.8671538 0.8745284 0.8830807 :EIG00066: 0.8830807 0.9005071 0.9363187 0.9634582 0.9931968 :EIG00071: 1.0110065 1.0595116 1.0801163 1.0869799 1.0869799 :EIG00076: 1.1078490 1.1078490 1.1831228 1.2508878 1.2508878 :EIG00081: 1.2674849 1.3574271 1.4378562 1.4617610 1.4617610 :EIG00086: 1.5264701 1.5313536 1.5703280 1.5762625 1.5762625 :EIG00091: 1.6789220 1.6789220 1.6922373 1.7607939 1.8687798 :EIG00096: 1.9084247 1.9084247 1.9482747 1.9675806 1.9675806 :EIG00101: 1.9687507 1.9910484 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369626 0.421844 2.00000000 :BAN00039: 39 0.378337 0.439540 2.00000000 :BAN00040: 40 0.401644 0.441252 2.00000000 :BAN00041: 41 0.414029 0.458218 2.00000000 :BAN00042: 42 0.440504 0.494347 2.00000000 :BAN00043: 43 0.451302 0.527742 2.00000000 :BAN00044: 44 0.460407 0.546788 1.98158863 :BAN00045: 45 0.494416 0.557307 1.93406132 :BAN00046: 46 0.496445 0.557307 1.90556331 :BAN00047: 47 0.514629 0.657725 0.09554460 :BAN00048: 48 0.517845 0.681866 0.08324214 :BAN00049: 49 0.593420 0.754243 0.00000000 :BAN00050: 50 0.593886 0.754243 0.00000000 :BAN00051: 51 0.743766 0.835676 0.00000000 :BAN00052: 52 0.783598 0.836997 0.00000000 :BAN00053: 53 0.822419 0.842363 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917301 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836143 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211092 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499182 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502604 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827637940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243207477 Ry :2S 001: 2S -59.166786413 Ry :2PP001: 2P* -50.869060680 Ry :2P 001: 2P -49.951632799 Ry :3S 001: 3S -5.836280257 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.854 0.000 0.000 -581.854 :1S 002: 1S -860.072580670 Ry :2S 002: 2S -108.204961100 Ry :2PP002: 2P* -96.561521801 Ry :2P 002: 2P -93.874236687 Ry :3S 002: 3S -12.961811057 Ry :3PP002: 3P* -9.050769848 Ry :3P 002: 3P -8.681718955 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544957446 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.086 0.000 0.000 -764.086 :1S 004: 1S -2844.675339712 Ry :2S 004: 2S -451.659505780 Ry :2PP004: 2P* -425.873814540 Ry :2P 004: 2P -395.508461486 Ry :3S 004: 3S -95.664299618 Ry :3PP004: 3P* -84.798343107 Ry :3P 004: 3P -78.879854281 Ry :3DD004: 3D* -59.858025188 Ry :3D 004: 3D -58.591865402 Ry :4S 004: 4S -18.370158236 Ry :4PP004: 4P* -14.373348359 Ry :4P 004: 4P -13.115585069 Ry :4DD004: 4D* -6.567165856 Ry :4D 004: 4D -6.349050550 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865645 0.000000 14883.119976 14888.985621 :RTO002: 2 39.250035 0.000000 34991.570773 35030.820808 :RTO003: 3 15.200870 0.000000 304.050015 319.250885 :RTO004: 4 321.200803 0.000000 350518.814137 350840.014940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0003972 for atom 1 spin 1) 0.0001593 :BIG check (qbig,qrms,qtot) 0.132D-03 0.152D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10622 DISTAN 0.0002548 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004658 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.9952 Expected 0.0219 Next 0.0210 All 0.9944 :INFO : Bounds 0.509D-01 0.200D+00 0.476D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.228 RED 0.995 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.509D-01 0.210D-01 :DIRP : |BROYD|= 0.614D-04 |PRATT|= 0.213D-03 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.102D-02 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.771 0.000 0.000 159.771 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.308 0.000 0.000 121.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.771 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.308000000 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 = 0.55086E+00 :EFG001: EFG = 0.85895 *10**21 V / m**2 V20 TOT/SRF= 0.74387 -0.03469 V22 TOT/SRF= 0.00000 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 0.85895 0.00000 0.00000 0.85895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84223 *10**21 V / m**2 V20 TOT/SRF= -1.59541 -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 0.92111 0.00000 0.00000 0.92111 0.00000 0.00000 0.00000 0.92111 0.00000 0.00000 0.92111 0.00000 0.00000 0.00000 -1.84223 0.00000 0.00000 -1.84223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08092 *10**21 V / m**2 V20 TOT/SRF= 0.93610 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 1.08092 0.00000 0.00000 1.08092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90221E-01 :EFG004: EFG = 3.51476 *10**21 V / m**2 V20 TOT/SRF= 3.04387 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75738 0.00000 0.00000 -1.75738 0.00000 0.00000 0.00000 -1.75738 0.00000 0.00000 -1.75738 0.00000 0.00000 0.00000 3.51476 0.00000 0.00000 3.51476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.588 0.000 0.000 741.588 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.429 0.000 0.000 885.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654076E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214674E-02 :DEN : DENSITY INTEGRALS = -19163.458804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473881 -3.3473881 -3.3432842 -3.3432842 -3.3376812 :EIG00006: -3.3368097 -1.9686410 -1.9683986 -1.9678496 -1.9678496 :EIG00011: -1.9677922 -1.9677922 -1.9676466 -1.9676266 -1.9668204 :EIG00016: -1.9667748 -1.7310691 -1.7144013 -0.7939481 -0.6958303 :EIG00021: -0.5448497 -0.5448497 -0.5184722 -0.5097900 -0.5097900 :EIG00026: -0.4254192 -0.2544746 -0.1729241 0.2470302 0.2824541 :EIG00031: 0.2865032 0.3042750 0.3042750 0.3375527 0.3375527 :EIG00036: 0.3430891 0.3924200 0.4130971 0.4130971 0.4140283 :EIG00041: 0.4140283 0.4899539 0.5277374 0.5291697 0.5557537 :EIG00046: 0.5557537 0.5701990 0.6799608 0.7542421 0.7542421 :EIG00051: 0.7581762 0.7835981 0.8344986 0.8349414 0.8365599 :EIG00056: 0.8484412 0.8484412 0.8574121 0.8574121 0.8592521 :EIG00061: 0.8624828 0.8671550 0.8671550 0.8745295 0.8830819 :EIG00066: 0.8830819 0.9005074 0.9363192 0.9634584 0.9931969 :EIG00071: 1.0110069 1.0595110 1.0801161 1.0869796 1.0869796 :EIG00076: 1.1078490 1.1078490 1.1831225 1.2508874 1.2508874 :EIG00081: 1.2674844 1.3574268 1.4378556 1.4617608 1.4617608 :EIG00086: 1.5264694 1.5313535 1.5703274 1.5762621 1.5762621 :EIG00091: 1.6789218 1.6789218 1.6922368 1.7607932 1.8687794 :EIG00096: 1.9084244 1.9084244 1.9482744 1.9675802 1.9675802 :EIG00101: 1.9687507 1.9910482 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369624 0.421843 2.00000000 :BAN00039: 39 0.378337 0.439538 2.00000000 :BAN00040: 40 0.401644 0.441251 2.00000000 :BAN00041: 41 0.414028 0.458217 2.00000000 :BAN00042: 42 0.440502 0.494345 2.00000000 :BAN00043: 43 0.451300 0.527740 2.00000000 :BAN00044: 44 0.460406 0.546786 1.98158909 :BAN00045: 45 0.494414 0.557305 1.93406158 :BAN00046: 46 0.496444 0.557305 1.90556393 :BAN00047: 47 0.514628 0.657724 0.09554413 :BAN00048: 48 0.517843 0.681865 0.08324126 :BAN00049: 49 0.593418 0.754242 0.00000000 :BAN00050: 50 0.593884 0.754242 0.00000000 :BAN00051: 51 0.743765 0.835677 0.00000000 :BAN00052: 52 0.783598 0.836998 0.00000000 :BAN00053: 53 0.822419 0.842364 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917208 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836074 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211089 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499179 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502638 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827717016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243208808 Ry :2S 001: 2S -59.166788294 Ry :2PP001: 2P* -50.869062507 Ry :2P 001: 2P -49.951634630 Ry :3S 001: 3S -5.836282375 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.830 0.000 0.000 -581.830 :1S 002: 1S -860.072580973 Ry :2S 002: 2S -108.204961819 Ry :2PP002: 2P* -96.561522446 Ry :2P 002: 2P -93.874237341 Ry :3S 002: 3S -12.961812244 Ry :3PP002: 3P* -9.050771018 Ry :3P 002: 3P -8.681720123 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544958927 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.116 0.000 0.000 -764.116 :1S 004: 1S -2844.675338525 Ry :2S 004: 2S -451.659504412 Ry :2PP004: 2P* -425.873813205 Ry :2P 004: 2P -395.508460139 Ry :3S 004: 3S -95.664298038 Ry :3PP004: 3P* -84.798341537 Ry :3P 004: 3P -78.879852704 Ry :3DD004: 3D* -59.858023632 Ry :3D 004: 3D -58.591863843 Ry :4S 004: 4S -18.370156706 Ry :4PP004: 4P* -14.373346845 Ry :4P 004: 4P -13.115583574 Ry :4DD004: 4D* -6.567164406 Ry :4D 004: 4D -6.349049106 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865650 0.000000 14883.119973 14888.985623 :RTO002: 2 39.250038 0.000000 34991.570809 35030.820848 :RTO003: 3 15.200873 0.000000 304.050017 319.250890 :RTO004: 4 321.200733 0.000000 350518.814126 350840.014859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000745 :DIS : CHARGE DISTANCE ( 0.0003873 for atom 1 spin 1) 0.0001549 :BIG check (qbig,qrms,qtot) 0.129D-03 0.148D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10619 DISTAN 0.0002517 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004584 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9859 Expected 0.0210 Next 0.0212 All 0.9841 :INFO : Bounds 0.518D-01 0.200D+00 0.471D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.211 RED 0.986 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.518D-01 0.212D-01 :DIRP : |BROYD|= 0.645D-04 |PRATT|= 0.212D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.102D-02 ANGLE= 10.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474629 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.758 0.000 0.000 159.758 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 0.000 159.758 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 159.758000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85894 *10**21 V / m**2 V20 TOT/SRF= 0.74386 -0.03468 V22 TOT/SRF= 0.00000 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 = 0.34435E+00 :EFG002: EFG = -1.84272 *10**21 V / m**2 V20 TOT/SRF= -1.59584 -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 0.92136 0.00000 0.00000 0.92136 0.00000 0.00000 0.00000 0.92136 0.00000 0.00000 0.92136 0.00000 0.00000 0.00000 -1.84272 0.00000 0.00000 -1.84272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.51491 *10**21 V / m**2 V20 TOT/SRF= 3.04400 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75746 0.00000 0.00000 -1.75746 0.00000 0.00000 0.00000 -1.75746 0.00000 0.00000 -1.75746 0.00000 0.00000 0.00000 3.51491 0.00000 0.00000 3.51491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.564 0.000 0.000 741.564 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 885.460 0.000 0.000 885.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4011627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3563394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654083E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214674E-02 :DEN : DENSITY INTEGRALS = -19163.458792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33450 0.96934 -0.63484 v5,v5c,v5x 0.33450 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473891 -3.3473891 -3.3432852 -3.3432852 -3.3376825 :EIG00006: -3.3368110 -1.9686405 -1.9683981 -1.9678490 -1.9678490 :EIG00011: -1.9677917 -1.9677917 -1.9676461 -1.9676261 -1.9668199 :EIG00016: -1.9667742 -1.7310690 -1.7144013 -0.7939481 -0.6958304 :EIG00021: -0.5448498 -0.5448498 -0.5184722 -0.5097900 -0.5097900 :EIG00026: -0.4254192 -0.2544744 -0.1729239 0.2470300 0.2824538 :EIG00031: 0.2865030 0.3042749 0.3042749 0.3375523 0.3375523 :EIG00036: 0.3430888 0.3924195 0.4130969 0.4130969 0.4140281 :EIG00041: 0.4140281 0.4899526 0.5277364 0.5291687 0.5557532 :EIG00046: 0.5557532 0.5701984 0.6799608 0.7542418 0.7542418 :EIG00051: 0.7581759 0.7835980 0.8344982 0.8349415 0.8365600 :EIG00056: 0.8484412 0.8484412 0.8574123 0.8574123 0.8592522 :EIG00061: 0.8624830 0.8671552 0.8671552 0.8745296 0.8830820 :EIG00066: 0.8830820 0.9005074 0.9363192 0.9634583 0.9931967 :EIG00071: 1.0110068 1.0595107 1.0801161 1.0869795 1.0869795 :EIG00076: 1.1078489 1.1078489 1.1831223 1.2508874 1.2508874 :EIG00081: 1.2674841 1.3574265 1.4378555 1.4617608 1.4617608 :EIG00086: 1.5264694 1.5313534 1.5703276 1.5762620 1.5762620 :EIG00091: 1.6789217 1.6789217 1.6922366 1.7607928 1.8687793 :EIG00096: 1.9084244 1.9084244 1.9482740 1.9675802 1.9675802 :EIG00101: 1.9687506 1.9910480 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369624 0.421843 2.00000000 :BAN00039: 39 0.378336 0.439537 2.00000000 :BAN00040: 40 0.401644 0.441250 2.00000000 :BAN00041: 41 0.414028 0.458216 2.00000000 :BAN00042: 42 0.440501 0.494344 2.00000000 :BAN00043: 43 0.451300 0.527739 2.00000000 :BAN00044: 44 0.460406 0.546786 1.98158949 :BAN00045: 45 0.494413 0.557305 1.93406149 :BAN00046: 46 0.496443 0.557305 1.90556440 :BAN00047: 47 0.514627 0.657723 0.09554387 :BAN00048: 48 0.517842 0.681865 0.08324076 :BAN00049: 49 0.593417 0.754242 0.00000000 :BAN00050: 50 0.593883 0.754242 0.00000000 :BAN00051: 51 0.743765 0.835677 0.00000000 :BAN00052: 52 0.783598 0.836999 0.00000000 :BAN00053: 53 0.822419 0.842364 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1919 0.0261 2.1185 4.3054 0.0000 1.2943 1.2715 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.917139 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603710.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836064 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211087 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499178 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502658 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827733123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243209927 Ry :2S 001: 2S -59.166789439 Ry :2PP001: 2P* -50.869063650 Ry :2P 001: 2P -49.951635774 Ry :3S 001: 3S -5.836283479 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.814 0.000 0.000 -581.814 :1S 002: 1S -860.072580657 Ry :2S 002: 2S -108.204961490 Ry :2PP002: 2P* -96.561522125 Ry :2P 002: 2P -93.874237018 Ry :3S 002: 3S -12.961811709 Ry :3PP002: 3P* -9.050770483 Ry :3P 002: 3P -8.681719584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544958942 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.142 0.000 0.000 -764.142 :1S 004: 1S -2844.675338484 Ry :2S 004: 2S -451.659504308 Ry :2PP004: 2P* -425.873813112 Ry :2P 004: 2P -395.508460042 Ry :3S 004: 3S -95.664297850 Ry :3PP004: 3P* -84.798341353 Ry :3P 004: 3P -78.879852517 Ry :3DD004: 3D* -59.858023454 Ry :3D 004: 3D -58.591863664 Ry :4S 004: 4S -18.370156492 Ry :4PP004: 4P* -14.373346634 Ry :4P 004: 4P -13.115583365 Ry :4DD004: 4D* -6.567164206 Ry :4D 004: 4D -6.349048908 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865653 0.000000 14883.119928 14888.985581 :RTO002: 2 39.250022 0.000000 34991.570795 35030.820817 :RTO003: 3 15.200872 0.000000 304.050017 319.250889 :RTO004: 4 321.200717 0.000000 350518.814174 350840.014890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4172250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000733 :DIS : CHARGE DISTANCE ( 0.0003804 for atom 1 spin 1) 0.0001518 :BIG check (qbig,qrms,qtot) 0.127D-03 0.145D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10618 DISTAN 0.0002478 :CHARG: CLM CHARGE TOTAL 7.36657 DISTAN 0.0004511 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9843 Expected 0.0212 Next 0.0212 All 0.9842 :INFO : Bounds 0.526D-01 0.200D+00 0.471D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.193 RED 0.984 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.526D-01 0.212D-01 :DIRP : |BROYD|= 0.361D-03 |PRATT|= 0.212D-03 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.102D-02 ANGLE= 10.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.750 0.000 0.000 159.750 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 0.000 159.750 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 159.750000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85940 *10**21 V / m**2 V20 TOT/SRF= 0.74426 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42970 0.00000 0.00000 -0.42970 0.00000 0.00000 0.00000 -0.42970 0.00000 0.00000 -0.42970 0.00000 0.00000 0.00000 0.85940 0.00000 0.00000 0.85940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84528 *10**21 V / m**2 V20 TOT/SRF= -1.59806 -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 0.92264 0.00000 0.00000 0.92264 0.00000 0.00000 0.00000 0.92264 0.00000 0.00000 0.92264 0.00000 0.00000 0.00000 -1.84528 0.00000 0.00000 -1.84528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08107 *10**21 V / m**2 V20 TOT/SRF= 0.93624 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 -0.54054 0.00000 0.00000 -0.54054 0.00000 0.00000 0.00000 1.08107 0.00000 0.00000 1.08107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90220E-01 :EFG004: EFG = 3.51539 *10**21 V / m**2 V20 TOT/SRF= 3.04441 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75769 0.00000 0.00000 -1.75769 0.00000 0.00000 0.00000 -1.75769 0.00000 0.00000 -1.75769 0.00000 0.00000 0.00000 3.51539 0.00000 0.00000 3.51539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.457 0.000 0.000 741.457 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 885.596 0.000 0.000 885.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562898E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214686E-02 :DEN : DENSITY INTEGRALS = -19163.458795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29102 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96934 -0.63484 v5,v5c,v5x 0.33451 0.96934 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473936 -3.3473936 -3.3432897 -3.3432897 -3.3376888 :EIG00006: -3.3368173 -1.9686376 -1.9683952 -1.9678456 -1.9678456 :EIG00011: -1.9677883 -1.9677883 -1.9676431 -1.9676232 -1.9668164 :EIG00016: -1.9667707 -1.7310686 -1.7144008 -0.7939481 -0.6958306 :EIG00021: -0.5448497 -0.5448497 -0.5184717 -0.5097899 -0.5097899 :EIG00026: -0.4254189 -0.2544733 -0.1729226 0.2470294 0.2824528 :EIG00031: 0.2865026 0.3042747 0.3042747 0.3375508 0.3375508 :EIG00036: 0.3430871 0.3924173 0.4130963 0.4130963 0.4140277 :EIG00041: 0.4140277 0.4899461 0.5277316 0.5291638 0.5557509 :EIG00046: 0.5557509 0.5701954 0.6799610 0.7542410 0.7542410 :EIG00051: 0.7581743 0.7835975 0.8344959 0.8349419 0.8365602 :EIG00056: 0.8484418 0.8484418 0.8574131 0.8574131 0.8592531 :EIG00061: 0.8624840 0.8671561 0.8671561 0.8745304 0.8830825 :EIG00066: 0.8830825 0.9005074 0.9363191 0.9634582 0.9931959 :EIG00071: 1.0110067 1.0595096 1.0801160 1.0869794 1.0869794 :EIG00076: 1.1078489 1.1078489 1.1831216 1.2508874 1.2508874 :EIG00081: 1.2674833 1.3574250 1.4378551 1.4617608 1.4617608 :EIG00086: 1.5264700 1.5313536 1.5703288 1.5762618 1.5762618 :EIG00091: 1.6789218 1.6789218 1.6922356 1.7607906 1.8687784 :EIG00096: 1.9084244 1.9084244 1.9482723 1.9675801 1.9675801 :EIG00101: 1.9687503 1.9910476 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369622 0.421843 2.00000000 :BAN00039: 39 0.378335 0.439534 2.00000000 :BAN00040: 40 0.401643 0.441248 2.00000000 :BAN00041: 41 0.414028 0.458213 2.00000000 :BAN00042: 42 0.440499 0.494337 2.00000000 :BAN00043: 43 0.451298 0.527734 2.00000000 :BAN00044: 44 0.460406 0.546782 1.98159156 :BAN00045: 45 0.494409 0.557303 1.93406079 :BAN00046: 46 0.496440 0.557303 1.90556664 :BAN00047: 47 0.514623 0.657721 0.09554261 :BAN00048: 48 0.517839 0.681865 0.08323841 :BAN00049: 49 0.593413 0.754241 0.00000000 :BAN00050: 50 0.593879 0.754241 0.00000000 :BAN00051: 51 0.743764 0.835678 0.00000000 :BAN00052: 52 0.783598 0.836999 0.00000000 :BAN00053: 53 0.822419 0.842365 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2943 1.2716 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.916821 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836057 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499174 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502745 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827782087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243215188 Ry :2S 001: 2S -59.166794559 Ry :2PP001: 2P* -50.869068778 Ry :2P 001: 2P -49.951640901 Ry :3S 001: 3S -5.836288694 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.737 0.000 0.000 -581.737 :1S 002: 1S -860.072579562 Ry :2S 002: 2S -108.204959942 Ry :2PP002: 2P* -96.561520688 Ry :2P 002: 2P -93.874235567 Ry :3S 002: 3S -12.961808443 Ry :3PP002: 3P* -9.050767226 Ry :3P 002: 3P -8.681716304 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544957766 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.261 0.000 0.000 -764.261 :1S 004: 1S -2844.675337998 Ry :2S 004: 2S -451.659503615 Ry :2PP004: 2P* -425.873812456 Ry :2P 004: 2P -395.508459372 Ry :3S 004: 3S -95.664296886 Ry :3PP004: 3P* -84.798340402 Ry :3P 004: 3P -78.879851554 Ry :3DD004: 3D* -59.858022523 Ry :3D 004: 3D -58.591862729 Ry :4S 004: 4S -18.370155448 Ry :4PP004: 4P* -14.373345600 Ry :4P 004: 4P -13.115582341 Ry :4DD004: 4D* -6.567163216 Ry :4D 004: 4D -6.349047922 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865667 0.000000 14883.119650 14888.985317 :RTO002: 2 39.249937 0.000000 34991.570678 35030.820614 :RTO003: 3 15.200867 0.000000 304.050016 319.250884 :RTO004: 4 321.200652 0.000000 350518.814464 350840.015116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213488 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0003462 for atom 1 spin 1) 0.0001361 :BIG check (qbig,qrms,qtot) 0.115D-03 0.131D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10614 DISTAN 0.0002256 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0004118 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9118 Expected 0.0212 Next 0.0230 All 0.9128 :INFO : Bounds 0.576D-01 0.200D+00 0.435D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 0.912 PRED 0.021 NEXT 0.023 :INFO : DMIXM and Projections 0.576D-01 0.230D-01 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.210D-03 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.657D-03 |PRATT|= 0.102D-02 ANGLE= 11.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.720 0.000 0.000 159.720 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 0.000 159.720 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 159.720000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.85964 *10**21 V / m**2 V20 TOT/SRF= 0.74447 -0.03466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42982 0.00000 0.00000 -0.42982 0.00000 0.00000 0.00000 -0.42982 0.00000 0.00000 -0.42982 0.00000 0.00000 0.00000 0.85964 0.00000 0.00000 0.85964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.84629 *10**21 V / m**2 V20 TOT/SRF= -1.59893 -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 0.92315 0.00000 0.00000 0.92315 0.00000 0.00000 0.00000 0.92315 0.00000 0.00000 0.92315 0.00000 0.00000 0.00000 -1.84629 0.00000 0.00000 -1.84629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08112 *10**21 V / m**2 V20 TOT/SRF= 0.93628 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54056 0.00000 0.00000 -0.54056 0.00000 0.00000 0.00000 -0.54056 0.00000 0.00000 -0.54056 0.00000 0.00000 0.00000 1.08112 0.00000 0.00000 1.08112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90221E-01 :EFG004: EFG = 3.51550 *10**21 V / m**2 V20 TOT/SRF= 3.04451 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75775 0.00000 0.00000 -1.75775 0.00000 0.00000 0.00000 -1.75775 0.00000 0.00000 -1.75775 0.00000 0.00000 0.00000 3.51550 0.00000 0.00000 3.51550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.435 0.000 0.000 741.435 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 885.605 0.000 0.000 885.605 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012439E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4012439E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3562730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654133E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654133E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214691E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214691E-02 :DEN : DENSITY INTEGRALS = -19163.458839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05141 -0.29102 -0.76039 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63484 v5,v5c,v5x 0.33451 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473962 -3.3473962 -3.3432923 -3.3432923 -3.3376920 :EIG00006: -3.3368206 -1.9686377 -1.9683953 -1.9678455 -1.9678455 :EIG00011: -1.9677882 -1.9677882 -1.9676432 -1.9676233 -1.9668162 :EIG00016: -1.9667706 -1.7310674 -1.7143996 -0.7939469 -0.6958294 :EIG00021: -0.5448487 -0.5448487 -0.5184706 -0.5097888 -0.5097888 :EIG00026: -0.4254180 -0.2544737 -0.1729230 0.2470297 0.2824517 :EIG00031: 0.2865036 0.3042758 0.3042758 0.3375495 0.3375495 :EIG00036: 0.3430862 0.3924154 0.4130953 0.4130953 0.4140285 :EIG00041: 0.4140285 0.4899427 0.5277287 0.5291613 0.5557492 :EIG00046: 0.5557492 0.5701933 0.6799610 0.7542401 0.7542401 :EIG00051: 0.7581739 0.7835979 0.8344944 0.8349433 0.8365602 :EIG00056: 0.8484431 0.8484431 0.8574145 0.8574145 0.8592545 :EIG00061: 0.8624851 0.8671575 0.8671575 0.8745317 0.8830839 :EIG00066: 0.8830839 0.9005083 0.9363197 0.9634589 0.9931961 :EIG00071: 1.0110076 1.0595091 1.0801163 1.0869794 1.0869794 :EIG00076: 1.1078493 1.1078493 1.1831217 1.2508876 1.2508876 :EIG00081: 1.2674833 1.3574243 1.4378545 1.4617609 1.4617609 :EIG00086: 1.5264696 1.5313541 1.5703287 1.5762615 1.5762615 :EIG00091: 1.6789223 1.6789223 1.6922345 1.7607897 1.8687781 :EIG00096: 1.9084242 1.9084242 1.9482718 1.9675802 1.9675802 :EIG00101: 1.9687503 1.9910479 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369621 0.421844 2.00000000 :BAN00039: 39 0.378335 0.439532 2.00000000 :BAN00040: 40 0.401644 0.441246 2.00000000 :BAN00041: 41 0.414028 0.458211 2.00000000 :BAN00042: 42 0.440497 0.494334 2.00000000 :BAN00043: 43 0.451296 0.527731 2.00000000 :BAN00044: 44 0.460406 0.546779 1.98159074 :BAN00045: 45 0.494406 0.557301 1.93405801 :BAN00046: 46 0.496438 0.557301 1.90556241 :BAN00047: 47 0.514621 0.657719 0.09553966 :BAN00048: 48 0.517837 0.681865 0.08323534 :BAN00049: 49 0.593410 0.754240 0.00000000 :BAN00050: 50 0.593877 0.754240 0.00000000 :BAN00051: 51 0.743763 0.835679 0.00000000 :BAN00052: 52 0.783598 0.837000 0.00000000 :BAN00053: 53 0.822420 0.842366 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1920 0.0261 2.1185 4.3054 0.0000 1.2943 1.2716 1.1701 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3075 0.3809 0.3616 0.3957 6.1196 0.4814 0.0200 0.4228 :VZZ001: EFG INSIDE SPHERE 1 = 0.916687 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5908 0.3956 0.0566 0.4682 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.836039 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211083 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499171 :PCS004: PARTIAL 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 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1569 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.502775 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.827825497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243217496 Ry :2S 001: 2S -59.166796927 Ry :2PP001: 2P* -50.869071127 Ry :2P 001: 2P -49.951643252 Ry :3S 001: 3S -5.836291565 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.717 0.000 0.000 -581.717 :1S 002: 1S -860.072580368 Ry :2S 002: 2S -108.204960559 Ry :2PP002: 2P* -96.561521348 Ry :2P 002: 2P -93.874236221 Ry :3S 002: 3S -12.961808394 Ry :3PP002: 3P* -9.050767178 Ry :3P 002: 3P -8.681716246 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544956142 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.270 0.000 0.000 -764.270 :1S 004: 1S -2844.675336408 Ry :2S 004: 2S -451.659501985 Ry :2PP004: 2P* -425.873810832 Ry :2P 004: 2P -395.508457745 Ry :3S 004: 3S -95.664295222 Ry :3PP004: 3P* -84.798338739 Ry :3P 004: 3P -78.879849890 Ry :3DD004: 3D* -59.858020862 Ry :3D 004: 3D -58.591861067 Ry :4S 004: 4S -18.370153849 Ry :4PP004: 4P* -14.373344010 Ry :4P 004: 4P -13.115580760 Ry :4DD004: 4D* -6.567161658 Ry :4D 004: 4D -6.349046368 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865678 0.000000 14883.119549 14888.985226 :RTO002: 2 39.249922 0.000000 34991.570632 35030.820553 :RTO003: 3 15.200865 0.000000 304.050016 319.250881 :RTO004: 4 321.200613 0.000000 350518.814567 350840.015180 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265975 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213467 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213293 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0003299 for atom 1 spin 1) 0.0001291 :BIG check (qbig,qrms,qtot) 0.110D-03 0.125D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10613 DISTAN 0.0002165 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.9603 Expected 0.0230 Next 0.0621 All 0.9610 :INFO : Bounds 0.599D-01 0.200D+00 0.161D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 0.960 PRED 0.023 NEXT 0.062 :INFO : DMIXM and Projections 0.599D-01 0.621D-01 :DIRP : |BROYD|= 0.377D-02 |PRATT|= 0.223D-03 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.162D-01 |PRATT|= 0.102D-02 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213432 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474641 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.718 0.000 0.000 159.718 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 0.000 159.718 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 159.718000000 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 -------- --------- :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 = 0.55082E+00 :EFG001: EFG = 0.86120 *10**21 V / m**2 V20 TOT/SRF= 0.74582 -0.03452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43060 0.00000 0.00000 -0.43060 0.00000 0.00000 0.00000 -0.43060 0.00000 0.00000 -0.43060 0.00000 0.00000 0.00000 0.86120 0.00000 0.00000 0.86120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87176 *10**21 V / m**2 V20 TOT/SRF= -1.62099 -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 0.93588 0.00000 0.00000 0.93588 0.00000 0.00000 0.00000 0.93588 0.00000 0.00000 0.93588 0.00000 0.00000 0.00000 -1.87176 0.00000 0.00000 -1.87176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.08218 *10**21 V / m**2 V20 TOT/SRF= 0.93719 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54109 0.00000 0.00000 -0.54109 0.00000 0.00000 0.00000 -0.54109 0.00000 0.00000 -0.54109 0.00000 0.00000 0.00000 1.08218 0.00000 0.00000 1.08218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90239E-01 :EFG004: EFG = 3.51988 *10**21 V / m**2 V20 TOT/SRF= 3.04831 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75994 0.00000 0.00000 -1.75994 0.00000 0.00000 0.00000 -1.75994 0.00000 0.00000 -1.75994 0.00000 0.00000 0.00000 3.51988 0.00000 0.00000 3.51988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.835 0.000 0.000 740.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.994 0.000 0.000 885.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558164E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558164E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214745E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214745E-02 :DEN : DENSITY INTEGRALS = -19163.460027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05145 -0.29114 -0.76031 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96935 -0.63484 v5,v5c,v5x 0.33451 0.96935 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474547 -3.3474547 -3.3433510 -3.3433510 -3.3377587 :EIG00006: -3.3368872 -1.9686448 -1.9684025 -1.9678477 -1.9678477 :EIG00011: -1.9677904 -1.9677904 -1.9676498 -1.9676299 -1.9668171 :EIG00016: -1.9667715 -1.7310398 -1.7143716 -0.7939259 -0.6958102 :EIG00021: -0.5448247 -0.5448247 -0.5184463 -0.5097645 -0.5097645 :EIG00026: -0.4253980 -0.2544839 -0.1729328 0.2470325 0.2824272 :EIG00031: 0.2865198 0.3042937 0.3042937 0.3375213 0.3375213 :EIG00036: 0.3430623 0.3923742 0.4130713 0.4130713 0.4140416 :EIG00041: 0.4140416 0.4898693 0.5276627 0.5291050 0.5557137 :EIG00046: 0.5557137 0.5701467 0.6799596 0.7542208 0.7542208 :EIG00051: 0.7581663 0.7836065 0.8344596 0.8349761 0.8365590 :EIG00056: 0.8484748 0.8484748 0.8574464 0.8574464 0.8592873 :EIG00061: 0.8625122 0.8671917 0.8671917 0.8745631 0.8831168 :EIG00066: 0.8831168 0.9005271 0.9363364 0.9634739 0.9931995 :EIG00071: 1.0110275 1.0594968 1.0801217 1.0869790 1.0869790 :EIG00076: 1.1078575 1.1078575 1.1831222 1.2508894 1.2508894 :EIG00081: 1.2674812 1.3574074 1.4378415 1.4617621 1.4617621 :EIG00086: 1.5264605 1.5313636 1.5703256 1.5762553 1.5762553 :EIG00091: 1.6789305 1.6789305 1.6922098 1.7607679 1.8687690 :EIG00096: 1.9084201 1.9084201 1.9482615 1.9675796 1.9675796 :EIG00101: 1.9687511 1.9910539 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421858 2.00000000 :BAN00039: 39 0.378326 0.439484 2.00000000 :BAN00040: 40 0.401659 0.441206 2.00000000 :BAN00041: 41 0.414042 0.458168 2.00000000 :BAN00042: 42 0.440455 0.494260 2.00000000 :BAN00043: 43 0.451266 0.527665 2.00000000 :BAN00044: 44 0.460394 0.546731 1.98161033 :BAN00045: 45 0.494349 0.557267 1.93406523 :BAN00046: 46 0.496394 0.557267 1.90558648 :BAN00047: 47 0.514573 0.657686 0.09553479 :BAN00048: 48 0.517789 0.681859 0.08322067 :BAN00049: 49 0.593357 0.754221 0.00000000 :BAN00050: 50 0.593824 0.754221 0.00000000 :BAN00051: 51 0.743746 0.835707 0.00000000 :BAN00052: 52 0.783606 0.837032 0.00000000 :BAN00053: 53 0.822438 0.842397 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4239 6.1923 0.0261 2.1185 4.3054 0.0000 1.2945 1.2717 1.1701 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3957 6.1200 0.4813 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.915821 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3915 1.5907 0.3956 0.0566 0.4681 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.835687 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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3525 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.211158 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499099 :PCS004: PARTIAL 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 3.3657 0.0000 0.0459 0.0505 0.0955 0.1921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3259 0.1568 0.3538 :VZZ004: EFG INSIDE SPHERE 4 = 3.503552 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828932771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.136713666 = 26.1700770963 sum_i Sigma_oo(i)*n(i)/2= 81.8957402094 *n/2= 81.8765662169 :EORB -0.696745534932 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243258526 Ry :2S 001: 2S -59.166842704 Ry :2PP001: 2P* -50.869116028 Ry :2P 001: 2P -49.951688233 Ry :3S 001: 3S -5.836353108 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.217 0.000 0.000 -581.217 :1S 002: 1S -860.072600445 Ry :2S 002: 2S -108.204977775 Ry :2PP002: 2P* -96.561539280 Ry :2P 002: 2P -93.874254056 Ry :3S 002: 3S -12.961812306 Ry :3PP002: 3P* -9.050771047 Ry :3P 002: 3P -8.681719883 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544935015 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.627 0.000 0.000 -764.627 :1S 004: 1S -2844.675297417 Ry :2S 004: 2S -451.659461671 Ry :2PP004: 2P* -425.873770738 Ry :2P 004: 2P -395.508417567 Ry :3S 004: 3S -95.664253619 Ry :3PP004: 3P* -84.798297186 Ry :3P 004: 3P -78.879808315 Ry :3DD004: 3D* -59.857979383 Ry :3D 004: 3D -58.591819576 Ry :4S 004: 4S -18.370114236 Ry :4PP004: 4P* -14.373304645 Ry :4P 004: 4P -13.115541684 Ry :4DD004: 4D* -6.567123323 Ry :4D 004: 4D -6.349008142 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865902 0.000000 14883.117246 14888.983148 :RTO002: 2 39.249632 0.000000 34991.569702 35030.819334 :RTO003: 3 15.200845 0.000000 304.050022 319.250867 :RTO004: 4 321.199488 0.000000 350518.816847 350840.016336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430258 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213208 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213432 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0000466 for atom 2 spin 1) 0.0000299 :BIG check (qbig,qrms,qtot) 0.155D-04 0.226D-04 0.299D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10585 DISTAN 0.0000331 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000167 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.1122 Expected 0.0621 Next 0.9593 All 0.0509 :INFO : Bounds 0.120D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 0.112 PRED 0.062 NEXT 0.959 :INFO : DMIXM and Projections 0.104D+00 0.959D+00 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.524D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.898D-04 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213403 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.474720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.618 0.000 0.000 159.618 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 0.000 159.618 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 159.618000000 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 -------- --------- :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 = 0.55082E+00 :EFG001: EFG = 0.86085 *10**21 V / m**2 V20 TOT/SRF= 0.74552 -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 -0.43043 0.00000 0.00000 -0.43043 0.00000 0.00000 0.00000 -0.43043 0.00000 0.00000 -0.43043 0.00000 0.00000 0.00000 0.86085 0.00000 0.00000 0.86085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87160 *10**21 V / m**2 V20 TOT/SRF= -1.62085 -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 0.93580 0.00000 0.00000 0.93580 0.00000 0.00000 0.00000 0.93580 0.00000 0.00000 0.93580 0.00000 0.00000 0.00000 -1.87160 0.00000 0.00000 -1.87160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08209 *10**21 V / m**2 V20 TOT/SRF= 0.93711 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54104 0.00000 0.00000 -0.54104 0.00000 0.00000 0.00000 -0.54104 0.00000 0.00000 -0.54104 0.00000 0.00000 0.00000 1.08209 0.00000 0.00000 1.08209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90242E-01 :EFG004: EFG = 3.51928 *10**21 V / m**2 V20 TOT/SRF= 3.04779 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75964 0.00000 0.00000 -1.75964 0.00000 0.00000 0.00000 -1.75964 0.00000 0.00000 -1.75964 0.00000 0.00000 0.00000 3.51928 0.00000 0.00000 3.51928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.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 885.823 0.000 0.000 885.823 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654366E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654366E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214739E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214739E-02 :DEN : DENSITY INTEGRALS = -19163.460132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05145 -0.29115 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474545 -3.3474545 -3.3433507 -3.3433507 -3.3377554 :EIG00006: -3.3368840 -1.9686475 -1.9684051 -1.9678505 -1.9678505 :EIG00011: -1.9677931 -1.9677931 -1.9676525 -1.9676326 -1.9668199 :EIG00016: -1.9667742 -1.7310382 -1.7143702 -0.7939242 -0.6958082 :EIG00021: -0.5448229 -0.5448229 -0.5184449 -0.5097627 -0.5097627 :EIG00026: -0.4253966 -0.2544857 -0.1729347 0.2470335 0.2824269 :EIG00031: 0.2865219 0.3042955 0.3042955 0.3375214 0.3375214 :EIG00036: 0.3430622 0.3923734 0.4130706 0.4130706 0.4140434 :EIG00041: 0.4140434 0.4898709 0.5276621 0.5291064 0.5557143 :EIG00046: 0.5557143 0.5701463 0.6799596 0.7542210 0.7542210 :EIG00051: 0.7581672 0.7836073 0.8344590 0.8349777 0.8365589 :EIG00056: 0.8484761 0.8484761 0.8574474 0.8574474 0.8592883 :EIG00061: 0.8625128 0.8671927 0.8671927 0.8745642 0.8831181 :EIG00066: 0.8831181 0.9005287 0.9363374 0.9634753 0.9932003 :EIG00071: 1.0110295 1.0594973 1.0801225 1.0869793 1.0869793 :EIG00076: 1.1078583 1.1078583 1.1831234 1.2508898 1.2508898 :EIG00081: 1.2674823 1.3574072 1.4378412 1.4617623 1.4617623 :EIG00086: 1.5264599 1.5313648 1.5703248 1.5762555 1.5762555 :EIG00091: 1.6789315 1.6789315 1.6922090 1.7607683 1.8687694 :EIG00096: 1.9084202 1.9084202 1.9482625 1.9675800 1.9675800 :EIG00101: 1.9687516 1.9910552 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421860 2.00000000 :BAN00039: 39 0.378326 0.439485 2.00000000 :BAN00040: 40 0.401661 0.441207 2.00000000 :BAN00041: 41 0.414043 0.458168 2.00000000 :BAN00042: 42 0.440456 0.494261 2.00000000 :BAN00043: 43 0.451267 0.527665 2.00000000 :BAN00044: 44 0.460394 0.546733 1.98160706 :BAN00045: 45 0.494349 0.557268 1.93406057 :BAN00046: 46 0.496394 0.557268 1.90557720 :BAN00047: 47 0.514573 0.657687 0.09553342 :BAN00048: 48 0.517790 0.681859 0.08322146 :BAN00049: 49 0.593358 0.754221 0.00000000 :BAN00050: 50 0.593824 0.754221 0.00000000 :BAN00051: 51 0.743747 0.835708 0.00000000 :BAN00052: 52 0.783607 0.837033 0.00000000 :BAN00053: 53 0.822439 0.842398 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2956 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.851911 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835609 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209758 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499050 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498404 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829682375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243253972 Ry :2S 001: 2S -59.166839115 Ry :2PP001: 2P* -50.869112283 Ry :2P 001: 2P -49.951684502 Ry :3S 001: 3S -5.836351710 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.270 0.000 0.000 -581.270 :1S 002: 1S -860.072600692 Ry :2S 002: 2S -108.204978614 Ry :2PP002: 2P* -96.561539985 Ry :2P 002: 2P -93.874254779 Ry :3S 002: 3S -12.961815044 Ry :3PP002: 3P* -9.050773782 Ry :3P 002: 3P -8.681722648 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934691 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.479 0.000 0.000 -764.479 :1S 004: 1S -2844.675296427 Ry :2S 004: 2S -451.659460846 Ry :2PP004: 2P* -425.873769886 Ry :2P 004: 2P -395.508416726 Ry :3S 004: 3S -95.664252955 Ry :3PP004: 3P* -84.798296515 Ry :3P 004: 3P -78.879807649 Ry :3DD004: 3D* -59.857978702 Ry :3D 004: 3D -58.591818897 Ry :4S 004: 4S -18.370113476 Ry :4PP004: 4P* -14.373303867 Ry :4P 004: 4P -13.115540885 Ry :4DD004: 4D* -6.567122470 Ry :4D 004: 4D -6.349007281 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866381 0.000000 14883.117414 14888.983795 :RTO002: 2 39.250184 0.000000 34991.569714 35030.819898 :RTO003: 3 15.200845 0.000000 304.050023 319.250868 :RTO004: 4 321.199028 0.000000 350518.816723 350840.015751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265898 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213403 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000536 :DIS : CHARGE DISTANCE ( 0.0003472 for atom 1 spin 1) 0.0001192 :BIG check (qbig,qrms,qtot) 0.116D-03 0.127D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10591 DISTAN 0.0000887 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001528 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 6.7480 Expected 0.9593 Next 0.1241 All 7.6067 :INFO : Bounds 0.521D-01 0.200D+00 0.806D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.909 RED 6.748 PRED 0.959 NEXT 0.124 :INFO : DMIXM and Projections 0.521D-01 0.124D+00 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.700D-04 ANGLE= 112.0 DEGREES :DIRB : |BROYD|= 0.540D-04 |PRATT|= 0.341D-03 ANGLE= 114.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213415 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.650 0.000 0.000 159.650 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 0.000 159.650 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 159.650000000 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 -------- --------- :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 = 0.55082E+00 :EFG001: EFG = 0.86124 *10**21 V / m**2 V20 TOT/SRF= 0.74585 -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 -0.43062 0.00000 0.00000 -0.43062 0.00000 0.00000 0.00000 -0.43062 0.00000 0.00000 -0.43062 0.00000 0.00000 0.00000 0.86124 0.00000 0.00000 0.86124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87166 *10**21 V / m**2 V20 TOT/SRF= -1.62090 -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 0.93583 0.00000 0.00000 0.93583 0.00000 0.00000 0.00000 0.93583 0.00000 0.00000 0.93583 0.00000 0.00000 0.00000 -1.87166 0.00000 0.00000 -1.87166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08213 *10**21 V / m**2 V20 TOT/SRF= 0.93715 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54106 0.00000 0.00000 -0.54106 0.00000 0.00000 0.00000 -0.54106 0.00000 0.00000 -0.54106 0.00000 0.00000 0.00000 1.08213 0.00000 0.00000 1.08213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90241E-01 :EFG004: EFG = 3.51946 *10**21 V / m**2 V20 TOT/SRF= 3.04794 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75973 0.00000 0.00000 -1.75973 0.00000 0.00000 0.00000 -1.75973 0.00000 0.00000 -1.75973 0.00000 0.00000 0.00000 3.51946 0.00000 0.00000 3.51946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.890 0.000 0.000 740.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.882 0.000 0.000 885.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654379E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214744E-02 :DEN : DENSITY INTEGRALS = -19163.460147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05145 -0.29115 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33451 0.96936 -0.63484 v5,v5c,v5x 0.33451 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474541 -3.3474541 -3.3433503 -3.3433503 -3.3377567 :EIG00006: -3.3368852 -1.9686467 -1.9684043 -1.9678496 -1.9678496 :EIG00011: -1.9677923 -1.9677923 -1.9676517 -1.9676317 -1.9668190 :EIG00016: -1.9667734 -1.7310386 -1.7143705 -0.7939246 -0.6958086 :EIG00021: -0.5448233 -0.5448233 -0.5184452 -0.5097631 -0.5097631 :EIG00026: -0.4253969 -0.2544851 -0.1729340 0.2470333 0.2824269 :EIG00031: 0.2865214 0.3042951 0.3042951 0.3375214 0.3375214 :EIG00036: 0.3430624 0.3923740 0.4130709 0.4130709 0.4140430 :EIG00041: 0.4140430 0.4898703 0.5276628 0.5291059 0.5557142 :EIG00046: 0.5557142 0.5701469 0.6799597 0.7542210 0.7542210 :EIG00051: 0.7581670 0.7836071 0.8344594 0.8349774 0.8365589 :EIG00056: 0.8484759 0.8484759 0.8574473 0.8574473 0.8592882 :EIG00061: 0.8625128 0.8671927 0.8671927 0.8745641 0.8831180 :EIG00066: 0.8831180 0.9005283 0.9363373 0.9634750 0.9932001 :EIG00071: 1.0110290 1.0594971 1.0801223 1.0869792 1.0869792 :EIG00076: 1.1078581 1.1078581 1.1831230 1.2508897 1.2508897 :EIG00081: 1.2674820 1.3574073 1.4378413 1.4617623 1.4617623 :EIG00086: 1.5264602 1.5313644 1.5703250 1.5762555 1.5762555 :EIG00091: 1.6789313 1.6789313 1.6922092 1.7607681 1.8687692 :EIG00096: 1.9084202 1.9084202 1.9482622 1.9675799 1.9675799 :EIG00101: 1.9687515 1.9910549 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421859 2.00000000 :BAN00039: 39 0.378326 0.439485 2.00000000 :BAN00040: 40 0.401660 0.441207 2.00000000 :BAN00041: 41 0.414043 0.458168 2.00000000 :BAN00042: 42 0.440456 0.494261 2.00000000 :BAN00043: 43 0.451266 0.527665 2.00000000 :BAN00044: 44 0.460394 0.546732 1.98160875 :BAN00045: 45 0.494349 0.557268 1.93406289 :BAN00046: 46 0.496394 0.557268 1.90558210 :BAN00047: 47 0.514573 0.657687 0.09553411 :BAN00048: 48 0.517790 0.681859 0.08322120 :BAN00049: 49 0.593358 0.754221 0.00000000 :BAN00050: 50 0.593824 0.754221 0.00000000 :BAN00051: 51 0.743747 0.835708 0.00000000 :BAN00052: 52 0.783607 0.837033 0.00000000 :BAN00053: 53 0.822438 0.842398 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2956 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.851403 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835621 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209749 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499050 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498436 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -81.829670978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243255095 Ry :2S 001: 2S -59.166839784 Ry :2PP001: 2P* -50.869113013 Ry :2P 001: 2P -49.951685227 Ry :3S 001: 3S -5.836351886 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.250 0.000 0.000 -581.250 :1S 002: 1S -860.072601389 Ry :2S 002: 2S -108.204978898 Ry :2PP002: 2P* -96.561540357 Ry :2P 002: 2P -93.874255139 Ry :3S 002: 3S -12.961814202 Ry :3PP002: 3P* -9.050772943 Ry :3P 002: 3P -8.681721792 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544934231 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.531 0.000 0.000 -764.531 :1S 004: 1S -2844.675296192 Ry :2S 004: 2S -451.659460588 Ry :2PP004: 2P* -425.873769630 Ry :2P 004: 2P -395.508416469 Ry :3S 004: 3S -95.664252704 Ry :3PP004: 3P* -84.798296263 Ry :3P 004: 3P -78.879807399 Ry :3DD004: 3D* -59.857978448 Ry :3D 004: 3D -58.591818644 Ry :4S 004: 4S -18.370113353 Ry :4PP004: 4P* -14.373303754 Ry :4P 004: 4P -13.115540785 Ry :4DD004: 4D* -6.567122402 Ry :4D 004: 4D -6.349007218 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866381 0.000000 14883.117319 14888.983700 :RTO002: 2 39.250161 0.000000 34991.569698 35030.819859 :RTO003: 3 15.200842 0.000000 304.050022 319.250864 :RTO004: 4 321.199005 0.000000 350518.816787 350840.015792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213314 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213415 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0003429 for atom 1 spin 1) 0.0001179 :BIG check (qbig,qrms,qtot) 0.114D-03 0.125D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10589 DISTAN 0.0000896 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001531 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0059 Expected 0.1241 Next 0.0707 All 1.0019 :INFO : Bounds 0.520D-01 0.200D+00 0.142D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 1.006 PRED 0.124 NEXT 0.071 :INFO : DMIXM and Projections 0.520D-01 0.707D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.704D-04 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.333D-03 |PRATT|= 0.341D-03 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213333 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.640 0.000 0.000 159.640 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.351 0.000 0.000 121.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.640 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.640000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.351000000 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 = 0.55082E+00 :EFG001: EFG = 0.85837 *10**21 V / m**2 V20 TOT/SRF= 0.74337 -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 -0.42918 0.00000 0.00000 -0.42918 0.00000 0.00000 0.00000 -0.42918 0.00000 0.00000 -0.42918 0.00000 0.00000 0.00000 0.85837 0.00000 0.00000 0.85837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87102 *10**21 V / m**2 V20 TOT/SRF= -1.62035 -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 0.93551 0.00000 0.00000 0.93551 0.00000 0.00000 0.00000 0.93551 0.00000 0.00000 0.93551 0.00000 0.00000 0.00000 -1.87102 0.00000 0.00000 -1.87102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08181 *10**21 V / m**2 V20 TOT/SRF= 0.93687 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54090 0.00000 0.00000 -0.54090 0.00000 0.00000 0.00000 -0.54090 0.00000 0.00000 -0.54090 0.00000 0.00000 0.00000 1.08181 0.00000 0.00000 1.08181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90245E-01 :EFG004: EFG = 3.51828 *10**21 V / m**2 V20 TOT/SRF= 3.04692 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75914 0.00000 0.00000 -1.75914 0.00000 0.00000 0.00000 -1.75914 0.00000 0.00000 -1.75914 0.00000 0.00000 0.00000 3.51828 0.00000 0.00000 3.51828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.092 0.000 0.000 741.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.500 0.000 0.000 885.500 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558413E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654287E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654287E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214712E-02 :DEN : DENSITY INTEGRALS = -19163.459875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474590 -3.3474590 -3.3433552 -3.3433552 -3.3377504 :EIG00006: -3.3368789 -1.9686515 -1.9684091 -1.9678545 -1.9678545 :EIG00011: -1.9677972 -1.9677972 -1.9676566 -1.9676366 -1.9668240 :EIG00016: -1.9667783 -1.7310369 -1.7143689 -0.7939226 -0.6958064 :EIG00021: -0.5448206 -0.5448206 -0.5184436 -0.5097607 -0.5097607 :EIG00026: -0.4253954 -0.2544888 -0.1729379 0.2470344 0.2824263 :EIG00031: 0.2865245 0.3042974 0.3042974 0.3375208 0.3375208 :EIG00036: 0.3430602 0.3923684 0.4130689 0.4130689 0.4140449 :EIG00041: 0.4140449 0.4898734 0.5276564 0.5291084 0.5557141 :EIG00046: 0.5557141 0.5701406 0.6799594 0.7542204 0.7542204 :EIG00051: 0.7581685 0.7836080 0.8344562 0.8349785 0.8365587 :EIG00056: 0.8484766 0.8484766 0.8574471 0.8574471 0.8592880 :EIG00061: 0.8625123 0.8671923 0.8671923 0.8745640 0.8831184 :EIG00066: 0.8831184 0.9005310 0.9363375 0.9634771 0.9932010 :EIG00071: 1.0110322 1.0594978 1.0801235 1.0869794 1.0869794 :EIG00076: 1.1078591 1.1078591 1.1831254 1.2508898 1.2508898 :EIG00081: 1.2674838 1.3574071 1.4378410 1.4617623 1.4617623 :EIG00086: 1.5264581 1.5313669 1.5703237 1.5762556 1.5762556 :EIG00091: 1.6789327 1.6789327 1.6922080 1.7607691 1.8687706 :EIG00096: 1.9084205 1.9084205 1.9482645 1.9675807 1.9675807 :EIG00101: 1.9687527 1.9910566 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421861 2.00000000 :BAN00039: 39 0.378326 0.439485 2.00000000 :BAN00040: 40 0.401662 0.441207 2.00000000 :BAN00041: 41 0.414045 0.458165 2.00000000 :BAN00042: 42 0.440455 0.494264 2.00000000 :BAN00043: 43 0.451266 0.527659 2.00000000 :BAN00044: 44 0.460393 0.546734 1.98160354 :BAN00045: 45 0.494345 0.557268 1.93406043 :BAN00046: 46 0.496393 0.557268 1.90556835 :BAN00047: 47 0.514570 0.657686 0.09553845 :BAN00048: 48 0.517788 0.681858 0.08322923 :BAN00049: 49 0.593355 0.754220 0.00000000 :BAN00050: 50 0.593822 0.754220 0.00000000 :BAN00051: 51 0.743746 0.835709 0.00000000 :BAN00052: 52 0.783608 0.837034 0.00000000 :BAN00053: 53 0.822439 0.842399 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2956 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.854844 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835459 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209806 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499048 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498233 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829768359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251572 Ry :2S 001: 2S -59.166839324 Ry :2PP001: 2P* -50.869112181 Ry :2P 001: 2P -49.951684428 Ry :3S 001: 3S -5.836352981 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.388 0.000 0.000 -581.388 :1S 002: 1S -860.072594710 Ry :2S 002: 2S -108.204975388 Ry :2PP002: 2P* -96.561536183 Ry :2P 002: 2P -93.874251052 Ry :3S 002: 3S -12.961819139 Ry :3PP002: 3P* -9.050777860 Ry :3P 002: 3P -8.681726831 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544937649 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.195 0.000 0.000 -764.195 :1S 004: 1S -2844.675298830 Ry :2S 004: 2S -451.659463342 Ry :2PP004: 2P* -425.873772379 Ry :2P 004: 2P -395.508419221 Ry :3S 004: 3S -95.664255332 Ry :3PP004: 3P* -84.798298901 Ry :3P 004: 3P -78.879810020 Ry :3DD004: 3D* -59.857981106 Ry :3D 004: 3D -58.591821297 Ry :4S 004: 4S -18.370114995 Ry :4PP004: 4P* -14.373305317 Ry :4P 004: 4P -13.115542249 Ry :4DD004: 4D* -6.567123634 Ry :4D 004: 4D -6.349008414 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866384 0.000000 14883.118083 14888.984467 :RTO002: 2 39.250311 0.000000 34991.569844 35030.820155 :RTO003: 3 15.200862 0.000000 304.050026 319.250888 :RTO004: 4 321.199171 0.000000 350518.816278 350840.015450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213354 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213333 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0003468 for atom 1 spin 1) 0.0001215 :BIG check (qbig,qrms,qtot) 0.116D-03 0.127D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10604 DISTAN 0.0000829 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001480 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.9462 Expected 0.0707 Next 0.0470 All 0.9651 :INFO : Bounds 0.539D-01 0.200D+00 0.213D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.946 PRED 0.071 NEXT 0.047 :INFO : DMIXM and Projections 0.539D-01 0.470D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.674D-04 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.341D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481247 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.704 0.000 0.000 159.704 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.305 0.000 0.000 121.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.704 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.305000000 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 = 0.55082E+00 :EFG001: EFG = 0.85633 *10**21 V / m**2 V20 TOT/SRF= 0.74161 -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 -0.42817 0.00000 0.00000 -0.42817 0.00000 0.00000 0.00000 -0.42817 0.00000 0.00000 -0.42817 0.00000 0.00000 0.00000 0.85633 0.00000 0.00000 0.85633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87057 *10**21 V / m**2 V20 TOT/SRF= -1.61996 -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 0.93529 0.00000 0.00000 0.93529 0.00000 0.00000 0.00000 0.93529 0.00000 0.00000 0.93529 0.00000 0.00000 0.00000 -1.87057 0.00000 0.00000 -1.87057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08159 *10**21 V / m**2 V20 TOT/SRF= 0.93669 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 1.08159 0.00000 0.00000 1.08159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90247E-01 :EFG004: EFG = 3.51768 *10**21 V / m**2 V20 TOT/SRF= 3.04640 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75884 0.00000 0.00000 -1.75884 0.00000 0.00000 0.00000 -1.75884 0.00000 0.00000 -1.75884 0.00000 0.00000 0.00000 3.51768 0.00000 0.00000 3.51768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.184 0.000 0.000 741.184 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.329 0.000 0.000 885.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :DEN : DENSITY INTEGRALS = -19163.459574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474625 -3.3474625 -3.3433588 -3.3433588 -3.3377472 :EIG00006: -3.3368757 -1.9686528 -1.9684104 -1.9678559 -1.9678559 :EIG00011: -1.9677985 -1.9677985 -1.9676579 -1.9676379 -1.9668253 :EIG00016: -1.9667796 -1.7310372 -1.7143694 -0.7939226 -0.6958063 :EIG00021: -0.5448204 -0.5448204 -0.5184438 -0.5097605 -0.5097605 :EIG00026: -0.4253956 -0.2544899 -0.1729390 0.2470344 0.2824265 :EIG00031: 0.2865252 0.3042976 0.3042976 0.3375207 0.3375207 :EIG00036: 0.3430588 0.3923651 0.4130683 0.4130683 0.4140449 :EIG00041: 0.4140449 0.4898752 0.5276523 0.5291098 0.5557142 :EIG00046: 0.5557142 0.5701364 0.6799593 0.7542202 0.7542202 :EIG00051: 0.7581689 0.7836078 0.8344546 0.8349775 0.8365587 :EIG00056: 0.8484755 0.8484755 0.8574456 0.8574456 0.8592866 :EIG00061: 0.8625110 0.8671906 0.8671906 0.8745626 0.8831171 :EIG00066: 0.8831171 0.9005316 0.9363365 0.9634773 0.9932009 :EIG00071: 1.0110328 1.0594981 1.0801239 1.0869795 1.0869795 :EIG00076: 1.1078592 1.1078592 1.1831264 1.2508897 1.2508897 :EIG00081: 1.2674845 1.3574073 1.4378414 1.4617623 1.4617623 :EIG00086: 1.5264574 1.5313678 1.5703238 1.5762558 1.5762558 :EIG00091: 1.6789331 1.6789331 1.6922083 1.7607697 1.8687716 :EIG00096: 1.9084210 1.9084210 1.9482655 1.9675811 1.9675811 :EIG00101: 1.9687532 1.9910568 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369592 0.421861 2.00000000 :BAN00039: 39 0.378325 0.439485 2.00000000 :BAN00040: 40 0.401662 0.441207 2.00000000 :BAN00041: 41 0.414045 0.458163 2.00000000 :BAN00042: 42 0.440455 0.494266 2.00000000 :BAN00043: 43 0.451267 0.527655 2.00000000 :BAN00044: 44 0.460392 0.546735 1.98160115 :BAN00045: 45 0.494343 0.557268 1.93402570 :BAN00046: 46 0.496393 0.557268 1.90559666 :BAN00047: 47 0.514567 0.657686 0.09554204 :BAN00048: 48 0.517787 0.681858 0.08323445 :BAN00049: 49 0.593353 0.754220 0.00000000 :BAN00050: 50 0.593820 0.754220 0.00000000 :BAN00051: 51 0.743746 0.835708 0.00000000 :BAN00052: 52 0.783608 0.837033 0.00000000 :BAN00053: 53 0.822438 0.842398 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.856926 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835308 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209834 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499048 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498113 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829828339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251678 Ry :2S 001: 2S -59.166841320 Ry :2PP001: 2P* -50.869113981 Ry :2P 001: 2P -49.951686245 Ry :3S 001: 3S -5.836354386 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.458 0.000 0.000 -581.458 :1S 002: 1S -860.072588353 Ry :2S 002: 2S -108.204971189 Ry :2PP002: 2P* -96.561531539 Ry :2P 002: 2P -93.874246466 Ry :3S 002: 3S -12.961820458 Ry :3PP002: 3P* -9.050779163 Ry :3P 002: 3P -8.681728212 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940471 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.044 0.000 0.000 -764.044 :1S 004: 1S -2844.675302207 Ry :2S 004: 2S -451.659466744 Ry :2PP004: 2P* -425.873775788 Ry :2P 004: 2P -395.508422629 Ry :3S 004: 3S -95.664258595 Ry :3PP004: 3P* -84.798302173 Ry :3P 004: 3P -78.879813277 Ry :3DD004: 3D* -59.857984395 Ry :3D 004: 3D -58.591824581 Ry :4S 004: 4S -18.370117590 Ry :4PP004: 4P* -14.373307860 Ry :4P 004: 4P -13.115544729 Ry :4DD004: 4D* -6.567125962 Ry :4D 004: 4D -6.349010719 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866381 0.000000 14883.118635 14888.985016 :RTO002: 2 39.250375 0.000000 34991.569976 35030.820351 :RTO003: 3 15.200873 0.000000 304.050027 319.250900 :RTO004: 4 321.199292 0.000000 350518.815905 350840.015197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000854 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000432 :DIS : CHARGE DISTANCE ( 0.0003380 for atom 1 spin 1) 0.0001208 :BIG check (qbig,qrms,qtot) 0.113D-03 0.124D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10613 DISTAN 0.0000790 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001433 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9605 Expected 0.0470 Next 0.0489 All 0.9676 :INFO : Bounds 0.557D-01 0.200D+00 0.204D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.890 RED 0.960 PRED 0.047 NEXT 0.049 :INFO : DMIXM and Projections 0.557D-01 0.489D-01 :DIRP : |BROYD|= 0.415D-05 |PRATT|= 0.663D-04 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.771D-05 |PRATT|= 0.341D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4250970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.726 0.000 0.000 159.726 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.285 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.726 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.726000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.285000000 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 = 0.55082E+00 :EFG001: EFG = 0.85625 *10**21 V / m**2 V20 TOT/SRF= 0.74153 -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 -0.42812 0.00000 0.00000 -0.42812 0.00000 0.00000 0.00000 -0.42812 0.00000 0.00000 -0.42812 0.00000 0.00000 0.00000 0.85625 0.00000 0.00000 0.85625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87057 *10**21 V / m**2 V20 TOT/SRF= -1.61996 -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 0.93529 0.00000 0.00000 0.93529 0.00000 0.00000 0.00000 0.93529 0.00000 0.00000 0.93529 0.00000 0.00000 0.00000 -1.87057 0.00000 0.00000 -1.87057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08159 *10**21 V / m**2 V20 TOT/SRF= 0.93668 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 1.08159 0.00000 0.00000 1.08159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90247E-01 :EFG004: EFG = 3.51770 *10**21 V / m**2 V20 TOT/SRF= 3.04642 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75885 0.00000 0.00000 -1.75885 0.00000 0.00000 0.00000 -1.75885 0.00000 0.00000 -1.75885 0.00000 0.00000 0.00000 3.51770 0.00000 0.00000 3.51770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 885.336 0.000 0.000 885.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558570E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214689E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214689E-02 :DEN : DENSITY INTEGRALS = -19163.459554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474626 -3.3474626 -3.3433589 -3.3433589 -3.3377472 :EIG00006: -3.3368757 -1.9686526 -1.9684102 -1.9678557 -1.9678557 :EIG00011: -1.9677984 -1.9677984 -1.9676577 -1.9676377 -1.9668251 :EIG00016: -1.9667794 -1.7310374 -1.7143696 -0.7939228 -0.6958065 :EIG00021: -0.5448206 -0.5448206 -0.5184440 -0.5097607 -0.5097607 :EIG00026: -0.4253957 -0.2544898 -0.1729389 0.2470343 0.2824266 :EIG00031: 0.2865250 0.3042974 0.3042974 0.3375208 0.3375208 :EIG00036: 0.3430588 0.3923651 0.4130684 0.4130684 0.4140448 :EIG00041: 0.4140448 0.4898752 0.5276522 0.5291098 0.5557143 :EIG00046: 0.5557143 0.5701363 0.6799593 0.7542203 0.7542203 :EIG00051: 0.7581688 0.7836077 0.8344546 0.8349773 0.8365588 :EIG00056: 0.8484753 0.8484753 0.8574454 0.8574454 0.8592864 :EIG00061: 0.8625109 0.8671904 0.8671904 0.8745624 0.8831169 :EIG00066: 0.8831169 0.9005315 0.9363363 0.9634772 0.9932008 :EIG00071: 1.0110327 1.0594981 1.0801239 1.0869795 1.0869795 :EIG00076: 1.1078591 1.1078591 1.1831263 1.2508897 1.2508897 :EIG00081: 1.2674844 1.3574073 1.4378414 1.4617622 1.4617622 :EIG00086: 1.5264574 1.5313677 1.5703239 1.5762558 1.5762558 :EIG00091: 1.6789330 1.6789330 1.6922085 1.7607697 1.8687716 :EIG00096: 1.9084210 1.9084210 1.9482655 1.9675811 1.9675811 :EIG00101: 1.9687532 1.9910567 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369592 0.421861 2.00000000 :BAN00039: 39 0.378325 0.439485 2.00000000 :BAN00040: 40 0.401662 0.441207 2.00000000 :BAN00041: 41 0.414045 0.458163 2.00000000 :BAN00042: 42 0.440455 0.494266 2.00000000 :BAN00043: 43 0.451267 0.527655 2.00000000 :BAN00044: 44 0.460393 0.546735 1.98160114 :BAN00045: 45 0.494343 0.557268 1.93402567 :BAN00046: 46 0.496393 0.557268 1.90559659 :BAN00047: 47 0.514567 0.657686 0.09554210 :BAN00048: 48 0.517787 0.681858 0.08323449 :BAN00049: 49 0.593353 0.754220 0.00000000 :BAN00050: 50 0.593820 0.754220 0.00000000 :BAN00051: 51 0.743746 0.835708 0.00000000 :BAN00052: 52 0.783608 0.837033 0.00000000 :BAN00053: 53 0.822438 0.842398 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.856956 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835299 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209833 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499048 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498111 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829829662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243251873 Ry :2S 001: 2S -59.166841570 Ry :2PP001: 2P* -50.869114229 Ry :2P 001: 2P -49.951686493 Ry :3S 001: 3S -5.836354465 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.457 0.000 0.000 -581.457 :1S 002: 1S -860.072587979 Ry :2S 002: 2S -108.204970882 Ry :2PP002: 2P* -96.561531219 Ry :2P 002: 2P -93.874246148 Ry :3S 002: 3S -12.961820278 Ry :3PP002: 3P* -9.050778982 Ry :3P 002: 3P -8.681728032 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940629 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.050 0.000 0.000 -764.050 :1S 004: 1S -2844.675302481 Ry :2S 004: 2S -451.659467009 Ry :2PP004: 2P* -425.873776056 Ry :2P 004: 2P -395.508422896 Ry :3S 004: 3S -95.664258845 Ry :3PP004: 3P* -84.798302424 Ry :3P 004: 3P -78.879813528 Ry :3DD004: 3D* -59.857984647 Ry :3D 004: 3D -58.591824833 Ry :4S 004: 4S -18.370117825 Ry :4PP004: 4P* -14.373308095 Ry :4P 004: 4P -13.115544963 Ry :4DD004: 4D* -6.567126194 Ry :4D 004: 4D -6.349010951 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866380 0.000000 14883.118653 14888.985033 :RTO002: 2 39.250372 0.000000 34991.569987 35030.820359 :RTO003: 3 15.200873 0.000000 304.050027 319.250900 :RTO004: 4 321.199295 0.000000 350518.815888 350840.015184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213381 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4250970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0003367 for atom 1 spin 1) 0.0001203 :BIG check (qbig,qrms,qtot) 0.112D-03 0.124D-03 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10613 DISTAN 0.0000789 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001430 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9982 Expected 0.0489 Next 0.0468 All 0.9981 :INFO : Bounds 0.558D-01 0.200D+00 0.214D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 0.998 PRED 0.049 NEXT 0.047 :INFO : DMIXM and Projections 0.558D-01 0.468D-01 :DIRP : |BROYD|= 0.338D-04 |PRATT|= 0.663D-04 ANGLE= 111.0 DEGREES :DIRB : |BROYD|= 0.573D-04 |PRATT|= 0.341D-03 ANGLE= 104.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213278 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.723 0.000 0.000 159.723 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 0.000 159.723 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 159.723000000 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 -------- --------- :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 = 0.55082E+00 :EFG001: EFG = 0.85694 *10**21 V / m**2 V20 TOT/SRF= 0.74213 -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 -0.42847 0.00000 0.00000 -0.42847 0.00000 0.00000 0.00000 -0.42847 0.00000 0.00000 -0.42847 0.00000 0.00000 0.00000 0.85694 0.00000 0.00000 0.85694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87050 *10**21 V / m**2 V20 TOT/SRF= -1.61990 -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 0.93525 0.00000 0.00000 0.93525 0.00000 0.00000 0.00000 0.93525 0.00000 0.00000 0.93525 0.00000 0.00000 0.00000 -1.87050 0.00000 0.00000 -1.87050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08160 *10**21 V / m**2 V20 TOT/SRF= 0.93669 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 1.08160 0.00000 0.00000 1.08160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90247E-01 :EFG004: EFG = 3.51735 *10**21 V / m**2 V20 TOT/SRF= 3.04611 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75867 0.00000 0.00000 -1.75867 0.00000 0.00000 0.00000 -1.75867 0.00000 0.00000 -1.75867 0.00000 0.00000 0.00000 3.51735 0.00000 0.00000 3.51735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 885.290 0.000 0.000 885.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654232E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654232E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214696E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214696E-02 :DEN : DENSITY INTEGRALS = -19163.459617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474625 -3.3474625 -3.3433588 -3.3433588 -3.3377473 :EIG00006: -3.3368758 -1.9686527 -1.9684103 -1.9678558 -1.9678558 :EIG00011: -1.9677985 -1.9677985 -1.9676578 -1.9676378 -1.9668252 :EIG00016: -1.9667796 -1.7310367 -1.7143688 -0.7939220 -0.6958056 :EIG00021: -0.5448198 -0.5448198 -0.5184433 -0.5097599 -0.5097599 :EIG00026: -0.4253951 -0.2544902 -0.1729392 0.2470348 0.2824264 :EIG00031: 0.2865258 0.3042982 0.3042982 0.3375206 0.3375206 :EIG00036: 0.3430589 0.3923650 0.4130682 0.4130682 0.4140455 :EIG00041: 0.4140455 0.4898751 0.5276523 0.5291098 0.5557141 :EIG00046: 0.5557141 0.5701364 0.6799594 0.7542203 0.7542203 :EIG00051: 0.7581691 0.7836081 0.8344544 0.8349780 0.8365587 :EIG00056: 0.8484760 0.8484760 0.8574460 0.8574460 0.8592870 :EIG00061: 0.8625113 0.8671910 0.8671910 0.8745630 0.8831175 :EIG00066: 0.8831175 0.9005322 0.9363368 0.9634778 0.9932012 :EIG00071: 1.0110334 1.0594982 1.0801242 1.0869797 1.0869797 :EIG00076: 1.1078595 1.1078595 1.1831267 1.2508900 1.2508900 :EIG00081: 1.2674849 1.3574071 1.4378413 1.4617625 1.4617625 :EIG00086: 1.5264573 1.5313682 1.5703238 1.5762558 1.5762558 :EIG00091: 1.6789335 1.6789335 1.6922079 1.7607697 1.8687716 :EIG00096: 1.9084210 1.9084210 1.9482657 1.9675813 1.9675813 :EIG00101: 1.9687533 1.9910572 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369592 0.421862 2.00000000 :BAN00039: 39 0.378325 0.439485 2.00000000 :BAN00040: 40 0.401663 0.441207 2.00000000 :BAN00041: 41 0.414045 0.458163 2.00000000 :BAN00042: 42 0.440455 0.494266 2.00000000 :BAN00043: 43 0.451266 0.527655 2.00000000 :BAN00044: 44 0.460392 0.546735 1.98160113 :BAN00045: 45 0.494343 0.557267 1.93402596 :BAN00046: 46 0.496393 0.557267 1.90559665 :BAN00047: 47 0.514567 0.657686 0.09554193 :BAN00048: 48 0.517787 0.681858 0.08323432 :BAN00049: 49 0.593353 0.754220 0.00000000 :BAN00050: 50 0.593820 0.754220 0.00000000 :BAN00051: 51 0.743746 0.835709 0.00000000 :BAN00052: 52 0.783608 0.837033 0.00000000 :BAN00053: 53 0.822438 0.842398 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.856885 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835348 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209838 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499048 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5694 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498105 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829812612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243252118 Ry :2S 001: 2S -59.166841272 Ry :2PP001: 2P* -50.869113977 Ry :2P 001: 2P -49.951686237 Ry :3S 001: 3S -5.836354388 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.469 0.000 0.000 -581.469 :1S 002: 1S -860.072588875 Ry :2S 002: 2S -108.204971438 Ry :2PP002: 2P* -96.561531838 Ry :2P 002: 2P -93.874246759 Ry :3S 002: 3S -12.961820362 Ry :3PP002: 3P* -9.050779079 Ry :3P 002: 3P -8.681728129 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544939968 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.010 0.000 0.000 -764.010 :1S 004: 1S -2844.675301698 Ry :2S 004: 2S -451.659466335 Ry :2PP004: 2P* -425.873775361 Ry :2P 004: 2P -395.508422209 Ry :3S 004: 3S -95.664258301 Ry :3PP004: 3P* -84.798301874 Ry :3P 004: 3P -78.879812983 Ry :3DD004: 3D* -59.857984089 Ry :3D 004: 3D -58.591824276 Ry :4S 004: 4S -18.370117286 Ry :4PP004: 4P* -14.373307550 Ry :4P 004: 4P -13.115544411 Ry :4DD004: 4D* -6.567125625 Ry :4D 004: 4D -6.349010380 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866383 0.000000 14883.118602 14888.984984 :RTO002: 2 39.250381 0.000000 34991.569872 35030.820253 :RTO003: 3 15.200874 0.000000 304.050027 319.250901 :RTO004: 4 321.199304 0.000000 350518.816000 350840.015303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8266020 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213278 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000428 :DIS : CHARGE DISTANCE ( 0.0003395 for atom 1 spin 1) 0.0001216 :BIG check (qbig,qrms,qtot) 0.113D-03 0.125D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10614 DISTAN 0.0000796 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001435 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 1.0069 Expected 0.0468 Next 0.0439 All 1.0039 :INFO : Bounds 0.556D-01 0.200D+00 0.228D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.888 RED 1.007 PRED 0.047 NEXT 0.044 :INFO : DMIXM and Projections 0.556D-01 0.439D-01 :DIRP : |BROYD|= 0.347D-04 |PRATT|= 0.667D-04 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.606D-04 |PRATT|= 0.341D-03 ANGLE= 79.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213268 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.740 0.000 0.000 159.740 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.280 0.000 0.000 121.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.740 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.280000000 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 = 0.55082E+00 :EFG001: EFG = 0.85760 *10**21 V / m**2 V20 TOT/SRF= 0.74270 -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 -0.42880 0.00000 0.00000 -0.42880 0.00000 0.00000 0.00000 -0.42880 0.00000 0.00000 -0.42880 0.00000 0.00000 0.00000 0.85760 0.00000 0.00000 0.85760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87039 *10**21 V / m**2 V20 TOT/SRF= -1.61980 -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 0.93519 0.00000 0.00000 0.93519 0.00000 0.00000 0.00000 0.93519 0.00000 0.00000 0.93519 0.00000 0.00000 0.00000 -1.87039 0.00000 0.00000 -1.87039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08160 *10**21 V / m**2 V20 TOT/SRF= 0.93669 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 -0.54080 0.00000 0.00000 -0.54080 0.00000 0.00000 0.00000 1.08160 0.00000 0.00000 1.08160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90247E-01 :EFG004: EFG = 3.51690 *10**21 V / m**2 V20 TOT/SRF= 3.04573 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75845 0.00000 0.00000 -1.75845 0.00000 0.00000 0.00000 -1.75845 0.00000 0.00000 -1.75845 0.00000 0.00000 0.00000 3.51690 0.00000 0.00000 3.51690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.213 0.000 0.000 741.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.291 0.000 0.000 885.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558533E-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 0.4214703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214703E-02 :DEN : DENSITY INTEGRALS = -19163.459580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474625 -3.3474625 -3.3433588 -3.3433588 -3.3377473 :EIG00006: -3.3368758 -1.9686509 -1.9684086 -1.9678541 -1.9678541 :EIG00011: -1.9677968 -1.9677968 -1.9676560 -1.9676361 -1.9668236 :EIG00016: -1.9667779 -1.7310373 -1.7143695 -0.7939225 -0.6958061 :EIG00021: -0.5448203 -0.5448203 -0.5184438 -0.5097605 -0.5097605 :EIG00026: -0.4253954 -0.2544893 -0.1729382 0.2470347 0.2824271 :EIG00031: 0.2865254 0.3042978 0.3042978 0.3375212 0.3375212 :EIG00036: 0.3430591 0.3923654 0.4130689 0.4130689 0.4140451 :EIG00041: 0.4140451 0.4898754 0.5276525 0.5291101 0.5557146 :EIG00046: 0.5557146 0.5701365 0.6799597 0.7542208 0.7542208 :EIG00051: 0.7581689 0.7836077 0.8344547 0.8349771 0.8365590 :EIG00056: 0.8484751 0.8484751 0.8574453 0.8574453 0.8592862 :EIG00061: 0.8625108 0.8671902 0.8671902 0.8745622 0.8831166 :EIG00066: 0.8831166 0.9005319 0.9363362 0.9634775 0.9932010 :EIG00071: 1.0110330 1.0594985 1.0801242 1.0869799 1.0869799 :EIG00076: 1.1078595 1.1078595 1.1831267 1.2508902 1.2508902 :EIG00081: 1.2674850 1.3574072 1.4378417 1.4617627 1.4617627 :EIG00086: 1.5264581 1.5313684 1.5703246 1.5762561 1.5762561 :EIG00091: 1.6789335 1.6789335 1.6922083 1.7607699 1.8687719 :EIG00096: 1.9084214 1.9084214 1.9482656 1.9675815 1.9675815 :EIG00101: 1.9687533 1.9910571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369593 0.421861 2.00000000 :BAN00039: 39 0.378325 0.439485 2.00000000 :BAN00040: 40 0.401662 0.441207 2.00000000 :BAN00041: 41 0.414045 0.458164 2.00000000 :BAN00042: 42 0.440455 0.494266 2.00000000 :BAN00043: 43 0.451267 0.527655 2.00000000 :BAN00044: 44 0.460393 0.546736 1.98160120 :BAN00045: 45 0.494343 0.557268 1.93402596 :BAN00046: 46 0.496393 0.557268 1.90559666 :BAN00047: 47 0.514568 0.657686 0.09554196 :BAN00048: 48 0.517788 0.681859 0.08323421 :BAN00049: 49 0.593353 0.754221 0.00000000 :BAN00050: 50 0.593820 0.754221 0.00000000 :BAN00051: 51 0.743747 0.835708 0.00000000 :BAN00052: 52 0.783608 0.837032 0.00000000 :BAN00053: 53 0.822438 0.842397 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.856899 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835381 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209837 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498089 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829777678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243253888 Ry :2S 001: 2S -59.166842398 Ry :2PP001: 2P* -50.869115184 Ry :2P 001: 2P -49.951687438 Ry :3S 001: 3S -5.836354417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.471 0.000 0.000 -581.471 :1S 002: 1S -860.072587547 Ry :2S 002: 2S -108.204969894 Ry :2PP002: 2P* -96.561530335 Ry :2P 002: 2P -93.874245250 Ry :3S 002: 3S -12.961818585 Ry :3PP002: 3P* -9.050777318 Ry :3P 002: 3P -8.681726371 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940117 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.013 0.000 0.000 -764.013 :1S 004: 1S -2844.675302636 Ry :2S 004: 2S -451.659467398 Ry :2PP004: 2P* -425.873776400 Ry :2P 004: 2P -395.508423256 Ry :3S 004: 3S -95.664259511 Ry :3PP004: 3P* -84.798303076 Ry :3P 004: 3P -78.879814190 Ry :3DD004: 3D* -59.857985281 Ry :3D 004: 3D -58.591825471 Ry :4S 004: 4S -18.370118449 Ry :4PP004: 4P* -14.373308700 Ry :4P 004: 4P -13.115545547 Ry :4DD004: 4D* -6.567126726 Ry :4D 004: 4D -6.349011475 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866379 0.000000 14883.118632 14888.985011 :RTO002: 2 39.250364 0.000000 34991.569746 35030.820110 :RTO003: 3 15.200874 0.000000 304.050026 319.250900 :RTO004: 4 321.199343 0.000000 350518.816076 350840.015419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213268 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0003354 for atom 1 spin 1) 0.0001196 :BIG check (qbig,qrms,qtot) 0.112D-03 0.123D-03 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10616 DISTAN 0.0000802 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001426 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 1.0000 Expected 0.0439 Next 0.0406 All 0.9940 :INFO : Bounds 0.559D-01 0.200D+00 0.246D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 1.000 PRED 0.044 NEXT 0.041 :INFO : DMIXM and Projections 0.559D-01 0.406D-01 :DIRP : |BROYD|= 0.168D-04 |PRATT|= 0.674D-04 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.524D-04 |PRATT|= 0.341D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.742 0.000 0.000 159.742 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.278 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.742 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.278000000 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 = 0.55082E+00 :EFG001: EFG = 0.85764 *10**21 V / m**2 V20 TOT/SRF= 0.74274 -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 -0.42882 0.00000 0.00000 -0.42882 0.00000 0.00000 0.00000 -0.42882 0.00000 0.00000 -0.42882 0.00000 0.00000 0.00000 0.85764 0.00000 0.00000 0.85764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87034 *10**21 V / m**2 V20 TOT/SRF= -1.61976 -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 0.93517 0.00000 0.00000 0.93517 0.00000 0.00000 0.00000 0.93517 0.00000 0.00000 0.93517 0.00000 0.00000 0.00000 -1.87034 0.00000 0.00000 -1.87034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08158 *10**21 V / m**2 V20 TOT/SRF= 0.93667 -0.09370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 -0.54079 0.00000 0.00000 -0.54079 0.00000 0.00000 0.00000 1.08158 0.00000 0.00000 1.08158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90246E-01 :EFG004: EFG = 3.51668 *10**21 V / m**2 V20 TOT/SRF= 3.04554 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75834 0.00000 0.00000 -1.75834 0.00000 0.00000 0.00000 -1.75834 0.00000 0.00000 -1.75834 0.00000 0.00000 0.00000 3.51668 0.00000 0.00000 3.51668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.172 0.000 0.000 741.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.370 0.000 0.000 885.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558513E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654232E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654232E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214706E-02 :DEN : DENSITY INTEGRALS = -19163.459497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474619 -3.3474619 -3.3433582 -3.3433582 -3.3377463 :EIG00006: -3.3368748 -1.9686485 -1.9684062 -1.9678517 -1.9678517 :EIG00011: -1.9677944 -1.9677944 -1.9676536 -1.9676337 -1.9668212 :EIG00016: -1.9667755 -1.7310393 -1.7143714 -0.7939242 -0.6958080 :EIG00021: -0.5448223 -0.5448223 -0.5184454 -0.5097623 -0.5097623 :EIG00026: -0.4253969 -0.2544873 -0.1729363 0.2470340 0.2824284 :EIG00031: 0.2865237 0.3042961 0.3042961 0.3375225 0.3375225 :EIG00036: 0.3430597 0.3923668 0.4130706 0.4130706 0.4140436 :EIG00041: 0.4140436 0.4898767 0.5276534 0.5291111 0.5557159 :EIG00046: 0.5557159 0.5701374 0.6799600 0.7542218 0.7542218 :EIG00051: 0.7581684 0.7836068 0.8344557 0.8349748 0.8365595 :EIG00056: 0.8484730 0.8484730 0.8574435 0.8574435 0.8592843 :EIG00061: 0.8625095 0.8671883 0.8671883 0.8745603 0.8831145 :EIG00066: 0.8831145 0.9005304 0.9363349 0.9634761 0.9932003 :EIG00071: 1.0110313 1.0594988 1.0801237 1.0869801 1.0869801 :EIG00076: 1.1078589 1.1078589 1.1831261 1.2508902 1.2508902 :EIG00081: 1.2674846 1.3574076 1.4378426 1.4617628 1.4617628 :EIG00086: 1.5264595 1.5313679 1.5703262 1.5762568 1.5762568 :EIG00091: 1.6789330 1.6789330 1.6922100 1.7607702 1.8687722 :EIG00096: 1.9084220 1.9084220 1.9482652 1.9675816 1.9675816 :EIG00101: 1.9687531 1.9910564 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421860 2.00000000 :BAN00039: 39 0.378325 0.439487 2.00000000 :BAN00040: 40 0.401661 0.441209 2.00000000 :BAN00041: 41 0.414044 0.458165 2.00000000 :BAN00042: 42 0.440456 0.494267 2.00000000 :BAN00043: 43 0.451268 0.527656 2.00000000 :BAN00044: 44 0.460394 0.546737 1.98160126 :BAN00045: 45 0.494344 0.557269 1.93402512 :BAN00046: 46 0.496394 0.557269 1.90559653 :BAN00047: 47 0.514569 0.657687 0.09554238 :BAN00048: 48 0.517789 0.681859 0.08323471 :BAN00049: 49 0.593354 0.754222 0.00000000 :BAN00050: 50 0.593821 0.754222 0.00000000 :BAN00051: 51 0.743748 0.835706 0.00000000 :BAN00052: 52 0.783607 0.837030 0.00000000 :BAN00053: 53 0.822436 0.842395 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.857075 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835387 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209828 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498068 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829736483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243255000 Ry :2S 001: 2S -59.166843379 Ry :2PP001: 2P* -50.869116207 Ry :2P 001: 2P -49.951688457 Ry :3S 001: 3S -5.836353801 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.451 0.000 0.000 -581.451 :1S 002: 1S -860.072585278 Ry :2S 002: 2S -108.204967624 Ry :2PP002: 2P* -96.561528070 Ry :2P 002: 2P -93.874242985 Ry :3S 002: 3S -12.961816161 Ry :3PP002: 3P* -9.050774896 Ry :3P 002: 3P -8.681723947 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940910 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.081 0.000 0.000 -764.081 :1S 004: 1S -2844.675304426 Ry :2S 004: 2S -451.659469279 Ry :2PP004: 2P* -425.873778263 Ry :2P 004: 2P -395.508425125 Ry :3S 004: 3S -95.664261537 Ry :3PP004: 3P* -84.798305095 Ry :3P 004: 3P -78.879816217 Ry :3DD004: 3D* -59.857987288 Ry :3D 004: 3D -58.591827480 Ry :4S 004: 4S -18.370120597 Ry :4PP004: 4P* -14.373310847 Ry :4P 004: 4P -13.115547695 Ry :4DD004: 4D* -6.567128870 Ry :4D 004: 4D -6.349013618 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866369 0.000000 14883.118734 14888.985103 :RTO002: 2 39.250328 0.000000 34991.569714 35030.820042 :RTO003: 3 15.200872 0.000000 304.050025 319.250897 :RTO004: 4 321.199382 0.000000 350518.815994 350840.015376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265965 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000364 :DIS : CHARGE DISTANCE ( 0.0003293 for atom 1 spin 1) 0.0001158 :BIG check (qbig,qrms,qtot) 0.110D-03 0.121D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10617 DISTAN 0.0000798 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001410 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.9919 Expected 0.0406 Next 0.0342 All 0.9889 :INFO : Bounds 0.566D-01 0.200D+00 0.292D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.992 PRED 0.041 NEXT 0.034 :INFO : DMIXM and Projections 0.566D-01 0.342D-01 :DIRP : |BROYD|= 0.367D-04 |PRATT|= 0.678D-04 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.341D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4251187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.721 0.000 0.000 159.721 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.289 0.000 0.000 121.289 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.721 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.289 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.289000000 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 = 0.55082E+00 :EFG001: EFG = 0.85713 *10**21 V / m**2 V20 TOT/SRF= 0.74230 -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 -0.42856 0.00000 0.00000 -0.42856 0.00000 0.00000 0.00000 -0.42856 0.00000 0.00000 -0.42856 0.00000 0.00000 0.00000 0.85713 0.00000 0.00000 0.85713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34434E+00 :EFG002: EFG = -1.87029 *10**21 V / m**2 V20 TOT/SRF= -1.61971 -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 0.93514 0.00000 0.00000 0.93514 0.00000 0.00000 0.00000 0.93514 0.00000 0.00000 0.93514 0.00000 0.00000 0.00000 -1.87029 0.00000 0.00000 -1.87029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.08152 *10**21 V / m**2 V20 TOT/SRF= 0.93663 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54076 0.00000 0.00000 -0.54076 0.00000 0.00000 0.00000 -0.54076 0.00000 0.00000 -0.54076 0.00000 0.00000 0.00000 1.08152 0.00000 0.00000 1.08152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90244E-01 :EFG004: EFG = 3.51640 *10**21 V / m**2 V20 TOT/SRF= 3.04529 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75820 0.00000 0.00000 -1.75820 0.00000 0.00000 0.00000 -1.75820 0.00000 0.00000 -1.75820 0.00000 0.00000 0.00000 3.51640 0.00000 0.00000 3.51640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 885.468 0.000 0.000 885.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558472E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214708E-02 :DEN : DENSITY INTEGRALS = -19163.459496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19854 -0.29116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63575 0.19854 -0.83429 v5,v5c,v5x -1.05146 -0.29116 -0.76030 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33452 0.96936 -0.63484 v5,v5c,v5x 0.33452 0.96936 -0.63484 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474620 -3.3474620 -3.3433583 -3.3433583 -3.3377443 :EIG00006: -3.3368729 -1.9686477 -1.9684053 -1.9678508 -1.9678508 :EIG00011: -1.9677935 -1.9677935 -1.9676528 -1.9676329 -1.9668203 :EIG00016: -1.9667746 -1.7310408 -1.7143729 -0.7939255 -0.6958093 :EIG00021: -0.5448239 -0.5448239 -0.5184466 -0.5097639 -0.5097639 :EIG00026: -0.4253979 -0.2544855 -0.1729347 0.2470334 0.2824298 :EIG00031: 0.2865224 0.3042948 0.3042948 0.3375238 0.3375238 :EIG00036: 0.3430601 0.3923675 0.4130723 0.4130723 0.4140426 :EIG00041: 0.4140426 0.4898785 0.5276534 0.5291124 0.5557174 :EIG00046: 0.5557174 0.5701374 0.6799604 0.7542227 0.7542227 :EIG00051: 0.7581683 0.7836064 0.8344563 0.8349732 0.8365601 :EIG00056: 0.8484717 0.8484717 0.8574425 0.8574425 0.8592832 :EIG00061: 0.8625089 0.8671872 0.8671872 0.8745592 0.8831132 :EIG00066: 0.8831132 0.9005290 0.9363343 0.9634750 0.9932002 :EIG00071: 1.0110297 1.0594993 1.0801235 1.0869803 1.0869803 :EIG00076: 1.1078585 1.1078585 1.1831257 1.2508903 1.2508903 :EIG00081: 1.2674846 1.3574081 1.4378434 1.4617629 1.4617629 :EIG00086: 1.5264608 1.5313675 1.5703278 1.5762575 1.5762575 :EIG00091: 1.6789325 1.6789325 1.6922118 1.7607706 1.8687727 :EIG00096: 1.9084228 1.9084228 1.9482650 1.9675817 1.9675817 :EIG00101: 1.9687530 1.9910558 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421859 2.00000000 :BAN00039: 39 0.378325 0.439488 2.00000000 :BAN00040: 40 0.401660 0.441210 2.00000000 :BAN00041: 41 0.414043 0.458166 2.00000000 :BAN00042: 42 0.440458 0.494269 2.00000000 :BAN00043: 43 0.451269 0.527656 2.00000000 :BAN00044: 44 0.460394 0.546738 1.98160070 :BAN00045: 45 0.494345 0.557271 1.93402406 :BAN00046: 46 0.496395 0.557271 1.90559486 :BAN00047: 47 0.514569 0.657688 0.09554379 :BAN00048: 48 0.517790 0.681859 0.08323659 :BAN00049: 49 0.593355 0.754223 0.00000000 :BAN00050: 50 0.593822 0.754223 0.00000000 :BAN00051: 51 0.743748 0.835705 0.00000000 :BAN00052: 52 0.783606 0.837029 0.00000000 :BAN00053: 53 0.822436 0.842394 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1921 0.0261 2.1185 4.3053 0.0000 1.2955 1.2702 1.1703 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3958 6.1198 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.857748 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5402 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5908 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.835348 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3742 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.209827 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3360 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.498037 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.829718983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243255339 Ry :2S 001: 2S -59.166844312 Ry :2PP001: 2P* -50.869117100 Ry :2P 001: 2P -49.951689352 Ry :3S 001: 3S -5.836353385 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.433 0.000 0.000 -581.433 :1S 002: 1S -860.072585112 Ry :2S 002: 2S -108.204967474 Ry :2PP002: 2P* -96.561527927 Ry :2P 002: 2P -93.874242841 Ry :3S 002: 3S -12.961815379 Ry :3PP002: 3P* -9.050774095 Ry :3P 002: 3P -8.681723128 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940154 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.169 0.000 0.000 -764.169 :1S 004: 1S -2844.675303811 Ry :2S 004: 2S -451.659468891 Ry :2PP004: 2P* -425.873777831 Ry :2P 004: 2P -395.508424709 Ry :3S 004: 3S -95.664261579 Ry :3PP004: 3P* -84.798305115 Ry :3P 004: 3P -78.879816263 Ry :3DD004: 3D* -59.857987269 Ry :3D 004: 3D -58.591827470 Ry :4S 004: 4S -18.370121378 Ry :4PP004: 4P* -14.373311658 Ry :4P 004: 4P -13.115548549 Ry :4DD004: 4D* -6.567129804 Ry :4D 004: 4D -6.349014567 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866358 0.000000 14883.118920 14888.985277 :RTO002: 2 39.250309 0.000000 34991.569742 35030.820050 :RTO003: 3 15.200867 0.000000 304.050022 319.250888 :RTO004: 4 321.199388 0.000000 350518.815647 350840.015035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4171224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4251187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0003218 for atom 1 spin 1) 0.0001112 :BIG check (qbig,qrms,qtot) 0.107D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10620 DISTAN 0.0000782 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0001380 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9794 Expected 0.0342 Next 0.4219 All 0.9788 :INFO : Bounds 0.578D-01 0.200D+00 0.237D+00 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 0.979 PRED 0.034 NEXT 0.422 :INFO : DMIXM and Projections 0.578D-01 0.422D+00 :DIRP : |BROYD|= 0.166D-02 |PRATT|= 0.766D-04 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.364D-02 |PRATT|= 0.343D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213062 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.693 0.000 0.000 159.693 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 0.000 159.693 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 159.693000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.83114 *10**21 V / m**2 V20 TOT/SRF= 0.71979 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41557 0.00000 0.00000 -0.41557 0.00000 0.00000 0.00000 -0.41557 0.00000 0.00000 -0.41557 0.00000 0.00000 0.00000 0.83114 0.00000 0.00000 0.83114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34438E+00 :EFG002: EFG = -1.86716 *10**21 V / m**2 V20 TOT/SRF= -1.61701 -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 0.93358 0.00000 0.00000 0.93358 0.00000 0.00000 0.00000 0.93358 0.00000 0.00000 0.93358 0.00000 0.00000 0.00000 -1.86716 0.00000 0.00000 -1.86716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63952E+00 :EFG003: EFG = 1.07908 *10**21 V / m**2 V20 TOT/SRF= 0.93451 -0.09374 V22 TOT/SRF= 0.00000 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 = 0.90218E-01 :EFG004: EFG = 3.50708 *10**21 V / m**2 V20 TOT/SRF= 3.03722 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75354 0.00000 0.00000 -1.75354 0.00000 0.00000 0.00000 -1.75354 0.00000 0.00000 -1.75354 0.00000 0.00000 0.00000 3.50708 0.00000 0.00000 3.50708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.828 0.000 0.000 740.828 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.745 0.000 0.000 886.745 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558025E-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 0.4214637E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214637E-02 :DEN : DENSITY INTEGRALS = -19163.457573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19849 -0.29117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63581 0.19849 -0.83430 v5,v5c,v5x -1.05147 -0.29117 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475202 -3.3475202 -3.3434169 -3.3434169 -3.3377086 :EIG00006: -3.3368371 -1.9686435 -1.9684011 -1.9678455 -1.9678455 :EIG00011: -1.9677882 -1.9677882 -1.9676493 -1.9676293 -1.9668139 :EIG00016: -1.9667683 -1.7310679 -1.7143997 -0.7939421 -0.6958246 :EIG00021: -0.5448506 -0.5448506 -0.5184680 -0.5097903 -0.5097903 :EIG00026: -0.4254141 -0.2544592 -0.1729112 0.2470227 0.2824515 :EIG00031: 0.2865082 0.3042788 0.3042788 0.3375395 0.3375395 :EIG00036: 0.3430489 0.3923344 0.4130923 0.4130923 0.4140284 :EIG00041: 0.4140284 0.4899075 0.5275970 0.5291337 0.5557297 :EIG00046: 0.5557297 0.5700801 0.6799666 0.7542304 0.7542304 :EIG00051: 0.7581684 0.7836037 0.8344461 0.8349458 0.8365728 :EIG00056: 0.8484493 0.8484493 0.8574242 0.8574242 0.8592617 :EIG00061: 0.8624972 0.8671667 0.8671667 0.8745384 0.8830899 :EIG00066: 0.8830899 0.9005091 0.9363226 0.9634574 0.9932045 :EIG00071: 1.0110066 1.0595061 1.0801229 1.0869840 1.0869840 :EIG00076: 1.1078543 1.1078543 1.1831243 1.2508926 1.2508926 :EIG00081: 1.2674894 1.3574178 1.4378602 1.4617625 1.4617625 :EIG00086: 1.5264740 1.5313660 1.5703567 1.5762691 1.5762691 :EIG00091: 1.6789267 1.6789267 1.6922448 1.7607808 1.8687873 :EIG00096: 1.9084401 1.9084401 1.9482690 1.9675842 1.9675842 :EIG00101: 1.9687561 1.9910453 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369596 0.421845 2.00000000 :BAN00039: 39 0.378313 0.439498 2.00000000 :BAN00040: 40 0.401646 0.441225 2.00000000 :BAN00041: 41 0.414028 0.458147 2.00000000 :BAN00042: 42 0.440465 0.494298 2.00000000 :BAN00043: 43 0.451274 0.527600 2.00000000 :BAN00044: 44 0.460404 0.546758 1.98157084 :BAN00045: 45 0.494313 0.557283 1.93405076 :BAN00046: 46 0.496389 0.557283 1.90547371 :BAN00047: 47 0.514542 0.657691 0.09559958 :BAN00048: 48 0.517780 0.681863 0.08330511 :BAN00049: 49 0.593333 0.754230 0.00000000 :BAN00050: 50 0.593800 0.754230 0.00000000 :BAN00051: 51 0.743754 0.835683 0.00000000 :BAN00052: 52 0.783604 0.837004 0.00000000 :BAN00053: 53 0.822423 0.842371 0.00000000 Energy to separate low and high energystates: 0.16776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4238 6.1924 0.0261 2.1185 4.3053 0.0000 1.2954 1.2706 1.1706 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3076 0.3809 0.3616 0.3958 6.1200 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.886842 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603610.0174 0.0102 0.5401 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3914 1.5907 0.3956 0.0566 0.4680 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.832498 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3743 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210036 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 5.0453 0.3840 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3359 0.2738 0.3278 0.3642 0.3258 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.496970 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830359432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.145330423 = 26.1715420123 sum_i Sigma_oo(i)*n(i)/2= 81.9048872232 *n/2= 81.9244304318 :EORB -0.702514805338 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243300650 Ry :2S 001: 2S -59.166915077 Ry :2PP001: 2P* -50.869185805 Ry :2P 001: 2P -49.951758232 Ry :3S 001: 3S -5.836384576 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.559 0.000 0.000 -581.559 :1S 002: 1S -860.072560063 Ry :2S 002: 2S -108.204953612 Ry :2PP002: 2P* -96.561512041 Ry :2P 002: 2P -93.874227212 Ry :3S 002: 3S -12.961812917 Ry :3PP002: 3P* -9.050771067 Ry :3P 002: 3P -8.681720024 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544920501 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.332 0.000 0.000 -765.332 :1S 004: 1S -2844.675289226 Ry :2S 004: 2S -451.659459593 Ry :2PP004: 2P* -425.873767563 Ry :2P 004: 2P -395.508414804 Ry :3S 004: 3S -95.664261631 Ry :3PP004: 3P* -84.798304675 Ry :3P 004: 3P -78.879816393 Ry :3DD004: 3D* -59.857986002 Ry :3D 004: 3D -58.591826386 Ry :4S 004: 4S -18.370136880 Ry :4PP004: 4P* -14.373327730 Ry :4P 004: 4P -13.115565447 Ry :4DD004: 4D* -6.567148169 Ry :4D 004: 4D -6.349033190 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866176 0.000000 14883.126238 14888.992414 :RTO002: 2 39.250257 0.000000 34991.571347 35030.821604 :RTO003: 3 15.200779 0.000000 304.049956 319.250735 :RTO004: 4 321.199765 0.000000 350518.805011 350840.004776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4168344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213115 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213062 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000766 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000945 :DIS : CHARGE DISTANCE ( 0.0000945 for atom 4 spin 1) 0.0000787 :BIG check (qbig,qrms,qtot) 0.315D-04 0.563D-04 0.787D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10717 DISTAN 0.0000833 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0000451 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 0.7882 Expected 0.4219 Next 0.9557 All 0.3854 :INFO : Bounds 0.116D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.923 RED 0.788 PRED 0.422 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.132D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.238D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264999 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213078 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.481307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.269 0.000 0.000 159.269 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 0.000 159.269 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 159.269000000 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 -------- --------- :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 = 0.55086E+00 :EFG001: EFG = 0.82929 *10**21 V / m**2 V20 TOT/SRF= 0.71818 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41464 0.00000 0.00000 -0.41464 0.00000 0.00000 0.00000 -0.41464 0.00000 0.00000 -0.41464 0.00000 0.00000 0.00000 0.82929 0.00000 0.00000 0.82929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86741 *10**21 V / m**2 V20 TOT/SRF= -1.61722 -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 0.93370 0.00000 0.00000 0.93370 0.00000 0.00000 0.00000 0.93370 0.00000 0.00000 0.93370 0.00000 0.00000 0.00000 -1.86741 0.00000 0.00000 -1.86741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63954E+00 :EFG003: EFG = 1.07925 *10**21 V / m**2 V20 TOT/SRF= 0.93466 -0.09373 V22 TOT/SRF= 0.00000 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 1.07925 0.00000 0.00000 1.07925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90228E-01 :EFG004: EFG = 3.50863 *10**21 V / m**2 V20 TOT/SRF= 3.03857 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75432 0.00000 0.00000 -1.75432 0.00000 0.00000 0.00000 -1.75432 0.00000 0.00000 -1.75432 0.00000 0.00000 0.00000 3.50863 0.00000 0.00000 3.50863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.305 0.000 0.000 741.305 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.168 0.000 0.000 886.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026447E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557964E-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 0.4214620E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214620E-02 :DEN : DENSITY INTEGRALS = -19163.457442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19851 -0.83430 v5,v5c,v5x -1.05149 -0.29119 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475325 -3.3475325 -3.3434291 -3.3434291 -3.3377149 :EIG00006: -3.3368435 -1.9686518 -1.9684094 -1.9678540 -1.9678540 :EIG00011: -1.9677966 -1.9677966 -1.9676575 -1.9676376 -1.9668225 :EIG00016: -1.9667768 -1.7310573 -1.7143894 -0.7939329 -0.6958148 :EIG00021: -0.5448397 -0.5448397 -0.5184591 -0.5097797 -0.5097797 :EIG00026: -0.4254065 -0.2544726 -0.1729227 0.2470253 0.2824417 :EIG00031: 0.2865176 0.3042879 0.3042879 0.3375297 0.3375297 :EIG00036: 0.3430407 0.3923175 0.4130798 0.4130798 0.4140360 :EIG00041: 0.4140360 0.4898986 0.5275819 0.5291275 0.5557182 :EIG00046: 0.5557182 0.5700659 0.6799637 0.7542239 0.7542239 :EIG00051: 0.7581706 0.7836081 0.8344348 0.8349576 0.8365687 :EIG00056: 0.8484592 0.8484592 0.8574321 0.8574321 0.8592704 :EIG00061: 0.8625020 0.8671752 0.8671752 0.8745474 0.8830999 :EIG00066: 0.8830999 0.9005179 0.9363280 0.9634653 0.9932072 :EIG00071: 1.0110172 1.0595024 1.0801259 1.0869812 1.0869812 :EIG00076: 1.1078565 1.1078565 1.1831275 1.2508917 1.2508917 :EIG00081: 1.2674908 1.3574135 1.4378550 1.4617606 1.4617606 :EIG00086: 1.5264627 1.5313689 1.5703464 1.5762631 1.5762631 :EIG00091: 1.6789298 1.6789298 1.6922310 1.7607786 1.8687840 :EIG00096: 1.9084345 1.9084345 1.9482720 1.9675833 1.9675833 :EIG00101: 1.9687568 1.9910476 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369588 0.421852 2.00000000 :BAN00039: 39 0.378311 0.439487 2.00000000 :BAN00040: 40 0.401654 0.441213 2.00000000 :BAN00041: 41 0.414036 0.458133 2.00000000 :BAN00042: 42 0.440452 0.494289 2.00000000 :BAN00043: 43 0.451266 0.527585 2.00000000 :BAN00044: 44 0.460398 0.546752 1.98156528 :BAN00045: 45 0.494300 0.557272 1.93405551 :BAN00046: 46 0.496377 0.557272 1.90545890 :BAN00047: 47 0.514530 0.657684 0.09559930 :BAN00048: 48 0.517769 0.681859 0.08330611 :BAN00049: 49 0.593321 0.754224 0.00000000 :BAN00050: 50 0.593788 0.754224 0.00000000 :BAN00051: 51 0.743748 0.835692 0.00000000 :BAN00052: 52 0.783608 0.837015 0.00000000 :BAN00053: 53 0.822429 0.842381 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1920 0.0261 2.1185 4.3053 0.0000 1.2982 1.2715 1.1684 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1196 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.812941 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827041 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.827337 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210879 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495414 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831991538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243300846 Ry :2S 001: 2S -59.166915434 Ry :2PP001: 2P* -50.869185980 Ry :2P 001: 2P -49.951758424 Ry :3S 001: 3S -5.836394209 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.811 0.000 0.000 -581.811 :1S 002: 1S -860.072566029 Ry :2S 002: 2S -108.204959338 Ry :2PP002: 2P* -96.561517761 Ry :2P 002: 2P -93.874232934 Ry :3S 002: 3S -12.961820990 Ry :3PP002: 3P* -9.050779206 Ry :3P 002: 3P -8.681728229 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544922652 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.827 0.000 0.000 -764.827 :1S 004: 1S -2844.675289123 Ry :2S 004: 2S -451.659458005 Ry :2PP004: 2P* -425.873766275 Ry :2P 004: 2P -395.508413408 Ry :3S 004: 3S -95.664257282 Ry :3PP004: 3P* -84.798300468 Ry :3P 004: 3P -78.879812030 Ry :3DD004: 3D* -59.857982037 Ry :3D 004: 3D -58.591822369 Ry :4S 004: 4S -18.370128797 Ry :4PP004: 4P* -14.373319528 Ry :4P 004: 4P -13.115557063 Ry :4DD004: 4D* -6.567139478 Ry :4D 004: 4D -6.349024444 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867490 0.000000 14883.125274 14888.992764 :RTO002: 2 39.248138 0.000000 34991.571491 35030.819629 :RTO003: 3 15.200812 0.000000 304.049974 319.250786 :RTO004: 4 321.198579 0.000000 350518.806484 350840.005063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :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= 12.4253328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264999 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213078 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965273 :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 = 0.0002276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001073 :DIS : CHARGE DISTANCE ( 0.0007035 for atom 1 spin 1) 0.0002731 :BIG check (qbig,qrms,qtot) 0.235D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10702 DISTAN 0.0001948 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002894 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 4.8280 Expected 0.9557 Next 0.1712 All 5.4966 :INFO : Bounds 0.523D-01 0.200D+00 0.584D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 4.828 PRED 0.956 NEXT 0.171 :INFO : DMIXM and Projections 0.523D-01 0.171D+00 :DIRP : |BROYD|= 0.852D-04 |PRATT|= 0.154D-03 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.653D-03 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213076 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.494 0.000 0.000 159.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.341 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.341 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.341000000 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 = 0.55087E+00 :EFG001: EFG = 0.82971 *10**21 V / m**2 V20 TOT/SRF= 0.71855 -0.03467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41485 0.00000 0.00000 -0.41485 0.00000 0.00000 0.00000 -0.41485 0.00000 0.00000 -0.41485 0.00000 0.00000 0.00000 0.82971 0.00000 0.00000 0.82971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86725 *10**21 V / m**2 V20 TOT/SRF= -1.61709 -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 0.93363 0.00000 0.00000 0.93363 0.00000 0.00000 0.00000 0.93363 0.00000 0.00000 0.93363 0.00000 0.00000 0.00000 -1.86725 0.00000 0.00000 -1.86725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.07916 *10**21 V / m**2 V20 TOT/SRF= 0.93458 -0.09373 V22 TOT/SRF= 0.00000 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 = 0.90224E-01 :EFG004: EFG = 3.50792 *10**21 V / m**2 V20 TOT/SRF= 3.03795 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75396 0.00000 0.00000 -1.75396 0.00000 0.00000 0.00000 -1.75396 0.00000 0.00000 -1.75396 0.00000 0.00000 0.00000 3.50792 0.00000 0.00000 3.50792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.092 0.000 0.000 741.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.470 0.000 0.000 886.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557977E-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 0.4214628E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214628E-02 :DEN : DENSITY INTEGRALS = -19163.457383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63580 0.19850 -0.83430 v5,v5c,v5x -1.05148 -0.29118 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475302 -3.3475302 -3.3434268 -3.3434268 -3.3377139 :EIG00006: -3.3368424 -1.9686486 -1.9684062 -1.9678507 -1.9678507 :EIG00011: -1.9677934 -1.9677934 -1.9676544 -1.9676344 -1.9668191 :EIG00016: -1.9667735 -1.7310620 -1.7143940 -0.7939368 -0.6958190 :EIG00021: -0.5448446 -0.5448446 -0.5184630 -0.5097845 -0.5097845 :EIG00026: -0.4254098 -0.2544666 -0.1729176 0.2470239 0.2824457 :EIG00031: 0.2865135 0.3042840 0.3042840 0.3375333 0.3375333 :EIG00036: 0.3430435 0.3923228 0.4130848 0.4130848 0.4140326 :EIG00041: 0.4140326 0.4899014 0.5275859 0.5291293 0.5557221 :EIG00046: 0.5557221 0.5700693 0.6799649 0.7542260 0.7542260 :EIG00051: 0.7581696 0.7836064 0.8344387 0.8349525 0.8365706 :EIG00056: 0.8484550 0.8484550 0.8574289 0.8574289 0.8592668 :EIG00061: 0.8625001 0.8671717 0.8671717 0.8745436 0.8830957 :EIG00066: 0.8830957 0.9005139 0.9363257 0.9634617 0.9932063 :EIG00071: 1.0110124 1.0595038 1.0801246 1.0869824 1.0869824 :EIG00076: 1.1078556 1.1078556 1.1831259 1.2508921 1.2508921 :EIG00081: 1.2674903 1.3574154 1.4378573 1.4617613 1.4617613 :EIG00086: 1.5264672 1.5313675 1.5703512 1.5762655 1.5762655 :EIG00091: 1.6789283 1.6789283 1.6922372 1.7607796 1.8687855 :EIG00096: 1.9084371 1.9084371 1.9482707 1.9675835 1.9675835 :EIG00101: 1.9687565 1.9910462 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369591 0.421849 2.00000000 :BAN00039: 39 0.378312 0.439490 2.00000000 :BAN00040: 40 0.401650 0.441217 2.00000000 :BAN00041: 41 0.414033 0.458137 2.00000000 :BAN00042: 42 0.440457 0.494291 2.00000000 :BAN00043: 43 0.451268 0.527589 2.00000000 :BAN00044: 44 0.460400 0.546754 1.98156828 :BAN00045: 45 0.494303 0.557276 1.93405634 :BAN00046: 46 0.496381 0.557276 1.90546706 :BAN00047: 47 0.514534 0.657686 0.09560143 :BAN00048: 48 0.517772 0.681860 0.08330688 :BAN00049: 49 0.593324 0.754226 0.00000000 :BAN00050: 50 0.593791 0.754226 0.00000000 :BAN00051: 51 0.743750 0.835688 0.00000000 :BAN00052: 52 0.783606 0.837010 0.00000000 :BAN00053: 53 0.822426 0.842376 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1920 0.0261 2.1185 4.3053 0.0000 1.2982 1.2715 1.1684 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2227 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: 0.3076 0.3809 0.3615 0.3960 6.1196 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.812659 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3714 9.9608 -1.9676 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.827353 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210864 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495322 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831918033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243305177 Ry :2S 001: 2S -59.166919836 Ry :2PP001: 2P* -50.869190480 Ry :2P 001: 2P -49.951762915 Ry :3S 001: 3S -5.836392758 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.704 0.000 0.000 -581.704 :1S 002: 1S -860.072564504 Ry :2S 002: 2S -108.204957824 Ry :2PP002: 2P* -96.561516270 Ry :2P 002: 2P -93.874231440 Ry :3S 002: 3S -12.961817959 Ry :3PP002: 3P* -9.050776135 Ry :3P 002: 3P -8.681725117 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544920386 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 765.092 0.000 0.000 -765.092 :1S 004: 1S -2844.675288047 Ry :2S 004: 2S -451.659457649 Ry :2PP004: 2P* -425.873765773 Ry :2P 004: 2P -395.508412959 Ry :3S 004: 3S -95.664258293 Ry :3PP004: 3P* -84.798301408 Ry :3P 004: 3P -78.879813049 Ry :3DD004: 3D* -59.857982856 Ry :3D 004: 3D -58.591823214 Ry :4S 004: 4S -18.370131815 Ry :4PP004: 4P* -14.373322617 Ry :4P 004: 4P -13.115560257 Ry :4DD004: 4D* -6.567142859 Ry :4D 004: 4D -6.349027857 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867450 0.000000 14883.125790 14888.993240 :RTO002: 2 39.248078 0.000000 34991.571452 35030.819530 :RTO003: 3 15.200795 0.000000 304.049965 319.250760 :RTO004: 4 321.198618 0.000000 350518.805686 350840.004303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213076 :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 = 0.0006799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001210 :DIS : CHARGE DISTANCE ( 0.0006799 for atom 1 spin 1) 0.0002747 :BIG check (qbig,qrms,qtot) 0.227D-03 0.259D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10709 DISTAN 0.0001952 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0002849 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.9934 Expected 0.1712 Next 0.1215 All 0.9855 :INFO : Bounds 0.531D-01 0.200D+00 0.823D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.858 RED 0.993 PRED 0.171 NEXT 0.122 :INFO : DMIXM and Projections 0.531D-01 0.122D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.155D-03 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.918D-03 |PRATT|= 0.653D-03 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264997 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213037 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.388 0.000 0.000 159.388 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 0.000 159.388 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 159.388000000 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 -------- --------- :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 = 0.55083E+00 :EFG001: EFG = 0.82591 *10**21 V / m**2 V20 TOT/SRF= 0.71526 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41296 0.00000 0.00000 -0.41296 0.00000 0.00000 0.00000 -0.41296 0.00000 0.00000 -0.41296 0.00000 0.00000 0.00000 0.82591 0.00000 0.00000 0.82591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.86742 *10**21 V / m**2 V20 TOT/SRF= -1.61723 -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 0.93371 0.00000 0.00000 0.93371 0.00000 0.00000 0.00000 0.93371 0.00000 0.00000 0.93371 0.00000 0.00000 0.00000 -1.86742 0.00000 0.00000 -1.86742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.07929 *10**21 V / m**2 V20 TOT/SRF= 0.93469 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90240E-01 :EFG004: EFG = 3.50928 *10**21 V / m**2 V20 TOT/SRF= 3.03912 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75464 0.00000 0.00000 -1.75464 0.00000 0.00000 0.00000 -1.75464 0.00000 0.00000 -1.75464 0.00000 0.00000 0.00000 3.50928 0.00000 0.00000 3.50928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.085 0.000 0.000 742.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.181 0.000 0.000 885.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557690E-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 0.4214600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214600E-02 :DEN : DENSITY INTEGRALS = -19163.457426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83430 v5,v5c,v5x -1.05153 -0.29123 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96935 -0.63483 v5,v5c,v5x 0.33453 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475386 -3.3475386 -3.3434351 -3.3434351 -3.3377027 :EIG00006: -3.3368312 -1.9686547 -1.9684123 -1.9678573 -1.9678573 :EIG00011: -1.9678000 -1.9678000 -1.9676605 -1.9676405 -1.9668259 :EIG00016: -1.9667803 -1.7310480 -1.7143804 -0.7939253 -0.6958068 :EIG00021: -0.5448289 -0.5448289 -0.5184511 -0.5097697 -0.5097697 :EIG00026: -0.4253998 -0.2544881 -0.1729348 0.2470274 0.2824340 :EIG00031: 0.2865264 0.3042961 0.3042961 0.3375242 0.3375242 :EIG00036: 0.3430317 0.3923019 0.4130697 0.4130697 0.4140432 :EIG00041: 0.4140432 0.4899006 0.5275688 0.5291306 0.5557131 :EIG00046: 0.5557131 0.5700552 0.6799608 0.7542225 0.7542225 :EIG00051: 0.7581736 0.7836105 0.8344228 0.8349670 0.8365635 :EIG00056: 0.8484655 0.8484655 0.8574360 0.8574360 0.8592750 :EIG00061: 0.8625028 0.8671794 0.8671794 0.8745530 0.8831063 :EIG00066: 0.8831063 0.9005271 0.9363312 0.9634738 0.9932086 :EIG00071: 1.0110287 1.0594994 1.0801297 1.0869774 1.0869774 :EIG00076: 1.1078579 1.1078579 1.1831326 1.2508905 1.2508905 :EIG00081: 1.2674926 1.3574075 1.4378505 1.4617581 1.4617581 :EIG00086: 1.5264515 1.5313727 1.5703352 1.5762568 1.5762568 :EIG00091: 1.6789338 1.6789338 1.6922142 1.7607767 1.8687805 :EIG00096: 1.9084277 1.9084277 1.9482764 1.9675835 1.9675835 :EIG00101: 1.9687570 1.9910505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369581 0.421858 2.00000000 :BAN00039: 39 0.378309 0.439484 2.00000000 :BAN00040: 40 0.401660 0.441207 2.00000000 :BAN00041: 41 0.414043 0.458123 2.00000000 :BAN00042: 42 0.440445 0.494291 2.00000000 :BAN00043: 43 0.451265 0.527571 2.00000000 :BAN00044: 44 0.460393 0.546754 1.98155878 :BAN00045: 45 0.494290 0.557267 1.93406384 :BAN00046: 46 0.496374 0.557267 1.90544521 :BAN00047: 47 0.514520 0.657681 0.09561391 :BAN00048: 48 0.517764 0.681855 0.08332861 :BAN00049: 49 0.593315 0.754223 0.00000000 :BAN00050: 50 0.593782 0.754223 0.00000000 :BAN00051: 51 0.743748 0.835699 0.00000000 :BAN00052: 52 0.783610 0.837023 0.00000000 :BAN00053: 53 0.822432 0.842388 0.00000000 Energy to separate low and high energystates: 0.16773 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3053 0.0000 1.2981 1.2715 1.1684 2.4538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1196 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.818446 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.827294 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210925 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 5.0453 0.3840 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495567 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832021269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243278995 Ry :2S 001: 2S -59.166894831 Ry :2PP001: 2P* -50.869164867 Ry :2P 001: 2P -49.951737359 Ry :3S 001: 3S -5.836392816 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.232 0.000 0.000 -582.232 :1S 002: 1S -860.072561523 Ry :2S 002: 2S -108.204955240 Ry :2PP002: 2P* -96.561513498 Ry :2P 002: 2P -93.874228695 Ry :3S 002: 3S -12.961823380 Ry :3PP002: 3P* -9.050781752 Ry :3P 002: 3P -8.681730947 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936601 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.961 0.000 0.000 -763.961 :1S 004: 1S -2844.675302115 Ry :2S 004: 2S -451.659468824 Ry :2PP004: 2P* -425.873777549 Ry :2P 004: 2P -395.508424519 Ry :3S 004: 3S -95.664263607 Ry :3PP004: 3P* -84.798307028 Ry :3P 004: 3P -78.879818321 Ry :3DD004: 3D* -59.857989007 Ry :3D 004: 3D -58.591829250 Ry :4S 004: 4S -18.370127788 Ry :4PP004: 4P* -14.373318218 Ry :4P 004: 4P -13.115555328 Ry :4DD004: 4D* -6.567136943 Ry :4D 004: 4D -6.349021771 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867595 0.000000 14883.123909 14888.991503 :RTO002: 2 39.248258 0.000000 34991.571530 35030.819788 :RTO003: 3 15.200874 0.000000 304.050005 319.250878 :RTO004: 4 321.198688 0.000000 350518.808964 350840.007653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262943 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213655 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264997 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213037 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0007945 for atom 1 spin 1) 0.0002817 :BIG check (qbig,qrms,qtot) 0.265D-03 0.292D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10687 DISTAN 0.0001912 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003095 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 1.0342 Expected 0.1215 Next 0.1092 All 1.0806 :INFO : Bounds 0.491D-01 0.200D+00 0.916D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 1.034 PRED 0.122 NEXT 0.109 :INFO : DMIXM and Projections 0.491D-01 0.109D+00 :DIRP : |BROYD|= 0.788D-04 |PRATT|= 0.140D-03 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.652D-03 ANGLE= 102.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213016 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965274 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.853 0.000 0.000 159.853 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 0.000 159.853 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 159.853000000 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 -------- --------- :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 = 0.55084E+00 :EFG001: EFG = 0.82699 *10**21 V / m**2 V20 TOT/SRF= 0.71620 -0.03471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41350 0.00000 0.00000 -0.41350 0.00000 0.00000 0.00000 -0.41350 0.00000 0.00000 -0.41350 0.00000 0.00000 0.00000 0.82699 0.00000 0.00000 0.82699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.86716 *10**21 V / m**2 V20 TOT/SRF= -1.61701 -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 0.93358 0.00000 0.00000 0.93358 0.00000 0.00000 0.00000 0.93358 0.00000 0.00000 0.93358 0.00000 0.00000 0.00000 -1.86716 0.00000 0.00000 -1.86716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90235E-01 :EFG004: EFG = 3.50805 *10**21 V / m**2 V20 TOT/SRF= 3.03806 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75402 0.00000 0.00000 -1.75402 0.00000 0.00000 0.00000 -1.75402 0.00000 0.00000 -1.75402 0.00000 0.00000 0.00000 3.50805 0.00000 0.00000 3.50805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.963 0.000 0.000 741.963 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.359 0.000 0.000 885.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557560E-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 0.4214617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214617E-02 :DEN : DENSITY INTEGRALS = -19163.457346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05152 -0.29122 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96935 -0.63483 v5,v5c,v5x 0.33453 0.96935 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475326 -3.3475326 -3.3434292 -3.3434292 -3.3376955 :EIG00006: -3.3368240 -1.9686465 -1.9684041 -1.9678491 -1.9678491 :EIG00011: -1.9677918 -1.9677918 -1.9676522 -1.9676323 -1.9668177 :EIG00016: -1.9667721 -1.7310543 -1.7143867 -0.7939308 -0.6958125 :EIG00021: -0.5448351 -0.5448351 -0.5184563 -0.5097757 -0.5097757 :EIG00026: -0.4254043 -0.2544815 -0.1729284 0.2470256 0.2824394 :EIG00031: 0.2865211 0.3042909 0.3042909 0.3375300 0.3375300 :EIG00036: 0.3430349 0.3923094 0.4130766 0.4130766 0.4140388 :EIG00041: 0.4140388 0.4899073 0.5275752 0.5291359 0.5557199 :EIG00046: 0.5557199 0.5700618 0.6799623 0.7542272 0.7542272 :EIG00051: 0.7581723 0.7836072 0.8344273 0.8349594 0.8365651 :EIG00056: 0.8484585 0.8484585 0.8574299 0.8574299 0.8592685 :EIG00061: 0.8624984 0.8671728 0.8671728 0.8745466 0.8830991 :EIG00066: 0.8830991 0.9005223 0.9363269 0.9634697 0.9932064 :EIG00071: 1.0110232 1.0595012 1.0801284 1.0869782 1.0869782 :EIG00076: 1.1078562 1.1078562 1.1831312 1.2508908 1.2508908 :EIG00081: 1.2674918 1.3574087 1.4378535 1.4617588 1.4617588 :EIG00086: 1.5264572 1.5313713 1.5703406 1.5762594 1.5762594 :EIG00091: 1.6789324 1.6789324 1.6922196 1.7607777 1.8687818 :EIG00096: 1.9084299 1.9084299 1.9482751 1.9675843 1.9675843 :EIG00101: 1.9687562 1.9910489 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369585 0.421854 2.00000000 :BAN00039: 39 0.378309 0.439490 2.00000000 :BAN00040: 40 0.401656 0.441213 2.00000000 :BAN00041: 41 0.414039 0.458130 2.00000000 :BAN00042: 42 0.440451 0.494298 2.00000000 :BAN00043: 43 0.451270 0.527578 2.00000000 :BAN00044: 44 0.460396 0.546759 1.98155766 :BAN00045: 45 0.494297 0.557273 1.93405683 :BAN00046: 46 0.496380 0.557273 1.90544127 :BAN00047: 47 0.514525 0.657685 0.09561384 :BAN00048: 48 0.517770 0.681857 0.08333040 :BAN00049: 49 0.593322 0.754227 0.00000000 :BAN00050: 50 0.593789 0.754227 0.00000000 :BAN00051: 51 0.743752 0.835693 0.00000000 :BAN00052: 52 0.783607 0.837016 0.00000000 :BAN00053: 53 0.822428 0.842381 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3053 0.0000 1.2981 1.2715 1.1684 2.4538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1195 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.819045 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.827461 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210902 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499151 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495461 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831777383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243276988 Ry :2S 001: 2S -59.166891907 Ry :2PP001: 2P* -50.869162087 Ry :2P 001: 2P -49.951734566 Ry :3S 001: 3S -5.836386629 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.168 0.000 0.000 -582.168 :1S 002: 1S -860.072554619 Ry :2S 002: 2S -108.204947946 Ry :2PP002: 2P* -96.561506294 Ry :2P 002: 2P -93.874221479 Ry :3S 002: 3S -12.961815034 Ry :3PP002: 3P* -9.050773428 Ry :3P 002: 3P -8.681722617 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544939368 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.117 0.000 0.000 -764.117 :1S 004: 1S -2844.675308286 Ry :2S 004: 2S -451.659475464 Ry :2PP004: 2P* -425.873784099 Ry :2P 004: 2P -395.508431101 Ry :3S 004: 3S -95.664270915 Ry :3PP004: 3P* -84.798314304 Ry :3P 004: 3P -78.879825626 Ry :3DD004: 3D* -59.857996231 Ry :3D 004: 3D -58.591836485 Ry :4S 004: 4S -18.370135395 Ry :4PP004: 4P* -14.373325806 Ry :4P 004: 4P -13.115562900 Ry :4DD004: 4D* -6.567144455 Ry :4D 004: 4D -6.349029276 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867557 0.000000 14883.124117 14888.991674 :RTO002: 2 39.248145 0.000000 34991.571324 35030.819470 :RTO003: 3 15.200869 0.000000 304.050000 319.250869 :RTO004: 4 321.198862 0.000000 350518.808875 350840.007737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262906 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213016 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007987 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000508 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000936 :DIS : CHARGE DISTANCE ( 0.0007987 for atom 1 spin 1) 0.0002886 :BIG check (qbig,qrms,qtot) 0.266D-03 0.295D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10693 DISTAN 0.0001927 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003124 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 1.0085 Expected 0.1092 Next 0.1064 All 1.0094 :INFO : Bounds 0.487D-01 0.200D+00 0.940D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 1.009 PRED 0.109 NEXT 0.106 :INFO : DMIXM and Projections 0.487D-01 0.106D+00 :DIRP : |BROYD|= 0.521D-04 |PRATT|= 0.139D-03 ANGLE= 134.8 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.652D-03 ANGLE= 132.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213013 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.795 0.000 0.000 159.795 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.242 0.000 0.000 121.242 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.795 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.242 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.795000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.242000000 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 = 0.55084E+00 :EFG001: EFG = 0.82825 *10**21 V / m**2 V20 TOT/SRF= 0.71728 -0.03470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41412 0.00000 0.00000 -0.41412 0.00000 0.00000 0.00000 -0.41412 0.00000 0.00000 -0.41412 0.00000 0.00000 0.00000 0.82825 0.00000 0.00000 0.82825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34436E+00 :EFG002: EFG = -1.86713 *10**21 V / m**2 V20 TOT/SRF= -1.61698 -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 0.93357 0.00000 0.00000 0.93357 0.00000 0.00000 0.00000 0.93357 0.00000 0.00000 0.93357 0.00000 0.00000 0.00000 -1.86713 0.00000 0.00000 -1.86713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90233E-01 :EFG004: EFG = 3.50766 *10**21 V / m**2 V20 TOT/SRF= 3.03772 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75383 0.00000 0.00000 -1.75383 0.00000 0.00000 0.00000 -1.75383 0.00000 0.00000 -1.75383 0.00000 0.00000 0.00000 3.50766 0.00000 0.00000 3.50766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.904 0.000 0.000 741.904 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.404 0.000 0.000 885.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557488E-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 0.4214627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214627E-02 :DEN : DENSITY INTEGRALS = -19163.457347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05151 -0.29122 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475292 -3.3475292 -3.3434257 -3.3434257 -3.3376943 :EIG00006: -3.3368228 -1.9686419 -1.9683995 -1.9678446 -1.9678446 :EIG00011: -1.9677873 -1.9677873 -1.9676477 -1.9676277 -1.9668132 :EIG00016: -1.9667675 -1.7310568 -1.7143891 -0.7939327 -0.6958144 :EIG00021: -0.5448374 -0.5448374 -0.5184583 -0.5097780 -0.5097780 :EIG00026: -0.4254060 -0.2544788 -0.1729256 0.2470252 0.2824413 :EIG00031: 0.2865192 0.3042891 0.3042891 0.3375320 0.3375320 :EIG00036: 0.3430365 0.3923133 0.4130791 0.4130791 0.4140374 :EIG00041: 0.4140374 0.4899088 0.5275788 0.5291372 0.5557223 :EIG00046: 0.5557223 0.5700657 0.6799629 0.7542289 0.7542289 :EIG00051: 0.7581714 0.7836056 0.8344293 0.8349564 0.8365656 :EIG00056: 0.8484556 0.8484556 0.8574273 0.8574273 0.8592658 :EIG00061: 0.8624964 0.8671701 0.8671701 0.8745440 0.8830961 :EIG00066: 0.8830961 0.9005205 0.9363251 0.9634682 0.9932051 :EIG00071: 1.0110212 1.0595016 1.0801279 1.0869785 1.0869785 :EIG00076: 1.1078555 1.1078555 1.1831308 1.2508909 1.2508909 :EIG00081: 1.2674913 1.3574091 1.4378547 1.4617592 1.4617592 :EIG00086: 1.5264595 1.5313708 1.5703424 1.5762603 1.5762603 :EIG00091: 1.6789320 1.6789320 1.6922212 1.7607778 1.8687819 :EIG00096: 1.9084304 1.9084304 1.9482744 1.9675847 1.9675847 :EIG00101: 1.9687559 1.9910485 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369587 0.421852 2.00000000 :BAN00039: 39 0.378310 0.439493 2.00000000 :BAN00040: 40 0.401654 0.441216 2.00000000 :BAN00041: 41 0.414037 0.458134 2.00000000 :BAN00042: 42 0.440454 0.494299 2.00000000 :BAN00043: 43 0.451272 0.527581 2.00000000 :BAN00044: 44 0.460397 0.546760 1.98155863 :BAN00045: 45 0.494300 0.557275 1.93405523 :BAN00046: 46 0.496383 0.557275 1.90544359 :BAN00047: 47 0.514528 0.657687 0.09561307 :BAN00048: 48 0.517773 0.681858 0.08332947 :BAN00049: 49 0.593325 0.754229 0.00000000 :BAN00050: 50 0.593792 0.754229 0.00000000 :BAN00051: 51 0.743753 0.835690 0.00000000 :BAN00052: 52 0.783606 0.837013 0.00000000 :BAN00053: 53 0.822426 0.842379 0.00000000 Energy to separate low and high energystates: 0.16774 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04038 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1919 0.0261 2.1185 4.3053 0.0000 1.2981 1.2715 1.1684 2.4538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2228 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: 0.3076 0.3809 0.3616 0.3960 6.1195 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.818469 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.827558 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210892 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499156 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495443 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831648205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243276504 Ry :2S 001: 2S -59.166890267 Ry :2PP001: 2P* -50.869160584 Ry :2P 001: 2P -49.951733051 Ry :3S 001: 3S -5.836383978 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 582.129 0.000 0.000 -582.129 :1S 002: 1S -860.072550848 Ry :2S 002: 2S -108.204943851 Ry :2PP002: 2P* -96.561502270 Ry :2P 002: 2P -93.874217447 Ry :3S 002: 3S -12.961810344 Ry :3PP002: 3P* -9.050768765 Ry :3P 002: 3P -8.681717956 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544940480 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.156 0.000 0.000 -764.156 :1S 004: 1S -2844.675311583 Ry :2S 004: 2S -451.659478887 Ry :2PP004: 2P* -425.873787497 Ry :2P 004: 2P -395.508434507 Ry :3S 004: 3S -95.664274483 Ry :3PP004: 3P* -84.798317866 Ry :3P 004: 3P -78.879829191 Ry :3DD004: 3D* -59.857999784 Ry :3D 004: 3D -58.591840040 Ry :4S 004: 4S -18.370138754 Ry :4PP004: 4P* -14.373329141 Ry :4P 004: 4P -13.115566207 Ry :4DD004: 4D* -6.567147694 Ry :4D 004: 4D -6.349032505 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867546 0.000000 14883.124060 14888.991606 :RTO002: 2 39.248080 0.000000 34991.571208 35030.819288 :RTO003: 3 15.200867 0.000000 304.049999 319.250866 :RTO004: 4 321.198943 0.000000 350518.809077 350840.008019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4178762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213699 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213013 :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 = 0.0008040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000982 :DIS : CHARGE DISTANCE ( 0.0008040 for atom 1 spin 1) 0.0002923 :BIG check (qbig,qrms,qtot) 0.268D-03 0.297D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10693 DISTAN 0.0001954 :CHARG: CLM CHARGE TOTAL 7.36653 DISTAN 0.0003157 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 1.0125 Expected 0.1064 Next 0.0823 All 1.0107 :INFO : Bounds 0.482D-01 0.200D+00 0.122D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 1.012 PRED 0.106 NEXT 0.082 :INFO : DMIXM and Projections 0.482D-01 0.823D-01 :DIRP : |BROYD|= 0.718D-03 |PRATT|= 0.139D-03 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.652D-03 ANGLE= 144.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213034 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.775 0.000 0.000 159.775 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.248 0.000 0.000 121.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.775 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.248000000 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 = 0.55084E+00 :EFG001: EFG = 0.84163 *10**21 V / m**2 V20 TOT/SRF= 0.72888 -0.03463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42082 0.00000 0.00000 -0.42082 0.00000 0.00000 0.00000 -0.42082 0.00000 0.00000 -0.42082 0.00000 0.00000 0.00000 0.84163 0.00000 0.00000 0.84163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86801 *10**21 V / m**2 V20 TOT/SRF= -1.61774 -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 0.93400 0.00000 0.00000 0.93400 0.00000 0.00000 0.00000 0.93400 0.00000 0.00000 0.93400 0.00000 0.00000 0.00000 -1.86801 0.00000 0.00000 -1.86801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07946 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90231E-01 :EFG004: EFG = 3.50701 *10**21 V / m**2 V20 TOT/SRF= 3.03716 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 3.50701 0.00000 0.00000 3.50701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 884.952 0.000 0.000 884.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556730E-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 0.4214679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214679E-02 :DEN : DENSITY INTEGRALS = -19163.457965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05149 -0.29120 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475003 -3.3475003 -3.3433968 -3.3433968 -3.3376986 :EIG00006: -3.3368271 -1.9686057 -1.9683633 -1.9678083 -1.9678083 :EIG00011: -1.9677510 -1.9677510 -1.9676112 -1.9675912 -1.9667771 :EIG00016: -1.9667315 -1.7310644 -1.7143971 -0.7939370 -0.6958173 :EIG00021: -0.5448433 -0.5448433 -0.5184649 -0.5097845 -0.5097845 :EIG00026: -0.4254106 -0.2544700 -0.1729142 0.2470280 0.2824474 :EIG00031: 0.2865161 0.3042862 0.3042862 0.3375379 0.3375379 :EIG00036: 0.3430466 0.3923393 0.4130874 0.4130874 0.4140356 :EIG00041: 0.4140356 0.4899052 0.5276066 0.5291367 0.5557296 :EIG00046: 0.5557296 0.5700977 0.6799659 0.7542367 0.7542367 :EIG00051: 0.7581645 0.7835946 0.8344392 0.8349453 0.8365649 :EIG00056: 0.8484426 0.8484426 0.8574142 0.8574142 0.8592523 :EIG00061: 0.8624845 0.8671564 0.8671564 0.8745326 0.8830827 :EIG00066: 0.8830827 0.9005159 0.9363148 0.9634656 0.9931945 :EIG00071: 1.0110171 1.0595009 1.0801275 1.0869795 1.0869795 :EIG00076: 1.1078524 1.1078524 1.1831312 1.2508917 1.2508917 :EIG00081: 1.2674860 1.3574073 1.4378590 1.4617621 1.4617621 :EIG00086: 1.5264676 1.5313697 1.5703445 1.5762604 1.5762604 :EIG00091: 1.6789340 1.6789340 1.6922179 1.7607744 1.8687778 :EIG00096: 1.9084267 1.9084267 1.9482693 1.9675888 1.9675888 :EIG00101: 1.9687532 1.9910499 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369595 0.421850 2.00000000 :BAN00039: 39 0.378316 0.439499 2.00000000 :BAN00040: 40 0.401652 0.441221 2.00000000 :BAN00041: 41 0.414036 0.458153 2.00000000 :BAN00042: 42 0.440462 0.494296 2.00000000 :BAN00043: 43 0.451280 0.527609 2.00000000 :BAN00044: 44 0.460404 0.546760 1.98157020 :BAN00045: 45 0.494320 0.557283 1.93404907 :BAN00046: 46 0.496396 0.557283 1.90547239 :BAN00047: 47 0.514545 0.657693 0.09559850 :BAN00048: 48 0.517785 0.681863 0.08330983 :BAN00049: 49 0.593343 0.754237 0.00000000 :BAN00050: 50 0.593810 0.754237 0.00000000 :BAN00051: 51 0.743760 0.835680 0.00000000 :BAN00052: 52 0.783595 0.837001 0.00000000 :BAN00053: 53 0.822415 0.842367 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2982 1.2714 1.1683 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 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: 0.3076 0.3809 0.3616 0.3960 6.1194 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.809038 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.828302 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210851 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499179 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495658 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830576743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243263051 Ry :2S 001: 2S -59.166863625 Ry :2PP001: 2P* -50.869135192 Ry :2P 001: 2P -49.951707550 Ry :3S 001: 3S -5.836365001 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.911 0.000 0.000 -581.911 :1S 002: 1S -860.072517141 Ry :2S 002: 2S -108.204907476 Ry :2PP002: 2P* -96.561466466 Ry :2P 002: 2P -93.874181573 Ry :3S 002: 3S -12.961772104 Ry :3PP002: 3P* -9.050730877 Ry :3P 002: 3P -8.681680195 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544951571 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.755 0.000 0.000 -763.755 :1S 004: 1S -2844.675341479 Ry :2S 004: 2S -451.659508108 Ry :2PP004: 2P* -425.873816835 Ry :2P 004: 2P -395.508463798 Ry :3S 004: 3S -95.664301721 Ry :3PP004: 3P* -84.798345221 Ry :3P 004: 3P -78.879856374 Ry :3DD004: 3D* -59.858027351 Ry :3D 004: 3D -58.591867557 Ry :4S 004: 4S -18.370158992 Ry :4PP004: 4P* -14.373348977 Ry :4P 004: 4P -13.115585520 Ry :4DD004: 4D* -6.567165923 Ry :4D 004: 4D -6.349050557 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867575 0.000000 14883.121800 14888.989376 :RTO002: 2 39.247549 0.000000 34991.570430 35030.817979 :RTO003: 3 15.200889 0.000000 304.050016 319.250904 :RTO004: 4 321.199533 0.000000 350518.813400 350840.012933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213034 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000560 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001027 :DIS : CHARGE DISTANCE ( 0.0009217 for atom 1 spin 1) 0.0003331 :BIG check (qbig,qrms,qtot) 0.307D-03 0.340D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10671 DISTAN 0.0002369 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003714 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.1943 Expected 0.0823 Next 0.0687 All 1.1781 :INFO : Bounds 0.409D-01 0.200D+00 0.145D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 1.194 PRED 0.082 NEXT 0.069 :INFO : DMIXM and Projections 0.409D-01 0.687D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.142D-03 ANGLE= 161.1 DEGREES :DIRB : |BROYD|= 0.489D-03 |PRATT|= 0.652D-03 ANGLE= 148.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.845 0.000 0.000 159.845 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.197 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.845 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.197000000 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 = 0.55084E+00 :EFG001: EFG = 0.84351 *10**21 V / m**2 V20 TOT/SRF= 0.73050 -0.03461 V22 TOT/SRF= 0.00000 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 0.84351 0.00000 0.00000 0.84351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86834 *10**21 V / m**2 V20 TOT/SRF= -1.61803 -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 0.93417 0.00000 0.00000 0.93417 0.00000 0.00000 0.00000 0.93417 0.00000 0.00000 0.93417 0.00000 0.00000 0.00000 -1.86834 0.00000 0.00000 -1.86834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07942 *10**21 V / m**2 V20 TOT/SRF= 0.93480 -0.09371 V22 TOT/SRF= 0.00000 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 = 0.90230E-01 :EFG004: EFG = 3.50711 *10**21 V / m**2 V20 TOT/SRF= 3.03724 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75355 0.00000 0.00000 -1.75355 0.00000 0.00000 0.00000 -1.75355 0.00000 0.00000 -1.75355 0.00000 0.00000 0.00000 3.50711 0.00000 0.00000 3.50711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.605 0.000 0.000 741.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.947 0.000 0.000 884.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556639E-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 0.4214673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214673E-02 :DEN : DENSITY INTEGRALS = -19163.458428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05148 -0.29120 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474922 -3.3474922 -3.3433886 -3.3433886 -3.3376988 :EIG00006: -3.3368274 -1.9686013 -1.9683589 -1.9678036 -1.9678036 :EIG00011: -1.9677463 -1.9677463 -1.9676067 -1.9675867 -1.9667724 :EIG00016: -1.9667267 -1.7310656 -1.7143983 -0.7939375 -0.6958176 :EIG00021: -0.5448444 -0.5448444 -0.5184660 -0.5097856 -0.5097856 :EIG00026: -0.4254113 -0.2544674 -0.1729118 0.2470292 0.2824493 :EIG00031: 0.2865157 0.3042857 0.3042857 0.3375398 0.3375398 :EIG00036: 0.3430501 0.3923471 0.4130897 0.4130897 0.4140356 :EIG00041: 0.4140356 0.4899048 0.5276146 0.5291367 0.5557322 :EIG00046: 0.5557322 0.5701067 0.6799669 0.7542384 0.7542384 :EIG00051: 0.7581635 0.7835929 0.8344430 0.8349441 0.8365654 :EIG00056: 0.8484413 0.8484413 0.8574129 0.8574129 0.8592509 :EIG00061: 0.8624834 0.8671551 0.8671551 0.8745316 0.8830814 :EIG00066: 0.8830814 0.9005149 0.9363139 0.9634650 0.9931929 :EIG00071: 1.0110162 1.0595013 1.0801274 1.0869803 1.0869803 :EIG00076: 1.1078520 1.1078520 1.1831314 1.2508921 1.2508921 :EIG00081: 1.2674849 1.3574081 1.4378603 1.4617632 1.4617632 :EIG00086: 1.5264701 1.5313694 1.5703451 1.5762613 1.5762613 :EIG00091: 1.6789344 1.6789344 1.6922192 1.7607740 1.8687773 :EIG00096: 1.9084266 1.9084266 1.9482683 1.9675897 1.9675897 :EIG00101: 1.9687531 1.9910509 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369598 0.421850 2.00000000 :BAN00039: 39 0.378318 0.439501 2.00000000 :BAN00040: 40 0.401652 0.441224 2.00000000 :BAN00041: 41 0.414036 0.458158 2.00000000 :BAN00042: 42 0.440465 0.494295 2.00000000 :BAN00043: 43 0.451282 0.527617 2.00000000 :BAN00044: 44 0.460406 0.546761 1.98157348 :BAN00045: 45 0.494326 0.557285 1.93404638 :BAN00046: 46 0.496400 0.557285 1.90548077 :BAN00047: 47 0.514549 0.657695 0.09559484 :BAN00048: 48 0.517789 0.681865 0.08330478 :BAN00049: 49 0.593349 0.754238 0.00000000 :BAN00050: 50 0.593816 0.754238 0.00000000 :BAN00051: 51 0.743762 0.835679 0.00000000 :BAN00052: 52 0.783593 0.837000 0.00000000 :BAN00053: 53 0.822414 0.842366 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2982 1.2714 1.1683 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 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: 0.3076 0.3809 0.3616 0.3960 6.1194 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.806680 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.828386 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210853 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499184 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495678 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830357046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243256404 Ry :2S 001: 2S -59.166855762 Ry :2PP001: 2P* -50.869127423 Ry :2P 001: 2P -49.951699773 Ry :3S 001: 3S -5.836359430 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.799 0.000 0.000 -581.799 :1S 002: 1S -860.072512191 Ry :2S 002: 2S -108.204902889 Ry :2PP002: 2P* -96.561461846 Ry :2P 002: 2P -93.874176957 Ry :3S 002: 3S -12.961767356 Ry :3PP002: 3P* -9.050726138 Ry :3P 002: 3P -8.681675455 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544951206 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.752 0.000 0.000 -763.752 :1S 004: 1S -2844.675341789 Ry :2S 004: 2S -451.659508679 Ry :2PP004: 2P* -425.873817346 Ry :2P 004: 2P -395.508464330 Ry :3S 004: 3S -95.664302789 Ry :3PP004: 3P* -84.798346266 Ry :3P 004: 3P -78.879857442 Ry :3DD004: 3D* -59.858028354 Ry :3D 004: 3D -58.591868568 Ry :4S 004: 4S -18.370160359 Ry :4PP004: 4P* -14.373350342 Ry :4P 004: 4P -13.115586889 Ry :4DD004: 4D* -6.567167283 Ry :4D 004: 4D -6.349051918 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867573 0.000000 14883.121657 14888.989230 :RTO002: 2 39.247463 0.000000 34991.570500 35030.817963 :RTO003: 3 15.200886 0.000000 304.050015 319.250902 :RTO004: 4 321.199583 0.000000 350518.813523 350840.013106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213767 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000551 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001059 :DIS : CHARGE DISTANCE ( 0.0009518 for atom 1 spin 1) 0.0003428 :BIG check (qbig,qrms,qtot) 0.317D-03 0.351D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10670 DISTAN 0.0002453 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003854 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0366 Expected 0.0687 Next 0.0670 All 1.0374 :INFO : Bounds 0.394D-01 0.200D+00 0.149D+01 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 1.037 PRED 0.069 NEXT 0.067 :INFO : DMIXM and Projections 0.394D-01 0.670D-01 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.141D-03 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.835D-03 |PRATT|= 0.652D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213029 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.806 0.000 0.000 159.806 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.195 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.806 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.195 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.195000000 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 = 0.55084E+00 :EFG001: EFG = 0.84098 *10**21 V / m**2 V20 TOT/SRF= 0.72831 -0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42049 0.00000 0.00000 -0.42049 0.00000 0.00000 0.00000 -0.42049 0.00000 0.00000 -0.42049 0.00000 0.00000 0.00000 0.84098 0.00000 0.00000 0.84098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86772 *10**21 V / m**2 V20 TOT/SRF= -1.61749 -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 0.93386 0.00000 0.00000 0.93386 0.00000 0.00000 0.00000 0.93386 0.00000 0.00000 0.93386 0.00000 0.00000 0.00000 -1.86772 0.00000 0.00000 -1.86772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90231E-01 :EFG004: EFG = 3.50670 *10**21 V / m**2 V20 TOT/SRF= 3.03689 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75335 0.00000 0.00000 -1.75335 0.00000 0.00000 0.00000 -1.75335 0.00000 0.00000 -1.75335 0.00000 0.00000 0.00000 3.50670 0.00000 0.00000 3.50670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.836 0.000 0.000 741.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.987 0.000 0.000 884.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556768E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556768E-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 0.4214690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214690E-02 :DEN : DENSITY INTEGRALS = -19163.457558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05149 -0.29121 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3475050 -3.3475050 -3.3434014 -3.3434014 -3.3376982 :EIG00006: -3.3368267 -1.9686070 -1.9683646 -1.9678098 -1.9678098 :EIG00011: -1.9677525 -1.9677525 -1.9676125 -1.9675926 -1.9667787 :EIG00016: -1.9667330 -1.7310649 -1.7143976 -0.7939376 -0.6958182 :EIG00021: -0.5448438 -0.5448438 -0.5184651 -0.5097849 -0.5097849 :EIG00026: -0.4254110 -0.2544705 -0.1729146 0.2470269 0.2824468 :EIG00031: 0.2865154 0.3042855 0.3042855 0.3375376 0.3375376 :EIG00036: 0.3430448 0.3923352 0.4130869 0.4130869 0.4140348 :EIG00041: 0.4140348 0.4899062 0.5276022 0.5291372 0.5557287 :EIG00046: 0.5557287 0.5700927 0.6799654 0.7542362 0.7542362 :EIG00051: 0.7581647 0.7835949 0.8344374 0.8349445 0.8365648 :EIG00056: 0.8484419 0.8484419 0.8574137 0.8574137 0.8592519 :EIG00061: 0.8624842 0.8671558 0.8671558 0.8745319 0.8830819 :EIG00066: 0.8830819 0.9005156 0.9363144 0.9634650 0.9931950 :EIG00071: 1.0110167 1.0595010 1.0801273 1.0869790 1.0869790 :EIG00076: 1.1078522 1.1078522 1.1831306 1.2508915 1.2508915 :EIG00081: 1.2674866 1.3574069 1.4378585 1.4617615 1.4617615 :EIG00086: 1.5264670 1.5313696 1.5703452 1.5762603 1.5762603 :EIG00091: 1.6789334 1.6789334 1.6922180 1.7607748 1.8687783 :EIG00096: 1.9084271 1.9084271 1.9482697 1.9675882 1.9675882 :EIG00101: 1.9687530 1.9910488 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369594 0.421849 2.00000000 :BAN00039: 39 0.378314 0.439498 2.00000000 :BAN00040: 40 0.401652 0.441220 2.00000000 :BAN00041: 41 0.414035 0.458150 2.00000000 :BAN00042: 42 0.440461 0.494297 2.00000000 :BAN00043: 43 0.451279 0.527605 2.00000000 :BAN00044: 44 0.460403 0.546761 1.98156830 :BAN00045: 45 0.494317 0.557282 1.93405043 :BAN00046: 46 0.496394 0.557282 1.90546746 :BAN00047: 47 0.514542 0.657693 0.09560081 :BAN00048: 48 0.517783 0.681862 0.08331300 :BAN00049: 49 0.593341 0.754236 0.00000000 :BAN00050: 50 0.593808 0.754236 0.00000000 :BAN00051: 51 0.743760 0.835679 0.00000000 :BAN00052: 52 0.783595 0.837000 0.00000000 :BAN00053: 53 0.822415 0.842366 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2982 1.2714 1.1683 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 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: 0.3076 0.3809 0.3616 0.3960 6.1195 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.810491 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.828300 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210843 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499178 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495625 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830689293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243268901 Ry :2S 001: 2S -59.166869712 Ry :2PP001: 2P* -50.869141298 Ry :2P 001: 2P -49.951713654 Ry :3S 001: 3S -5.836368208 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.974 0.000 0.000 -581.974 :1S 002: 1S -860.072519535 Ry :2S 002: 2S -108.204909304 Ry :2PP002: 2P* -96.561468377 Ry :2P 002: 2P -93.874183472 Ry :3S 002: 3S -12.961773562 Ry :3PP002: 3P* -9.050732342 Ry :3P 002: 3P -8.681681658 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544951968 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 -2844.675342965 Ry :2S 004: 2S -451.659509495 Ry :2PP004: 2P* -425.873818247 Ry :2P 004: 2P -395.508465201 Ry :3S 004: 3S -95.664302857 Ry :3PP004: 3P* -84.798346370 Ry :3P 004: 3P -78.879857510 Ry :3DD004: 3D* -59.858028523 Ry :3D 004: 3D -58.591868724 Ry :4S 004: 4S -18.370159840 Ry :4PP004: 4P* -14.373349815 Ry :4P 004: 4P -13.115586343 Ry :4DD004: 4D* -6.567166718 Ry :4D 004: 4D -6.349051348 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867569 0.000000 14883.121886 14888.989455 :RTO002: 2 39.247585 0.000000 34991.570302 35030.817887 :RTO003: 3 15.200888 0.000000 304.050015 319.250903 :RTO004: 4 321.199540 0.000000 350518.813422 350840.012962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4179976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213029 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001032 :DIS : CHARGE DISTANCE ( 0.0008983 for atom 1 spin 1) 0.0003265 :BIG check (qbig,qrms,qtot) 0.299D-03 0.332D-03 0.327D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10673 DISTAN 0.0002317 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003614 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9411 Expected 0.0670 Next 0.0713 All 0.9381 :INFO : Bounds 0.420D-01 0.200D+00 0.140D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 3.740 RED 0.941 PRED 0.067 NEXT 0.071 :INFO : DMIXM and Projections 0.420D-01 0.713D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.141D-03 ANGLE= 161.1 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.652D-03 ANGLE= 150.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4252400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213034 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.862 0.000 0.000 159.862 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.203 0.000 0.000 121.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.862 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.203 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.862000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.203000000 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 = 0.55084E+00 :EFG001: EFG = 0.84334 *10**21 V / m**2 V20 TOT/SRF= 0.73036 -0.03462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42167 0.00000 0.00000 -0.42167 0.00000 0.00000 0.00000 -0.42167 0.00000 0.00000 -0.42167 0.00000 0.00000 0.00000 0.84334 0.00000 0.00000 0.84334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34437E+00 :EFG002: EFG = -1.86818 *10**21 V / m**2 V20 TOT/SRF= -1.61790 -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 0.93409 0.00000 0.00000 0.93409 0.00000 0.00000 0.00000 0.93409 0.00000 0.00000 0.93409 0.00000 0.00000 0.00000 -1.86818 0.00000 0.00000 -1.86818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63955E+00 :EFG003: EFG = 1.07950 *10**21 V / m**2 V20 TOT/SRF= 0.93487 -0.09372 V22 TOT/SRF= 0.00000 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 = 0.90229E-01 :EFG004: EFG = 3.50699 *10**21 V / m**2 V20 TOT/SRF= 3.03714 0.01227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 -1.75350 0.00000 0.00000 -1.75350 0.00000 0.00000 0.00000 3.50699 0.00000 0.00000 3.50699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.647 0.000 0.000 741.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.034 0.000 0.000 885.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3556692E-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 0.4214683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214683E-02 :DEN : DENSITY INTEGRALS = -19163.458244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83430 v5,v5c,v5x -1.05148 -0.29120 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33453 0.96936 -0.63483 v5,v5c,v5x 0.33453 0.96936 -0.63483 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3474939 -3.3474939 -3.3433903 -3.3433903 -3.3376983 :EIG00006: -3.3368269 -1.9686007 -1.9683583 -1.9678032 -1.9678032 :EIG00011: -1.9677459 -1.9677459 -1.9676061 -1.9675862 -1.9667721 :EIG00016: -1.9667264 -1.7310661 -1.7143988 -0.7939389 -0.6958195 :EIG00021: -0.5448451 -0.5448451 -0.5184664 -0.5097862 -0.5097862 :EIG00026: -0.4254120 -0.2544670 -0.1729112 0.2470280 0.2824495 :EIG00031: 0.2865141 0.3042843 0.3042843 0.3375400 0.3375400 :EIG00036: 0.3430493 0.3923456 0.4130901 0.4130901 0.4140340 :EIG00041: 0.4140340 0.4899059 0.5276133 0.5291374 0.5557322 :EIG00046: 0.5557322 0.5701048 0.6799667 0.7542387 0.7542387 :EIG00051: 0.7581637 0.7835932 0.8344426 0.8349432 0.8365655 :EIG00056: 0.8484407 0.8484407 0.8574126 0.8574126 0.8592507 :EIG00061: 0.8624833 0.8671547 0.8671547 0.8745310 0.8830808 :EIG00066: 0.8830808 0.9005145 0.9363136 0.9634644 0.9931931 :EIG00071: 1.0110155 1.0595014 1.0801270 1.0869801 1.0869801 :EIG00076: 1.1078518 1.1078518 1.1831307 1.2508920 1.2508920 :EIG00081: 1.2674850 1.3574080 1.4378603 1.4617629 1.4617629 :EIG00086: 1.5264703 1.5313692 1.5703460 1.5762613 1.5762613 :EIG00091: 1.6789337 1.6789337 1.6922196 1.7607744 1.8687776 :EIG00096: 1.9084271 1.9084271 1.9482683 1.9675894 1.9675894 :EIG00101: 1.9687529 1.9910499 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369598 0.421848 2.00000000 :BAN00039: 39 0.378317 0.439501 2.00000000 :BAN00040: 40 0.401651 0.441224 2.00000000 :BAN00041: 41 0.414034 0.458157 2.00000000 :BAN00042: 42 0.440465 0.494296 2.00000000 :BAN00043: 43 0.451282 0.527616 2.00000000 :BAN00044: 44 0.460405 0.546761 1.98157267 :BAN00045: 45 0.494325 0.557285 1.93404713 :BAN00046: 46 0.496399 0.557285 1.90547873 :BAN00047: 47 0.514549 0.657695 0.09559553 :BAN00048: 48 0.517788 0.681864 0.08330593 :BAN00049: 49 0.593348 0.754239 0.00000000 :BAN00050: 50 0.593815 0.754239 0.00000000 :BAN00051: 51 0.743762 0.835678 0.00000000 :BAN00052: 52 0.783593 0.836999 0.00000000 :BAN00053: 53 0.822414 0.842365 0.00000000 Energy to separate low and high energystates: 0.16775 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04039 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1918 0.0261 2.1185 4.3053 0.0000 1.2982 1.2714 1.1683 2.4539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3044 0.0724 -0.2227 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: 0.3076 0.3809 0.3616 0.3960 6.1194 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.807287 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1938 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1128 -0.1958 0.0128 -0.3713 9.9608 -1.9676 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5905 0.3955 0.0566 0.4681 0.0099 0.4773 :VZZ002: EFG INSIDE SPHERE 2 = -1.828434 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 3.0150 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3740 4.3257 0.3054 0.0153 0.3523 0.0038 0.3371 :VZZ003: EFG INSIDE SPHERE 3 = 1.210833 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499183 :PCS004: PARTIAL 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 0.1630 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3258 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495689 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830393659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243259558 Ry :2S 001: 2S -59.166858565 Ry :2PP001: 2P* -50.869130293 Ry :2P 001: 2P -49.951702637 Ry :3S 001: 3S -5.836360486 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 581.831 0.000 0.000 -581.831 :1S 002: 1S -860.072513119 Ry :2S 002: 2S -108.204903252 Ry :2PP002: 2P* -96.561462307 Ry :2P 002: 2P -93.874177405 Ry :3S 002: 3S -12.961766919 Ry :3PP002: 3P* -9.050725711 Ry :3P 002: 3P -8.681675022 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544953170 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.827 0.000 0.000 -763.827 :1S 004: 1S -2844.675343114 Ry :2S 004: 2S -451.659509835 Ry :2PP004: 2P* -425.873818540 Ry :2P 004: 2P -395.508465511 Ry :3S 004: 3S -95.664303617 Ry :3PP004: 3P* -84.798347109 Ry :3P 004: 3P -78.879858269 Ry :3DD004: 3D* -59.858029225 Ry :3D 004: 3D -58.591869434 Ry :4S 004: 4S -18.370160930 Ry :4PP004: 4P* -14.373350910 Ry :4P 004: 4P -13.115587449 Ry :4DD004: 4D* -6.567167835 Ry :4D 004: 4D -6.349052468 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867570 0.000000 14883.121665 14888.989235 :RTO002: 2 39.247463 0.000000 34991.570335 35030.817798 :RTO003: 3 15.200888 0.000000 304.050015 319.250903 :RTO004: 4 321.199567 0.000000 350518.813554 350840.013122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4180538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213795 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966722 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4252400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8265498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213034 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000579 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001055 :DIS : CHARGE DISTANCE ( 0.0009413 for atom 1 spin 1) 0.0003407 :BIG check (qbig,qrms,qtot) 0.314D-03 0.348D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10670 DISTAN 0.0002429 :CHARG: CLM CHARGE TOTAL 7.36652 DISTAN 0.0003787 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 1.0481 Expected 0.0713 Next 0.1200 All 1.0479 :INFO : Bounds 0.401D-01 0.200D+00 0.834D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 4.109 RED 1.048 PRED 0.071 NEXT 0.120 :INFO : DMIXM and Projections 0.401D-01 0.120D+00 :DIRP : |BROYD|= 0.334D-02 |PRATT|= 0.155D-03 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.655D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4255511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212952 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.816 0.000 0.000 159.816 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.207 0.000 0.000 121.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.816 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.207000000 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 = 0.55083E+00 :EFG001: EFG = 0.79755 *10**21 V / m**2 V20 TOT/SRF= 0.69070 -0.03519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39878 0.00000 0.00000 -0.39878 0.00000 0.00000 0.00000 -0.39878 0.00000 0.00000 -0.39878 0.00000 0.00000 0.00000 0.79755 0.00000 0.00000 0.79755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85899 *10**21 V / m**2 V20 TOT/SRF= -1.60993 -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 0.92950 0.00000 0.00000 0.92950 0.00000 0.00000 0.00000 0.92950 0.00000 0.00000 0.92950 0.00000 0.00000 0.00000 -1.85899 0.00000 0.00000 -1.85899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08036 *10**21 V / m**2 V20 TOT/SRF= 0.93562 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 -0.54018 0.00000 0.00000 -0.54018 0.00000 0.00000 0.00000 1.08036 0.00000 0.00000 1.08036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90252E-01 :EFG004: EFG = 3.50296 *10**21 V / m**2 V20 TOT/SRF= 3.03365 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75148 0.00000 0.00000 -1.75148 0.00000 0.00000 0.00000 -1.75148 0.00000 0.00000 -1.75148 0.00000 0.00000 0.00000 3.50296 0.00000 0.00000 3.50296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.194 0.000 0.000 745.194 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 884.903 0.000 0.000 884.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654063E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654063E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214855E-02 :DEN : DENSITY INTEGRALS = -19163.444790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83430 v5,v5c,v5x -1.05167 -0.29138 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477070 -3.3477070 -3.3436039 -3.3436039 -3.3376977 :EIG00006: -3.3368262 -1.9687320 -1.9684896 -1.9679414 -1.9679414 :EIG00011: -1.9678841 -1.9678841 -1.9677394 -1.9677195 -1.9669112 :EIG00016: -1.9668655 -1.7310411 -1.7143733 -0.7939198 -0.6958034 :EIG00021: -0.5448213 -0.5448213 -0.5184407 -0.5097616 -0.5097616 :EIG00026: -0.4253938 -0.2545329 -0.1729774 0.2470014 0.2823973 :EIG00031: 0.2865311 0.3043009 0.3043009 0.3374937 0.3374937 :EIG00036: 0.3429630 0.3921464 0.4130296 0.4130296 0.4140410 :EIG00041: 0.4140410 0.4899145 0.5274055 0.5291342 0.5556652 :EIG00046: 0.5556652 0.5698728 0.6799396 0.7541908 0.7541908 :EIG00051: 0.7581843 0.7836307 0.8343461 0.8349695 0.8365533 :EIG00056: 0.8484673 0.8484673 0.8574399 0.8574399 0.8592807 :EIG00061: 0.8625062 0.8671816 0.8671816 0.8745517 0.8831074 :EIG00066: 0.8831074 0.9005353 0.9363329 0.9634744 0.9932320 :EIG00071: 1.0110354 1.0594951 1.0801294 1.0869590 1.0869590 :EIG00076: 1.1078596 1.1078596 1.1831244 1.2508811 1.2508811 :EIG00081: 1.2675148 1.3573883 1.4378245 1.4617341 1.4617341 :EIG00086: 1.5264083 1.5313743 1.5703327 1.5762414 1.5762414 :EIG00091: 1.6789226 1.6789226 1.6921935 1.7607839 1.8687920 :EIG00096: 1.9084306 1.9084306 1.9482933 1.9675644 1.9675644 :EIG00101: 1.9687551 1.9910233 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369527 0.421854 2.00000000 :BAN00039: 39 0.378265 0.439440 2.00000000 :BAN00040: 40 0.401657 0.441162 2.00000000 :BAN00041: 41 0.414041 0.458008 2.00000000 :BAN00042: 42 0.440386 0.494303 2.00000000 :BAN00043: 43 0.451219 0.527408 2.00000000 :BAN00044: 44 0.460352 0.546755 1.98149014 :BAN00045: 45 0.494168 0.557220 1.93411524 :BAN00046: 46 0.496295 0.557220 1.90526626 :BAN00047: 47 0.514422 0.657642 0.09569208 :BAN00048: 48 0.517690 0.681823 0.08343629 :BAN00049: 49 0.593205 0.754191 0.00000000 :BAN00050: 50 0.593673 0.754191 0.00000000 :BAN00051: 51 0.743719 0.835699 0.00000000 :BAN00052: 52 0.783631 0.837026 0.00000000 :BAN00053: 53 0.822439 0.842389 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04032 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4238 6.1925 0.0261 2.1184 4.3053 0.0000 1.2978 1.2722 1.1689 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3615 0.3959 6.1201 0.4812 0.0200 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.867607 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603310.0175 0.0102 0.5400 1.0633 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0129 -0.3712 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4680 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.826390 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3739 4.3257 0.3054 0.0153 0.3523 0.0038 0.3370 :VZZ003: EFG INSIDE SPHERE 3 = 1.210888 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499075 :PCS004: PARTIAL 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 3.3657 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2738 0.3279 0.3642 0.3257 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.494606 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836407132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1647219881 = 26.1740537426 sum_i Sigma_oo(i)*n(i)/2= 81.92054175 *n/2= 81.9548944773 :EORB -0.704142430072 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243448184 Ry :2S 001: 2S -59.167080777 Ry :2PP001: 2P* -50.869350060 Ry :2P 001: 2P -49.951922600 Ry :3S 001: 3S -5.836509714 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.556 0.000 0.000 -584.556 :1S 002: 1S -860.072660652 Ry :2S 002: 2S -108.205040121 Ry :2PP002: 2P* -96.561600198 Ry :2P 002: 2P -93.874315154 Ry :3S 002: 3S -12.961906530 Ry :3PP002: 3P* -9.050865022 Ry :3P 002: 3P -8.681814288 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544935407 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 -2844.675330354 Ry :2S 004: 2S -451.659492899 Ry :2PP004: 2P* -425.873802595 Ry :2P 004: 2P -395.508449223 Ry :3S 004: 3S -95.664278248 Ry :3PP004: 3P* -84.798322138 Ry :3P 004: 3P -78.879832931 Ry :3DD004: 3D* -59.858004973 Ry :3D 004: 3D -58.591845041 Ry :4S 004: 4S -18.370131439 Ry :4PP004: 4P* -14.373321518 Ry :4P 004: 4P -13.115558083 Ry :4DD004: 4D* -6.567138772 Ry :4D 004: 4D -6.349023429 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867513 0.000000 14883.125819 14888.993332 :RTO002: 2 39.249936 0.000000 34991.569166 35030.819102 :RTO003: 3 15.200872 0.000000 304.050005 319.250877 :RTO004: 4 321.198586 0.000000 350518.810353 350840.008939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4169512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8262793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213443 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4255511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212952 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000378 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0001709 for atom 1 spin 1) 0.0000832 :BIG check (qbig,qrms,qtot) 0.570D-04 0.693D-04 0.832D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10719 DISTAN 0.0000618 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0000371 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.1928 Expected 0.1200 Next 0.9815 All 0.1106 :INFO : Bounds 0.802D-01 0.200D+00 0.102D+00 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 0.193 PRED 0.120 NEXT 0.981 :INFO : DMIXM and Projections 0.802D-01 0.981D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.729D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.144D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4255255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212997 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.484353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.638 0.000 0.000 160.638 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.221 0.000 0.000 121.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.638 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.638000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.221000000 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 = 0.55084E+00 :EFG001: EFG = 0.79988 *10**21 V / m**2 V20 TOT/SRF= 0.69272 -0.03519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39994 0.00000 0.00000 -0.39994 0.00000 0.00000 0.00000 -0.39994 0.00000 0.00000 -0.39994 0.00000 0.00000 0.00000 0.79988 0.00000 0.00000 0.79988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85893 *10**21 V / m**2 V20 TOT/SRF= -1.60988 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92946 0.00000 0.00000 0.92946 0.00000 0.00000 0.00000 0.92946 0.00000 0.00000 0.92946 0.00000 0.00000 0.00000 -1.85893 0.00000 0.00000 -1.85893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08052 *10**21 V / m**2 V20 TOT/SRF= 0.93576 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 -0.54026 0.00000 0.00000 -0.54026 0.00000 0.00000 0.00000 1.08052 0.00000 0.00000 1.08052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90248E-01 :EFG004: EFG = 3.50296 *10**21 V / m**2 V20 TOT/SRF= 3.03365 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75148 0.00000 0.00000 -1.75148 0.00000 0.00000 0.00000 -1.75148 0.00000 0.00000 -1.75148 0.00000 0.00000 0.00000 3.50296 0.00000 0.00000 3.50296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.099 0.000 0.000 745.099 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 884.988 0.000 0.000 884.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214887E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214887E-02 :DEN : DENSITY INTEGRALS = -19163.444318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83430 v5,v5c,v5x -1.05167 -0.29137 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477012 -3.3477012 -3.3435981 -3.3435981 -3.3376938 :EIG00006: -3.3368223 -1.9687327 -1.9684903 -1.9679423 -1.9679423 :EIG00011: -1.9678850 -1.9678850 -1.9677402 -1.9677203 -1.9669121 :EIG00016: -1.9668664 -1.7310450 -1.7143773 -0.7939232 -0.6958068 :EIG00021: -0.5448255 -0.5448255 -0.5184440 -0.5097657 -0.5097657 :EIG00026: -0.4253967 -0.2545311 -0.1729764 0.2469994 0.2823983 :EIG00031: 0.2865274 0.3042976 0.3042976 0.3374968 0.3374968 :EIG00036: 0.3429649 0.3921525 0.4130329 0.4130329 0.4140385 :EIG00041: 0.4140385 0.4899190 0.5274118 0.5291369 0.5556693 :EIG00046: 0.5556693 0.5698791 0.6799388 0.7541923 0.7541923 :EIG00051: 0.7581828 0.7836281 0.8343488 0.8349649 0.8365529 :EIG00056: 0.8484627 0.8484627 0.8574360 0.8574360 0.8592766 :EIG00061: 0.8625032 0.8671776 0.8671776 0.8745476 0.8831029 :EIG00066: 0.8831029 0.9005314 0.9363303 0.9634712 0.9932303 :EIG00071: 1.0110312 1.0594959 1.0801274 1.0869582 1.0869582 :EIG00076: 1.1078579 1.1078579 1.1831220 1.2508801 1.2508801 :EIG00081: 1.2675139 1.3573878 1.4378239 1.4617331 1.4617331 :EIG00086: 1.5264107 1.5313715 1.5703345 1.5762423 1.5762423 :EIG00091: 1.6789203 1.6789203 1.6921957 1.7607836 1.8687919 :EIG00096: 1.9084309 1.9084309 1.9482916 1.9675632 1.9675632 :EIG00101: 1.9687536 1.9910214 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369529 0.421851 2.00000000 :BAN00039: 39 0.378265 0.439444 2.00000000 :BAN00040: 40 0.401654 0.441167 2.00000000 :BAN00041: 41 0.414038 0.458014 2.00000000 :BAN00042: 42 0.440391 0.494308 2.00000000 :BAN00043: 43 0.451221 0.527414 2.00000000 :BAN00044: 44 0.460352 0.546757 1.98149083 :BAN00045: 45 0.494174 0.557224 1.93411112 :BAN00046: 46 0.496300 0.557224 1.90526888 :BAN00047: 47 0.514426 0.657644 0.09569164 :BAN00048: 48 0.517695 0.681822 0.08343752 :BAN00049: 49 0.593210 0.754192 0.00000000 :BAN00050: 50 0.593678 0.754192 0.00000000 :BAN00051: 51 0.743720 0.835695 0.00000000 :BAN00052: 52 0.783628 0.837021 0.00000000 :BAN00053: 53 0.822435 0.842385 0.00000000 Energy to separate low and high energystates: 0.16771 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1943 0.0261 2.1184 4.3053 0.0000 1.2975 1.2766 1.1694 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1219 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.043093 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3712 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5903 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787584 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421237 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210044 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498883 :PCS004: PARTIAL 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496323 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835965835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243447100 Ry :2S 001: 2S -59.167078239 Ry :2PP001: 2P* -50.869347712 Ry :2P 001: 2P -49.951920233 Ry :3S 001: 3S -5.836504754 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 -860.072668950 Ry :2S 002: 2S -108.205045568 Ry :2PP002: 2P* -96.561606161 Ry :2P 002: 2P -93.874321049 Ry :3S 002: 3S -12.961907324 Ry :3PP002: 3P* -9.050865856 Ry :3P 002: 3P -8.681815073 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936822 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.749 0.000 0.000 -763.749 :1S 004: 1S -2844.675334101 Ry :2S 004: 2S -451.659496948 Ry :2PP004: 2P* -425.873806563 Ry :2P 004: 2P -395.508453217 Ry :3S 004: 3S -95.664282879 Ry :3PP004: 3P* -84.798326744 Ry :3P 004: 3P -78.879837556 Ry :3DD004: 3D* -59.858009533 Ry :3D 004: 3D -58.591849611 Ry :4S 004: 4S -18.370136009 Ry :4PP004: 4P* -14.373326064 Ry :4P 004: 4P -13.115562605 Ry :4DD004: 4D* -6.567143236 Ry :4D 004: 4D -6.349027884 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866907 0.000000 14883.125129 14888.992036 :RTO002: 2 39.251537 0.000000 34991.569102 35030.820640 :RTO003: 3 15.200847 0.000000 304.050006 319.250853 :RTO004: 4 321.198386 0.000000 350518.811377 350840.009763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212372 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4255255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212997 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000597 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001035 :DIS : CHARGE DISTANCE ( 0.0015275 for atom 1 spin 1) 0.0004694 :BIG check (qbig,qrms,qtot) 0.509D-03 0.546D-03 0.469D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10711 DISTAN 0.0001660 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004784 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 9.3208 Expected 0.9815 Next 0.0885 All 11.1509 :INFO : Bounds 0.401D-01 0.200D+00 0.113D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.897 RED 9.321 PRED 0.981 NEXT 0.089 :INFO : DMIXM and Projections 0.401D-01 0.885D-01 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.100D-03 ANGLE= 98.5 DEGREES :DIRB : |BROYD|= 0.977D-04 |PRATT|= 0.810D-03 ANGLE= 97.5 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4255394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263235 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212971 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.592 0.000 0.000 160.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.239 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.239000000 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 = 0.55083E+00 :EFG001: EFG = 0.79846 *10**21 V / m**2 V20 TOT/SRF= 0.69148 -0.03520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39923 0.00000 0.00000 -0.39923 0.00000 0.00000 0.00000 -0.39923 0.00000 0.00000 -0.39923 0.00000 0.00000 0.00000 0.79846 0.00000 0.00000 0.79846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85886 *10**21 V / m**2 V20 TOT/SRF= -1.60982 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92943 0.00000 0.00000 0.92943 0.00000 0.00000 0.00000 0.92943 0.00000 0.00000 0.92943 0.00000 0.00000 0.00000 -1.85886 0.00000 0.00000 -1.85886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63956E+00 :EFG003: EFG = 1.08046 *10**21 V / m**2 V20 TOT/SRF= 0.93570 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 -0.54023 0.00000 0.00000 -0.54023 0.00000 0.00000 0.00000 1.08046 0.00000 0.00000 1.08046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90250E-01 :EFG004: EFG = 3.50287 *10**21 V / m**2 V20 TOT/SRF= 3.03357 0.01226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75143 0.00000 0.00000 -1.75143 0.00000 0.00000 0.00000 -1.75143 0.00000 0.00000 -1.75143 0.00000 0.00000 0.00000 3.50287 0.00000 0.00000 3.50287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.207 0.000 0.000 745.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.907 0.000 0.000 884.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3558661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654085E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214874E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214874E-02 :DEN : DENSITY INTEGRALS = -19163.444404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19853 -0.29138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63577 0.19853 -0.83430 v5,v5c,v5x -1.05167 -0.29138 -0.76029 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33452 0.96933 -0.63481 v5,v5c,v5x 0.33452 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3477057 -3.3477057 -3.3436026 -3.3436026 -3.3376951 :EIG00006: -3.3368236 -1.9687325 -1.9684901 -1.9679422 -1.9679422 :EIG00011: -1.9678848 -1.9678848 -1.9677400 -1.9677201 -1.9669119 :EIG00016: -1.9668662 -1.7310430 -1.7143752 -0.7939215 -0.6958050 :EIG00021: -0.5448232 -0.5448232 -0.5184422 -0.5097635 -0.5097635 :EIG00026: -0.4253952 -0.2545327 -0.1729774 0.2470001 0.2823973 :EIG00031: 0.2865294 0.3042994 0.3042994 0.3374950 0.3374950 :EIG00036: 0.3429631 0.3921476 0.4130308 0.4130308 0.4140397 :EIG00041: 0.4140397 0.4899172 0.5274068 0.5291359 0.5556668 :EIG00046: 0.5556668 0.5698740 0.6799389 0.7541914 0.7541914 :EIG00051: 0.7581836 0.7836294 0.8343464 0.8349671 0.8365528 :EIG00056: 0.8484648 0.8484648 0.8574377 0.8574377 0.8592785 :EIG00061: 0.8625044 0.8671794 0.8671794 0.8745495 0.8831049 :EIG00066: 0.8831049 0.9005335 0.9363315 0.9634729 0.9932312 :EIG00071: 1.0110335 1.0594953 1.0801285 1.0869583 1.0869583 :EIG00076: 1.1078587 1.1078587 1.1831233 1.2508805 1.2508805 :EIG00081: 1.2675145 1.3573876 1.4378239 1.4617333 1.4617333 :EIG00086: 1.5264089 1.5313730 1.5703334 1.5762415 1.5762415 :EIG00091: 1.6789214 1.6789214 1.6921939 1.7607838 1.8687919 :EIG00096: 1.9084306 1.9084306 1.9482927 1.9675636 1.9675636 :EIG00101: 1.9687542 1.9910221 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369527 0.421852 2.00000000 :BAN00039: 39 0.378264 0.439442 2.00000000 :BAN00040: 40 0.401656 0.441164 2.00000000 :BAN00041: 41 0.414040 0.458010 2.00000000 :BAN00042: 42 0.440388 0.494306 2.00000000 :BAN00043: 43 0.451220 0.527410 2.00000000 :BAN00044: 44 0.460352 0.546756 1.98148950 :BAN00045: 45 0.494170 0.557221 1.93411371 :BAN00046: 46 0.496297 0.557221 1.90526503 :BAN00047: 47 0.514423 0.657643 0.09569303 :BAN00048: 48 0.517692 0.681822 0.08343872 :BAN00049: 49 0.593206 0.754191 0.00000000 :BAN00050: 50 0.593674 0.754191 0.00000000 :BAN00051: 51 0.743719 0.835697 0.00000000 :BAN00052: 52 0.783629 0.837024 0.00000000 :BAN00053: 53 0.822437 0.842387 0.00000000 Energy to separate low and high energystates: 0.16770 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04033 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1943 0.0261 2.1184 4.3053 0.0000 1.2975 1.2766 1.1694 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3046 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1219 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.044017 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3712 9.9608 -1.9677 0.0003 -1.6815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5903 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.787384 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421238 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.210060 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 1.6796 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496361 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836009182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243448615 Ry :2S 001: 2S -59.167080513 Ry :2PP001: 2P* -50.869349886 Ry :2P 001: 2P -49.951922417 Ry :3S 001: 3S -5.836508106 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.570 0.000 0.000 -584.570 :1S 002: 1S -860.072664982 Ry :2S 002: 2S -108.205042839 Ry :2PP002: 2P* -96.561603197 Ry :2P 002: 2P -93.874318116 Ry :3S 002: 3S -12.961907125 Ry :3PP002: 3P* -9.050865650 Ry :3P 002: 3P -8.681814901 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544936949 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.681 0.000 0.000 -763.681 :1S 004: 1S -2844.675333801 Ry :2S 004: 2S -451.659496356 Ry :2PP004: 2P* -425.873806042 Ry :2P 004: 2P -395.508452672 Ry :3S 004: 3S -95.664281679 Ry :3PP004: 3P* -84.798325573 Ry :3P 004: 3P -78.879836357 Ry :3DD004: 3D* -59.858008415 Ry :3D 004: 3D -58.591848481 Ry :4S 004: 4S -18.370134319 Ry :4PP004: 4P* -14.373324363 Ry :4P 004: 4P -13.115560885 Ry :4DD004: 4D* -6.567141485 Ry :4D 004: 4D -6.349026128 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866931 0.000000 14883.125425 14888.992355 :RTO002: 2 39.251548 0.000000 34991.569089 35030.820637 :RTO003: 3 15.200853 0.000000 304.050007 319.250860 :RTO004: 4 321.198375 0.000000 350518.811025 350840.009400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212377 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4255394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263235 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212971 :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 = 0.0015433 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001951 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000567 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001057 :DIS : CHARGE DISTANCE ( 0.0015433 for atom 1 spin 1) 0.0004752 :BIG check (qbig,qrms,qtot) 0.514D-03 0.552D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10714 DISTAN 0.0001674 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004825 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 1.0083 Expected 0.0885 Next 0.0531 All 1.0086 :INFO : Bounds 0.397D-01 0.200D+00 0.188D+01 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 1.008 PRED 0.089 NEXT 0.053 :INFO : DMIXM and Projections 0.397D-01 0.531D-01 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.103D-03 ANGLE= 78.8 DEGREES :DIRB : |BROYD|= 0.979D-03 |PRATT|= 0.810D-03 ANGLE= 77.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263046 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.637 0.000 0.000 160.637 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.226 0.000 0.000 121.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.637 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.637000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.226000000 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 = 0.55087E+00 :EFG001: EFG = 0.80989 *10**21 V / m**2 V20 TOT/SRF= 0.70139 -0.03517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 0.80989 0.00000 0.00000 0.80989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85928 *10**21 V / m**2 V20 TOT/SRF= -1.61019 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92964 0.00000 0.00000 0.92964 0.00000 0.00000 0.00000 0.92964 0.00000 0.00000 0.92964 0.00000 0.00000 0.00000 -1.85928 0.00000 0.00000 -1.85928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08104 *10**21 V / m**2 V20 TOT/SRF= 0.93621 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54052 0.00000 0.00000 -0.54052 0.00000 0.00000 0.00000 -0.54052 0.00000 0.00000 -0.54052 0.00000 0.00000 0.00000 1.08104 0.00000 0.00000 1.08104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.50381 *10**21 V / m**2 V20 TOT/SRF= 3.03439 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75190 0.00000 0.00000 -1.75190 0.00000 0.00000 0.00000 -1.75190 0.00000 0.00000 -1.75190 0.00000 0.00000 0.00000 3.50381 0.00000 0.00000 3.50381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.319 0.000 0.000 744.319 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 885.655 0.000 0.000 885.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557671E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557671E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214983E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214983E-02 :DEN : DENSITY INTEGRALS = -19163.443372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05163 -0.29133 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63481 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476754 -3.3476754 -3.3435723 -3.3435723 -3.3376900 :EIG00006: -3.3368185 -1.9687410 -1.9684986 -1.9679506 -1.9679506 :EIG00011: -1.9678933 -1.9678933 -1.9677485 -1.9677286 -1.9669203 :EIG00016: -1.9668746 -1.7310584 -1.7143904 -0.7939346 -0.6958181 :EIG00021: -0.5448407 -0.5448407 -0.5184556 -0.5097805 -0.5097805 :EIG00026: -0.4254068 -0.2545213 -0.1729713 0.2469937 0.2824028 :EIG00031: 0.2865139 0.3042860 0.3042860 0.3375076 0.3375076 :EIG00036: 0.3429763 0.3921822 0.4130454 0.4130454 0.4140298 :EIG00041: 0.4140298 0.4899294 0.5274421 0.5291417 0.5556833 :EIG00046: 0.5556833 0.5699090 0.6799364 0.7541956 0.7541956 :EIG00051: 0.7581767 0.7836199 0.8343637 0.8349513 0.8365532 :EIG00056: 0.8484500 0.8484500 0.8574261 0.8574261 0.8592658 :EIG00061: 0.8624966 0.8671679 0.8671679 0.8745367 0.8830907 :EIG00066: 0.8830907 0.9005161 0.9363240 0.9634590 0.9932248 :EIG00071: 1.0110145 1.0594992 1.0801193 1.0869572 1.0869572 :EIG00076: 1.1078526 1.1078526 1.1831122 1.2508767 1.2508767 :EIG00081: 1.2675096 1.3573889 1.4378220 1.4617307 1.4617307 :EIG00086: 1.5264218 1.5313601 1.5703416 1.5762475 1.5762475 :EIG00091: 1.6789115 1.6789115 1.6922087 1.7607823 1.8687921 :EIG00096: 1.9084335 1.9084335 1.9482838 1.9675586 1.9675586 :EIG00101: 1.9687489 1.9910158 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369536 0.421842 2.00000000 :BAN00039: 39 0.378267 0.439458 2.00000000 :BAN00040: 40 0.401645 0.441183 2.00000000 :BAN00041: 41 0.414030 0.458038 2.00000000 :BAN00042: 42 0.440409 0.494318 2.00000000 :BAN00043: 43 0.451229 0.527445 2.00000000 :BAN00044: 44 0.460353 0.546761 1.98149987 :BAN00045: 45 0.494199 0.557237 1.93409510 :BAN00046: 46 0.496316 0.557237 1.90529514 :BAN00047: 47 0.514446 0.657649 0.09568184 :BAN00048: 48 0.517712 0.681822 0.08342806 :BAN00049: 49 0.593230 0.754196 0.00000000 :BAN00050: 50 0.593698 0.754196 0.00000000 :BAN00051: 51 0.743722 0.835684 0.00000000 :BAN00052: 52 0.783620 0.837008 0.00000000 :BAN00053: 53 0.822427 0.842372 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2975 1.2765 1.1693 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1217 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.036709 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788944 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421229 :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 1.4813 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209932 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496022 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835927869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243445538 Ry :2S 001: 2S -59.167072286 Ry :2PP001: 2P* -50.869342426 Ry :2P 001: 2P -49.951914882 Ry :3S 001: 3S -5.836487168 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.074 0.000 0.000 -584.074 :1S 002: 1S -860.072707979 Ry :2S 002: 2S -108.205074686 Ry :2PP002: 2P* -96.561637143 Ry :2P 002: 2P -93.874351789 Ry :3S 002: 3S -12.961916103 Ry :3PP002: 3P* -9.050874657 Ry :3P 002: 3P -8.681823580 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544932456 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.308 0.000 0.000 -764.308 :1S 004: 1S -2844.675329314 Ry :2S 004: 2S -451.659494664 Ry :2PP004: 2P* -425.873803669 Ry :2P 004: 2P -395.508450532 Ry :3S 004: 3S -95.664285886 Ry :3PP004: 3P* -84.798329489 Ry :3P 004: 3P -78.879840564 Ry :3DD004: 3D* -59.858011821 Ry :3D 004: 3D -58.591851994 Ry :4S 004: 4S -18.370144137 Ry :4PP004: 4P* -14.373334346 Ry :4P 004: 4P -13.115571135 Ry :4DD004: 4D* -6.567152197 Ry :4D 004: 4D -6.349036924 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866722 0.000000 14883.122941 14888.989663 :RTO002: 2 39.251555 0.000000 34991.569291 35030.820847 :RTO003: 3 15.200792 0.000000 304.049997 319.250789 :RTO004: 4 321.198319 0.000000 350518.813802 350840.012120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212291 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263046 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213211 :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 = 0.0014548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000888 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000947 :DIS : CHARGE DISTANCE ( 0.0014548 for atom 1 spin 1) 0.0004404 :BIG check (qbig,qrms,qtot) 0.485D-03 0.518D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10683 DISTAN 0.0001593 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004532 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.9456 Expected 0.0531 Next 0.0519 All 0.9394 :INFO : Bounds 0.423D-01 0.200D+00 0.193D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.946 PRED 0.053 NEXT 0.052 :INFO : DMIXM and Projections 0.423D-01 0.519D-01 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.106D-03 ANGLE= 76.8 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.811D-03 ANGLE= 87.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4254039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213240 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965372 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.245 0.000 0.000 160.245 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 0.000 160.245 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 160.245000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.81132 *10**21 V / m**2 V20 TOT/SRF= 0.70262 -0.03516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40566 0.00000 0.00000 -0.40566 0.00000 0.00000 0.00000 -0.40566 0.00000 0.00000 -0.40566 0.00000 0.00000 0.00000 0.81132 0.00000 0.00000 0.81132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85950 *10**21 V / m**2 V20 TOT/SRF= -1.61037 -0.02152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92975 0.00000 0.00000 0.92975 0.00000 0.00000 0.00000 0.92975 0.00000 0.00000 0.92975 0.00000 0.00000 0.00000 -1.85950 0.00000 0.00000 -1.85950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08105 *10**21 V / m**2 V20 TOT/SRF= 0.93622 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 1.08105 0.00000 0.00000 1.08105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.50423 *10**21 V / m**2 V20 TOT/SRF= 3.03475 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75211 0.00000 0.00000 -1.75211 0.00000 0.00000 0.00000 -1.75211 0.00000 0.00000 -1.75211 0.00000 0.00000 0.00000 3.50423 0.00000 0.00000 3.50423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.206 0.000 0.000 744.206 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 885.718 0.000 0.000 885.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654222E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214981E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214981E-02 :DEN : DENSITY INTEGRALS = -19163.443634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05163 -0.29132 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96933 -0.63481 v5,v5c,v5x 0.33451 0.96933 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476757 -3.3476757 -3.3435726 -3.3435726 -3.3376971 :EIG00006: -3.3368257 -1.9687432 -1.9685008 -1.9679525 -1.9679525 :EIG00011: -1.9678952 -1.9678952 -1.9677507 -1.9677308 -1.9669222 :EIG00016: -1.9668765 -1.7310569 -1.7143888 -0.7939333 -0.6958167 :EIG00021: -0.5448396 -0.5448396 -0.5184546 -0.5097794 -0.5097794 :EIG00026: -0.4254058 -0.2545215 -0.1729720 0.2469945 0.2824014 :EIG00031: 0.2865148 0.3042870 0.3042870 0.3375055 0.3375055 :EIG00036: 0.3429768 0.3921829 0.4130438 0.4130438 0.4140307 :EIG00041: 0.4140307 0.4899245 0.5274427 0.5291377 0.5556807 :EIG00046: 0.5556807 0.5699098 0.6799362 0.7541934 0.7541934 :EIG00051: 0.7581763 0.7836207 0.8343640 0.8349538 0.8365532 :EIG00056: 0.8484526 0.8484526 0.8574286 0.8574286 0.8592683 :EIG00061: 0.8624986 0.8671706 0.8671706 0.8745392 0.8830934 :EIG00066: 0.8830934 0.9005166 0.9363257 0.9634596 0.9932253 :EIG00071: 1.0110151 1.0594987 1.0801192 1.0869575 1.0869575 :EIG00076: 1.1078530 1.1078530 1.1831119 1.2508767 1.2508767 :EIG00081: 1.2675091 1.3573892 1.4378214 1.4617310 1.4617310 :EIG00086: 1.5264211 1.5313598 1.5703406 1.5762471 1.5762471 :EIG00091: 1.6789115 1.6789115 1.6922085 1.7607817 1.8687915 :EIG00096: 1.9084330 1.9084330 1.9482832 1.9675583 1.9675583 :EIG00101: 1.9687491 1.9910163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369536 0.421843 2.00000000 :BAN00039: 39 0.378267 0.439455 2.00000000 :BAN00040: 40 0.401646 0.441180 2.00000000 :BAN00041: 41 0.414031 0.458037 2.00000000 :BAN00042: 42 0.440407 0.494314 2.00000000 :BAN00043: 43 0.451226 0.527445 2.00000000 :BAN00044: 44 0.460353 0.546757 1.98150249 :BAN00045: 45 0.494198 0.557235 1.93409639 :BAN00046: 46 0.496314 0.557235 1.90530176 :BAN00047: 47 0.514446 0.657648 0.09567811 :BAN00048: 48 0.517710 0.681822 0.08342126 :BAN00049: 49 0.593229 0.754193 0.00000000 :BAN00050: 50 0.593697 0.754193 0.00000000 :BAN00051: 51 0.743720 0.835686 0.00000000 :BAN00052: 52 0.783621 0.837011 0.00000000 :BAN00053: 53 0.822428 0.842375 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1218 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.034534 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788854 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421225 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209940 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496058 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836003385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243449039 Ry :2S 001: 2S -59.167075773 Ry :2PP001: 2P* -50.869345932 Ry :2P 001: 2P -49.951918385 Ry :3S 001: 3S -5.836489903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.004 0.000 0.000 -584.004 :1S 002: 1S -860.072711982 Ry :2S 002: 2S -108.205078449 Ry :2PP002: 2P* -96.561640979 Ry :2P 002: 2P -93.874355615 Ry :3S 002: 3S -12.961918219 Ry :3PP002: 3P* -9.050876753 Ry :3P 002: 3P -8.681825641 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544929414 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.365 0.000 0.000 -764.365 :1S 004: 1S -2844.675321471 Ry :2S 004: 2S -451.659487347 Ry :2PP004: 2P* -425.873796227 Ry :2P 004: 2P -395.508443133 Ry :3S 004: 3S -95.664279804 Ry :3PP004: 3P* -84.798323343 Ry :3P 004: 3P -78.879834489 Ry :3DD004: 3D* -59.858005562 Ry :3D 004: 3D -58.591845759 Ry :4S 004: 4S -18.370139900 Ry :4PP004: 4P* -14.373330190 Ry :4P 004: 4P -13.115567092 Ry :4DD004: 4D* -6.567148375 Ry :4D 004: 4D -6.349033140 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866723 0.000000 14883.122737 14888.989460 :RTO002: 2 39.251557 0.000000 34991.569441 35030.820998 :RTO003: 3 15.200785 0.000000 304.049996 319.250781 :RTO004: 4 321.198185 0.000000 350518.813759 350840.011944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212255 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4254039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213240 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965372 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001007 :DIS : CHARGE DISTANCE ( 0.0014710 for atom 1 spin 1) 0.0004481 :BIG check (qbig,qrms,qtot) 0.490D-03 0.524D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10679 DISTAN 0.0001577 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004548 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.9966 Expected 0.0519 Next 0.0509 All 1.0032 :INFO : Bounds 0.422D-01 0.200D+00 0.197D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 0.997 PRED 0.052 NEXT 0.051 :INFO : DMIXM and Projections 0.422D-01 0.509D-01 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.107D-03 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.828D-04 |PRATT|= 0.811D-03 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.202 0.000 0.000 160.202 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.353 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.202 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.202000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.353000000 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 = 0.55087E+00 :EFG001: EFG = 0.81158 *10**21 V / m**2 V20 TOT/SRF= 0.70285 -0.03515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40579 0.00000 0.00000 -0.40579 0.00000 0.00000 0.00000 -0.40579 0.00000 0.00000 -0.40579 0.00000 0.00000 0.00000 0.81158 0.00000 0.00000 0.81158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85965 *10**21 V / m**2 V20 TOT/SRF= -1.61050 -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 0.92982 0.00000 0.00000 0.92982 0.00000 0.00000 0.00000 0.92982 0.00000 0.00000 0.92982 0.00000 0.00000 0.00000 -1.85965 0.00000 0.00000 -1.85965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08103 *10**21 V / m**2 V20 TOT/SRF= 0.93620 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 1.08103 0.00000 0.00000 1.08103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90232E-01 :EFG004: EFG = 3.50454 *10**21 V / m**2 V20 TOT/SRF= 3.03502 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75227 0.00000 0.00000 -1.75227 0.00000 0.00000 0.00000 -1.75227 0.00000 0.00000 -1.75227 0.00000 0.00000 0.00000 3.50454 0.00000 0.00000 3.50454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.154 0.000 0.000 744.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.749 0.000 0.000 885.749 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4022152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654216E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214973E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214973E-02 :DEN : DENSITY INTEGRALS = -19163.443902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05163 -0.29132 -0.76030 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476768 -3.3476768 -3.3435737 -3.3435737 -3.3377016 :EIG00006: -3.3368302 -1.9687449 -1.9685026 -1.9679539 -1.9679539 :EIG00011: -1.9678966 -1.9678966 -1.9677524 -1.9677325 -1.9669235 :EIG00016: -1.9668779 -1.7310552 -1.7143871 -0.7939320 -0.6958154 :EIG00021: -0.5448382 -0.5448382 -0.5184533 -0.5097780 -0.5097780 :EIG00026: -0.4254047 -0.2545221 -0.1729728 0.2469952 0.2824004 :EIG00031: 0.2865160 0.3042881 0.3042881 0.3375038 0.3375038 :EIG00036: 0.3429768 0.3921824 0.4130423 0.4130423 0.4140316 :EIG00041: 0.4140316 0.4899211 0.5274421 0.5291350 0.5556786 :EIG00046: 0.5556786 0.5699092 0.6799361 0.7541918 0.7541918 :EIG00051: 0.7581765 0.7836217 0.8343637 0.8349562 0.8365532 :EIG00056: 0.8484552 0.8484552 0.8574309 0.8574309 0.8592707 :EIG00061: 0.8625005 0.8671731 0.8671731 0.8745416 0.8830960 :EIG00066: 0.8830960 0.9005176 0.9363273 0.9634606 0.9932259 :EIG00071: 1.0110163 1.0594982 1.0801194 1.0869578 1.0869578 :EIG00076: 1.1078536 1.1078536 1.1831122 1.2508767 1.2508767 :EIG00081: 1.2675089 1.3573895 1.4378211 1.4617313 1.4617313 :EIG00086: 1.5264203 1.5313600 1.5703396 1.5762467 1.5762467 :EIG00091: 1.6789118 1.6789118 1.6922081 1.7607814 1.8687911 :EIG00096: 1.9084327 1.9084327 1.9482833 1.9675582 1.9675582 :EIG00101: 1.9687494 1.9910170 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369535 0.421844 2.00000000 :BAN00039: 39 0.378268 0.439453 2.00000000 :BAN00040: 40 0.401647 0.441178 2.00000000 :BAN00041: 41 0.414032 0.458035 2.00000000 :BAN00042: 42 0.440405 0.494310 2.00000000 :BAN00043: 43 0.451225 0.527445 2.00000000 :BAN00044: 44 0.460353 0.546755 1.98150381 :BAN00045: 45 0.494197 0.557233 1.93409768 :BAN00046: 46 0.496312 0.557233 1.90530502 :BAN00047: 47 0.514445 0.657647 0.09567613 :BAN00048: 48 0.517708 0.681822 0.08341736 :BAN00049: 49 0.593228 0.754192 0.00000000 :BAN00050: 50 0.593695 0.754192 0.00000000 :BAN00051: 51 0.743718 0.835688 0.00000000 :BAN00052: 52 0.783622 0.837013 0.00000000 :BAN00053: 53 0.822430 0.842377 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1218 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.033414 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788725 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421224 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209950 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498903 :PCS004: PARTIAL 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496095 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836059078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243450387 Ry :2S 001: 2S -59.167077652 Ry :2PP001: 2P* -50.869347752 Ry :2P 001: 2P -49.951920210 Ry :3S 001: 3S -5.836492126 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.970 0.000 0.000 -583.970 :1S 002: 1S -860.072713336 Ry :2S 002: 2S -108.205080227 Ry :2PP002: 2P* -96.561642697 Ry :2P 002: 2P -93.874357342 Ry :3S 002: 3S -12.961919857 Ry :3PP002: 3P* -9.050878368 Ry :3P 002: 3P -8.681827242 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544927581 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.393 0.000 0.000 -764.393 :1S 004: 1S -2844.675315609 Ry :2S 004: 2S -451.659481759 Ry :2PP004: 2P* -425.873790575 Ry :2P 004: 2P -395.508437504 Ry :3S 004: 3S -95.664274903 Ry :3PP004: 3P* -84.798318406 Ry :3P 004: 3P -78.879829594 Ry :3DD004: 3D* -59.858000561 Ry :3D 004: 3D -58.591840771 Ry :4S 004: 4S -18.370136240 Ry :4PP004: 4P* -14.373326589 Ry :4P 004: 4P -13.115563572 Ry :4DD004: 4D* -6.567145016 Ry :4D 004: 4D -6.349029809 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866731 0.000000 14883.122728 14888.989460 :RTO002: 2 39.251563 0.000000 34991.569569 35030.821132 :RTO003: 3 15.200782 0.000000 304.049996 319.250778 :RTO004: 4 321.198082 0.000000 350518.813527 350840.011609 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261903 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212237 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :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 = 0.0014826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000959 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001054 :DIS : CHARGE DISTANCE ( 0.0014826 for atom 1 spin 1) 0.0004538 :BIG check (qbig,qrms,qtot) 0.494D-03 0.529D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10678 DISTAN 0.0001568 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004564 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.9989 Expected 0.0509 Next 0.0494 All 1.0035 :INFO : Bounds 0.420D-01 0.200D+00 0.202D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 4.283 RED 0.999 PRED 0.051 NEXT 0.049 :INFO : DMIXM and Projections 0.420D-01 0.494D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.109D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.811D-03 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213258 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.184 0.000 0.000 160.184 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 0.000 160.184 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 160.184000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.80981 *10**21 V / m**2 V20 TOT/SRF= 0.70131 -0.03515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40490 0.00000 0.00000 -0.40490 0.00000 0.00000 0.00000 -0.40490 0.00000 0.00000 -0.40490 0.00000 0.00000 0.00000 0.80981 0.00000 0.00000 0.80981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85989 *10**21 V / m**2 V20 TOT/SRF= -1.61071 -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 0.92995 0.00000 0.00000 0.92995 0.00000 0.00000 0.00000 0.92995 0.00000 0.00000 0.92995 0.00000 0.00000 0.00000 -1.85989 0.00000 0.00000 -1.85989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08094 *10**21 V / m**2 V20 TOT/SRF= 0.93612 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 0.00000 0.00000 0.00000 1.08094 0.00000 0.00000 1.08094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90232E-01 :EFG004: EFG = 3.50523 *10**21 V / m**2 V20 TOT/SRF= 3.03561 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75261 0.00000 0.00000 -1.75261 0.00000 0.00000 0.00000 -1.75261 0.00000 0.00000 -1.75261 0.00000 0.00000 0.00000 3.50523 0.00000 0.00000 3.50523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.039 0.000 0.000 744.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.903 0.000 0.000 885.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557617E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214947E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214947E-02 :DEN : DENSITY INTEGRALS = -19163.444417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19852 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19852 -0.83429 v5,v5c,v5x -1.05162 -0.29132 -0.76031 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476754 -3.3476754 -3.3435723 -3.3435723 -3.3377010 :EIG00006: -3.3368296 -1.9687503 -1.9685079 -1.9679589 -1.9679589 :EIG00011: -1.9679016 -1.9679016 -1.9677577 -1.9677378 -1.9669283 :EIG00016: -1.9668827 -1.7310536 -1.7143854 -0.7939317 -0.6958156 :EIG00021: -0.5448372 -0.5448372 -0.5184523 -0.5097768 -0.5097768 :EIG00026: -0.4254041 -0.2545224 -0.1729739 0.2469953 0.2824004 :EIG00031: 0.2865160 0.3042881 0.3042881 0.3375036 0.3375036 :EIG00036: 0.3429774 0.3921836 0.4130419 0.4130419 0.4140316 :EIG00041: 0.4140316 0.4899212 0.5274435 0.5291348 0.5556789 :EIG00046: 0.5556789 0.5699105 0.6799361 0.7541912 0.7541912 :EIG00051: 0.7581776 0.7836234 0.8343649 0.8349590 0.8365536 :EIG00056: 0.8484585 0.8484585 0.8574342 0.8574342 0.8592740 :EIG00061: 0.8625034 0.8671766 0.8671766 0.8745447 0.8830995 :EIG00066: 0.8830995 0.9005182 0.9363298 0.9634611 0.9932273 :EIG00071: 1.0110169 1.0594983 1.0801193 1.0869581 1.0869581 :EIG00076: 1.1078540 1.1078540 1.1831121 1.2508767 1.2508767 :EIG00081: 1.2675088 1.3573908 1.4378210 1.4617315 1.4617315 :EIG00086: 1.5264200 1.5313598 1.5703388 1.5762471 1.5762471 :EIG00091: 1.6789116 1.6789116 1.6922096 1.7607817 1.8687912 :EIG00096: 1.9084331 1.9084331 1.9482836 1.9675578 1.9675578 :EIG00101: 1.9687500 1.9910177 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369535 0.421844 2.00000000 :BAN00039: 39 0.378268 0.439453 2.00000000 :BAN00040: 40 0.401647 0.441179 2.00000000 :BAN00041: 41 0.414032 0.458036 2.00000000 :BAN00042: 42 0.440406 0.494310 2.00000000 :BAN00043: 43 0.451225 0.527446 2.00000000 :BAN00044: 44 0.460353 0.546755 1.98150429 :BAN00045: 45 0.494198 0.557233 1.93409661 :BAN00046: 46 0.496313 0.557233 1.90530671 :BAN00047: 47 0.514446 0.657647 0.09567566 :BAN00048: 48 0.517708 0.681822 0.08341672 :BAN00049: 49 0.593228 0.754191 0.00000000 :BAN00050: 50 0.593696 0.754191 0.00000000 :BAN00051: 51 0.743718 0.835691 0.00000000 :BAN00052: 52 0.783623 0.837016 0.00000000 :BAN00053: 53 0.822433 0.842380 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1218 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.033173 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788572 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421225 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209956 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496108 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836125618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243443691 Ry :2S 001: 2S -59.167073925 Ry :2PP001: 2P* -50.869343673 Ry :2P 001: 2P -49.951916163 Ry :3S 001: 3S -5.836490960 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.912 0.000 0.000 -583.912 :1S 002: 1S -860.072716777 Ry :2S 002: 2S -108.205085093 Ry :2PP002: 2P* -96.561647328 Ry :2P 002: 2P -93.874362002 Ry :3S 002: 3S -12.961925319 Ry :3PP002: 3P* -9.050883743 Ry :3P 002: 3P -8.681832585 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544926500 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.530 0.000 0.000 -764.530 :1S 004: 1S -2844.675306184 Ry :2S 004: 2S -451.659472700 Ry :2PP004: 2P* -425.873781433 Ry :2P 004: 2P -395.508428392 Ry :3S 004: 3S -95.664266896 Ry :3PP004: 3P* -84.798310342 Ry :3P 004: 3P -78.879821603 Ry :3DD004: 3D* -59.857992392 Ry :3D 004: 3D -58.591832625 Ry :4S 004: 4S -18.370130649 Ry :4PP004: 4P* -14.373321122 Ry :4P 004: 4P -13.115558272 Ry :4DD004: 4D* -6.567140053 Ry :4D 004: 4D -6.349024901 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866729 0.000000 14883.122974 14888.989703 :RTO002: 2 39.251612 0.000000 34991.569920 35030.821531 :RTO003: 3 15.200780 0.000000 304.049993 319.250773 :RTO004: 4 321.197907 0.000000 350518.812643 350840.010550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213258 :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 = 0.0014751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000963 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001101 :DIS : CHARGE DISTANCE ( 0.0014751 for atom 1 spin 1) 0.0004531 :BIG check (qbig,qrms,qtot) 0.492D-03 0.526D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10679 DISTAN 0.0001560 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004542 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 0.9950 Expected 0.0494 Next 0.0500 All 0.9951 :INFO : Bounds 0.422D-01 0.200D+00 0.200D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 0.995 PRED 0.049 NEXT 0.050 :INFO : DMIXM and Projections 0.422D-01 0.500D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.112D-03 ANGLE= 80.9 DEGREES :DIRB : |BROYD|= 0.307D-04 |PRATT|= 0.812D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.127 0.000 0.000 160.127 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 0.000 160.127 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 160.127000000 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 -------- --------- :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 = 0.55087E+00 :EFG001: EFG = 0.80957 *10**21 V / m**2 V20 TOT/SRF= 0.70111 -0.03515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40478 0.00000 0.00000 -0.40478 0.00000 0.00000 0.00000 -0.40478 0.00000 0.00000 -0.40478 0.00000 0.00000 0.00000 0.80957 0.00000 0.00000 0.80957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85992 *10**21 V / m**2 V20 TOT/SRF= -1.61074 -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 0.92996 0.00000 0.00000 0.92996 0.00000 0.00000 0.00000 0.92996 0.00000 0.00000 0.92996 0.00000 0.00000 0.00000 -1.85992 0.00000 0.00000 -1.85992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08092 *10**21 V / m**2 V20 TOT/SRF= 0.93611 -0.09371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 -0.54046 0.00000 0.00000 -0.54046 0.00000 0.00000 0.00000 1.08092 0.00000 0.00000 1.08092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90231E-01 :EFG004: EFG = 3.50536 *10**21 V / m**2 V20 TOT/SRF= 3.03573 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75268 0.00000 0.00000 -1.75268 0.00000 0.00000 0.00000 -1.75268 0.00000 0.00000 -1.75268 0.00000 0.00000 0.00000 3.50536 0.00000 0.00000 3.50536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.013 0.000 0.000 744.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.935 0.000 0.000 885.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557628E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557628E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214943E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214943E-02 :DEN : DENSITY INTEGRALS = -19163.444476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05162 -0.29132 -0.76031 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476748 -3.3476748 -3.3435717 -3.3435717 -3.3377008 :EIG00006: -3.3368293 -1.9687508 -1.9685084 -1.9679593 -1.9679593 :EIG00011: -1.9679020 -1.9679020 -1.9677582 -1.9677383 -1.9669288 :EIG00016: -1.9668831 -1.7310537 -1.7143855 -0.7939319 -0.6958158 :EIG00021: -0.5448374 -0.5448374 -0.5184524 -0.5097770 -0.5097770 :EIG00026: -0.4254043 -0.2545222 -0.1729738 0.2469953 0.2824006 :EIG00031: 0.2865157 0.3042878 0.3042878 0.3375037 0.3375037 :EIG00036: 0.3429777 0.3921842 0.4130421 0.4130421 0.4140314 :EIG00041: 0.4140314 0.4899214 0.5274442 0.5291349 0.5556792 :EIG00046: 0.5556792 0.5699111 0.6799362 0.7541912 0.7541912 :EIG00051: 0.7581777 0.7836234 0.8343654 0.8349591 0.8365537 :EIG00056: 0.8484586 0.8484586 0.8574343 0.8574343 0.8592741 :EIG00061: 0.8625035 0.8671768 0.8671768 0.8745447 0.8830996 :EIG00066: 0.8830996 0.9005180 0.9363299 0.9634610 0.9932273 :EIG00071: 1.0110166 1.0594984 1.0801191 1.0869581 1.0869581 :EIG00076: 1.1078540 1.1078540 1.1831120 1.2508766 1.2508766 :EIG00081: 1.2675087 1.3573910 1.4378211 1.4617315 1.4617315 :EIG00086: 1.5264202 1.5313596 1.5703388 1.5762473 1.5762473 :EIG00091: 1.6789114 1.6789114 1.6922100 1.7607817 1.8687913 :EIG00096: 1.9084332 1.9084332 1.9482835 1.9675578 1.9675578 :EIG00101: 1.9687500 1.9910177 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369536 0.421844 2.00000000 :BAN00039: 39 0.378268 0.439454 2.00000000 :BAN00040: 40 0.401647 0.441179 2.00000000 :BAN00041: 41 0.414031 0.458037 2.00000000 :BAN00042: 42 0.440406 0.494310 2.00000000 :BAN00043: 43 0.451225 0.527447 2.00000000 :BAN00044: 44 0.460353 0.546755 1.98150448 :BAN00045: 45 0.494199 0.557234 1.93409625 :BAN00046: 46 0.496313 0.557234 1.90530728 :BAN00047: 47 0.514446 0.657647 0.09567549 :BAN00048: 48 0.517709 0.681822 0.08341651 :BAN00049: 49 0.593229 0.754191 0.00000000 :BAN00050: 50 0.593697 0.754191 0.00000000 :BAN00051: 51 0.743718 0.835691 0.00000000 :BAN00052: 52 0.783623 0.837016 0.00000000 :BAN00053: 53 0.822433 0.842380 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1218 0.4811 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.033057 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788555 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421225 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209955 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3358 0.2737 0.3279 0.3641 0.3259 0.1567 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496107 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836126829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243442438 Ry :2S 001: 2S -59.167073122 Ry :2PP001: 2P* -50.869342819 Ry :2P 001: 2P -49.951915313 Ry :3S 001: 3S -5.836490458 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.899 0.000 0.000 -583.899 :1S 002: 1S -860.072716915 Ry :2S 002: 2S -108.205085472 Ry :2PP002: 2P* -96.561647667 Ry :2P 002: 2P -93.874362346 Ry :3S 002: 3S -12.961925837 Ry :3PP002: 3P* -9.050884248 Ry :3P 002: 3P -8.681833086 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544926379 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 -2844.675305342 Ry :2S 004: 2S -451.659471885 Ry :2PP004: 2P* -425.873780611 Ry :2P 004: 2P -395.508427573 Ry :3S 004: 3S -95.664266196 Ry :3PP004: 3P* -84.798309635 Ry :3P 004: 3P -78.879820904 Ry :3DD004: 3D* -59.857991673 Ry :3D 004: 3D -58.591831909 Ry :4S 004: 4S -18.370130250 Ry :4PP004: 4P* -14.373320740 Ry :4P 004: 4P -13.115557911 Ry :4DD004: 4D* -6.567139735 Ry :4D 004: 4D -6.349024590 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866727 0.000000 14883.123009 14888.989736 :RTO002: 2 39.251614 0.000000 34991.569981 35030.821595 :RTO003: 3 15.200779 0.000000 304.049993 319.250772 :RTO004: 4 321.197889 0.000000 350518.812514 350840.010402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000967 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001103 :DIS : CHARGE DISTANCE ( 0.0014728 for atom 1 spin 1) 0.0004527 :BIG check (qbig,qrms,qtot) 0.491D-03 0.525D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10679 DISTAN 0.0001557 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004535 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 0.9985 Expected 0.0500 Next 0.0490 All 0.9985 :INFO : Bounds 0.423D-01 0.200D+00 0.204D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 4.543 RED 0.998 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.423D-01 0.490D-01 :DIRP : |BROYD|= 0.826D-04 |PRATT|= 0.116D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.812D-03 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213290 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.114 0.000 0.000 160.114 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 0.000 160.114 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 160.114000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.80953 *10**21 V / m**2 V20 TOT/SRF= 0.70108 -0.03514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40477 0.00000 0.00000 -0.40477 0.00000 0.00000 0.00000 -0.40477 0.00000 0.00000 -0.40477 0.00000 0.00000 0.00000 0.80953 0.00000 0.00000 0.80953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85967 *10**21 V / m**2 V20 TOT/SRF= -1.61052 -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 0.92983 0.00000 0.00000 0.92983 0.00000 0.00000 0.00000 0.92983 0.00000 0.00000 0.92983 0.00000 0.00000 0.00000 -1.85967 0.00000 0.00000 -1.85967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08089 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08089 0.00000 0.00000 1.08089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90226E-01 :EFG004: EFG = 3.50598 *10**21 V / m**2 V20 TOT/SRF= 3.03627 0.01225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75299 0.00000 0.00000 -1.75299 0.00000 0.00000 0.00000 -1.75299 0.00000 0.00000 -1.75299 0.00000 0.00000 0.00000 3.50598 0.00000 0.00000 3.50598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.913 0.000 0.000 743.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.047 0.000 0.000 886.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :DEN : DENSITY INTEGRALS = -19163.444090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05161 -0.29130 -0.76031 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476681 -3.3476681 -3.3435650 -3.3435650 -3.3376991 :EIG00006: -3.3368276 -1.9687422 -1.9684998 -1.9679507 -1.9679507 :EIG00011: -1.9678934 -1.9678934 -1.9677496 -1.9677297 -1.9669202 :EIG00016: -1.9668745 -1.7310602 -1.7143921 -0.7939361 -0.6958194 :EIG00021: -0.5448434 -0.5448434 -0.5184580 -0.5097831 -0.5097831 :EIG00026: -0.4254087 -0.2545176 -0.1729690 0.2469943 0.2824040 :EIG00031: 0.2865119 0.3042841 0.3042841 0.3375071 0.3375071 :EIG00036: 0.3429808 0.3921913 0.4130464 0.4130464 0.4140284 :EIG00041: 0.4140284 0.4899239 0.5274516 0.5291370 0.5556830 :EIG00046: 0.5556830 0.5699183 0.6799369 0.7541937 0.7541937 :EIG00051: 0.7581751 0.7836190 0.8343697 0.8349510 0.8365542 :EIG00056: 0.8484507 0.8484507 0.8574269 0.8574269 0.8592664 :EIG00061: 0.8624975 0.8671690 0.8671690 0.8745374 0.8830915 :EIG00066: 0.8830915 0.9005131 0.9363243 0.9634568 0.9932234 :EIG00071: 1.0110113 1.0594983 1.0801177 1.0869578 1.0869578 :EIG00076: 1.1078515 1.1078515 1.1831107 1.2508761 1.2508761 :EIG00081: 1.2675066 1.3573920 1.4378233 1.4617313 1.4617313 :EIG00086: 1.5264235 1.5313574 1.5703413 1.5762482 1.5762482 :EIG00091: 1.6789099 1.6789099 1.6922137 1.7607816 1.8687913 :EIG00096: 1.9084335 1.9084335 1.9482816 1.9675581 1.9675581 :EIG00101: 1.9687490 1.9910156 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369539 0.421841 2.00000000 :BAN00039: 39 0.378269 0.439457 2.00000000 :BAN00040: 40 0.401644 0.441183 2.00000000 :BAN00041: 41 0.414028 0.458043 2.00000000 :BAN00042: 42 0.440410 0.494313 2.00000000 :BAN00043: 43 0.451228 0.527454 2.00000000 :BAN00044: 44 0.460355 0.546757 1.98150633 :BAN00045: 45 0.494205 0.557237 1.93409396 :BAN00046: 46 0.496318 0.557237 1.90531217 :BAN00047: 47 0.514451 0.657650 0.09567367 :BAN00048: 48 0.517713 0.681823 0.08341387 :BAN00049: 49 0.593234 0.754194 0.00000000 :BAN00050: 50 0.593702 0.754194 0.00000000 :BAN00051: 51 0.743720 0.835684 0.00000000 :BAN00052: 52 0.783619 0.837008 0.00000000 :BAN00053: 53 0.822427 0.842373 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1217 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.031641 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788552 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421223 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209930 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 0.1629 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496081 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835924210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243438680 Ry :2S 001: 2S -59.167069319 Ry :2PP001: 2P* -50.869339067 Ry :2P 001: 2P -49.951911556 Ry :3S 001: 3S -5.836485529 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.850 0.000 0.000 -583.850 :1S 002: 1S -860.072703433 Ry :2S 002: 2S -108.205073492 Ry :2PP002: 2P* -96.561635411 Ry :2P 002: 2P -93.874350126 Ry :3S 002: 3S -12.961917048 Ry :3PP002: 3P* -9.050875471 Ry :3P 002: 3P -8.681824361 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544927684 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.649 0.000 0.000 -764.649 :1S 004: 1S -2844.675320092 Ry :2S 004: 2S -451.659485701 Ry :2PP004: 2P* -425.873794626 Ry :2P 004: 2P -395.508441517 Ry :3S 004: 3S -95.664278276 Ry :3PP004: 3P* -84.798321805 Ry :3P 004: 3P -78.879832978 Ry :3DD004: 3D* -59.858003991 Ry :3D 004: 3D -58.591844194 Ry :4S 004: 4S -18.370140029 Ry :4PP004: 4P* -14.373330430 Ry :4P 004: 4P -13.115567472 Ry :4DD004: 4D* -6.567149040 Ry :4D 004: 4D -6.349033852 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866709 0.000000 14883.123151 14888.989860 :RTO002: 2 39.251488 0.000000 34991.570120 35030.821608 :RTO003: 3 15.200770 0.000000 304.049990 319.250760 :RTO004: 4 321.198103 0.000000 350518.812442 350840.010545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261931 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212232 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213290 :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 = 0.0014581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000985 :DIS : CHARGE DISTANCE ( 0.0014581 for atom 1 spin 1) 0.0004500 :BIG check (qbig,qrms,qtot) 0.486D-03 0.520D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004483 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 487 :INFO : Reduction 0.9849 Expected 0.0490 Next 0.0499 All 0.9883 :INFO : Bounds 0.428D-01 0.200D+00 0.200D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 4.696 RED 0.985 PRED 0.049 NEXT 0.050 :INFO : DMIXM and Projections 0.428D-01 0.499D-01 :DIRP : |BROYD|= 0.740D-05 |PRATT|= 0.119D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.202D-04 |PRATT|= 0.813D-03 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4253685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.063 0.000 0.000 160.063 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 0.000 160.063 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 160.063000000 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 -------- --------- :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 = 0.55088E+00 :EFG001: EFG = 0.80967 *10**21 V / m**2 V20 TOT/SRF= 0.70119 -0.03514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40483 0.00000 0.00000 -0.40483 0.00000 0.00000 0.00000 -0.40483 0.00000 0.00000 -0.40483 0.00000 0.00000 0.00000 0.80967 0.00000 0.00000 0.80967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34431E+00 :EFG002: EFG = -1.85960 *10**21 V / m**2 V20 TOT/SRF= -1.61046 -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 0.92980 0.00000 0.00000 0.92980 0.00000 0.00000 0.00000 0.92980 0.00000 0.00000 0.92980 0.00000 0.00000 0.00000 -1.85960 0.00000 0.00000 -1.85960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63953E+00 :EFG003: EFG = 1.08090 *10**21 V / m**2 V20 TOT/SRF= 0.93608 -0.09372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 -0.54045 0.00000 0.00000 -0.54045 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90226E-01 :EFG004: EFG = 3.50602 *10**21 V / m**2 V20 TOT/SRF= 3.03630 0.01224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.75301 0.00000 0.00000 -1.75301 0.00000 0.00000 0.00000 -1.75301 0.00000 0.00000 -1.75301 0.00000 0.00000 0.00000 3.50602 0.00000 0.00000 3.50602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.911 0.000 0.000 743.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.045 0.000 0.000 886.045 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557792E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3557792E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214935E-02 :DEN : DENSITY INTEGRALS = -19163.444034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19851 -0.29130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19851 -0.83429 v5,v5c,v5x -1.05161 -0.29130 -0.76031 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33451 0.96932 -0.63481 v5,v5c,v5x 0.33451 0.96932 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3476675 -3.3476675 -3.3435644 -3.3435644 -3.3376991 :EIG00006: -3.3368276 -1.9687416 -1.9684992 -1.9679502 -1.9679502 :EIG00011: -1.9678929 -1.9678929 -1.9677490 -1.9677291 -1.9669196 :EIG00016: -1.9668739 -1.7310607 -1.7143925 -0.7939363 -0.6958196 :EIG00021: -0.5448438 -0.5448438 -0.5184584 -0.5097835 -0.5097835 :EIG00026: -0.4254090 -0.2545174 -0.1729688 0.2469943 0.2824042 :EIG00031: 0.2865117 0.3042838 0.3042838 0.3375073 0.3375073 :EIG00036: 0.3429811 0.3921920 0.4130467 0.4130467 0.4140282 :EIG00041: 0.4140282 0.4899240 0.5274523 0.5291371 0.5556832 :EIG00046: 0.5556832 0.5699190 0.6799369 0.7541939 0.7541939 :EIG00051: 0.7581749 0.7836186 0.8343701 0.8349504 0.8365542 :EIG00056: 0.8484501 0.8484501 0.8574263 0.8574263 0.8592658 :EIG00061: 0.8624970 0.8671683 0.8671683 0.8745369 0.8830909 :EIG00066: 0.8830909 0.9005128 0.9363239 0.9634565 0.9932231 :EIG00071: 1.0110109 1.0594983 1.0801176 1.0869578 1.0869578 :EIG00076: 1.1078513 1.1078513 1.1831106 1.2508760 1.2508760 :EIG00081: 1.2675064 1.3573921 1.4378234 1.4617313 1.4617313 :EIG00086: 1.5264238 1.5313572 1.5703414 1.5762482 1.5762482 :EIG00091: 1.6789098 1.6789098 1.6922139 1.7607816 1.8687913 :EIG00096: 1.9084335 1.9084335 1.9482815 1.9675581 1.9675581 :EIG00101: 1.9687489 1.9910155 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369539 0.421841 2.00000000 :BAN00039: 39 0.378269 0.439458 2.00000000 :BAN00040: 40 0.401644 0.441183 2.00000000 :BAN00041: 41 0.414028 0.458043 2.00000000 :BAN00042: 42 0.440411 0.494313 2.00000000 :BAN00043: 43 0.451228 0.527455 2.00000000 :BAN00044: 44 0.460355 0.546757 1.98150653 :BAN00045: 45 0.494205 0.557237 1.93409382 :BAN00046: 46 0.496318 0.557237 1.90531275 :BAN00047: 47 0.514452 0.657650 0.09567339 :BAN00048: 48 0.517714 0.681823 0.08341350 :BAN00049: 49 0.593235 0.754194 0.00000000 :BAN00050: 50 0.593703 0.754194 0.00000000 :BAN00051: 51 0.743720 0.835684 0.00000000 :BAN00052: 52 0.783619 0.837008 0.00000000 :BAN00053: 53 0.822427 0.842372 0.00000000 Energy to separate low and high energystates: 0.16772 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04034 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4237 6.1941 0.0261 2.1184 4.3053 0.0000 1.2976 1.2764 1.1693 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.2372 6.0622 -3.3045 0.0724 -0.2228 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: 0.3076 0.3809 0.3614 0.3958 6.1217 0.4812 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 1.031451 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.826953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603210.0174 0.0102 0.5398 1.0634 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3713 9.9609 -1.9677 0.0003 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3911 1.5904 0.3955 0.0566 0.4677 0.0099 0.4771 :VZZ002: EFG INSIDE SPHERE 2 = -1.788567 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421223 :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 1.4813 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 -0.6977 0.1706 -0.5862 0.0298 -0.6593 0.0089 -0.6937 Q-s-hi E-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 0.3526 0.0038 0.3373 :VZZ003: EFG INSIDE SPHERE 3 = 1.209928 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498914 :PCS004: PARTIAL 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 -1.7067 4.7715 -0.5226 0.0198 -0.5695 0.0061 -0.5940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3641 0.3259 0.1568 0.3535 :VZZ004: EFG INSIDE SPHERE 4 = 3.496078 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.835909892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243438718 Ry :2S 001: 2S -59.167069138 Ry :2PP001: 2P* -50.869338916 Ry :2P 001: 2P -49.951911402 Ry :3S 001: 3S -5.836485113 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.849 0.000 0.000 -583.849 :1S 002: 1S -860.072702938 Ry :2S 002: 2S -108.205072935 Ry :2PP002: 2P* -96.561634864 Ry :2P 002: 2P -93.874349578 Ry :3S 002: 3S -12.961916477 Ry :3PP002: 3P* -9.050874904 Ry :3P 002: 3P -8.681823795 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.544927841 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.646 0.000 0.000 -764.646 :1S 004: 1S -2844.675321416 Ry :2S 004: 2S -451.659486947 Ry :2PP004: 2P* -425.873795888 Ry :2P 004: 2P -395.508442774 Ry :3S 004: 3S -95.664279363 Ry :3PP004: 3P* -84.798322900 Ry :3P 004: 3P -78.879834063 Ry :3DD004: 3D* -59.858005100 Ry :3D 004: 3D -58.591845300 Ry :4S 004: 4S -18.370140859 Ry :4PP004: 4P* -14.373331249 Ry :4P 004: 4P -13.115568277 Ry :4DD004: 4D* -6.567149815 Ry :4D 004: 4D -6.349034622 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866708 0.000000 14883.123140 14888.989847 :RTO002: 2 39.251479 0.000000 34991.570127 35030.821605 :RTO003: 3 15.200770 0.000000 304.049990 319.250760 :RTO004: 4 321.198122 0.000000 350518.812475 350840.010598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8261929 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212231 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4253685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8263146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213292 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000977 :DIS : CHARGE DISTANCE ( 0.0014564 for atom 1 spin 1) 0.0004495 :BIG check (qbig,qrms,qtot) 0.485D-03 0.520D-03 0.449D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10676 DISTAN 0.0001525 :CHARG: CLM CHARGE TOTAL 7.36655 DISTAN 0.0004476 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.560D+01 :INFO : Number of Memory Steps 8 Skipping 488 :INFO : Reduction 0.9983 Expected 0.0499 Next 0.2938 All 0.9985 :INFO : Bounds 0.429D-01 0.200D+00 0.340D+00 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 5.601 RED 0.998 PRED 0.050 NEXT 0.294 :INFO : DMIXM and Projections 0.429D-01 0.294D+00 :DIRP : |BROYD|= 0.402D-02 |PRATT|= 0.142D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.898D-02 |PRATT|= 0.816D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.062 0.000 0.000 160.062 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 0.000 160.062 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 160.062000000 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 -------- --------- :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 = 0.55094E+00 :EFG001: EFG = 0.84410 *10**21 V / m**2 V20 TOT/SRF= 0.73101 -0.03497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42205 0.00000 0.00000 -0.42205 0.00000 0.00000 0.00000 -0.42205 0.00000 0.00000 -0.42205 0.00000 0.00000 0.00000 0.84410 0.00000 0.00000 0.84410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82363 *10**21 V / m**2 V20 TOT/SRF= -1.57931 -0.02149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91182 0.00000 0.00000 0.91182 0.00000 0.00000 0.00000 0.91182 0.00000 0.00000 0.91182 0.00000 0.00000 0.00000 -1.82363 0.00000 0.00000 -1.82363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63948E+00 :EFG003: EFG = 1.08107 *10**21 V / m**2 V20 TOT/SRF= 0.93623 -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 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 -0.54053 0.00000 0.00000 -0.54053 0.00000 0.00000 0.00000 1.08107 0.00000 0.00000 1.08107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90166E-01 :EFG004: EFG = 3.52837 *10**21 V / m**2 V20 TOT/SRF= 3.05566 0.01221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76418 0.00000 0.00000 -1.76418 0.00000 0.00000 0.00000 -1.76418 0.00000 0.00000 -1.76418 0.00000 0.00000 0.00000 3.52837 0.00000 0.00000 3.52837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 744.018 0.000 0.000 744.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.186 0.000 0.000 883.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567956E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653549E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653549E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214185E-02 :DEN : DENSITY INTEGRALS = -19163.433313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63578 0.19850 -0.83428 v5,v5c,v5x -1.05142 -0.29101 -0.76041 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33448 0.96930 -0.63481 v5,v5c,v5x 0.33448 0.96930 -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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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: -3.3473625 -3.3473625 -3.3432586 -3.3432586 -3.3376513 :EIG00006: -3.3367799 -1.9687095 -1.9684672 -1.9679324 -1.9679324 :EIG00011: -1.9678751 -1.9678751 -1.9677166 -1.9676967 -1.9669072 :EIG00016: -1.9668615 -1.7311411 -1.7144746 -0.7939988 -0.6958756 :EIG00021: -0.5449184 -0.5449184 -0.5185294 -0.5098610 -0.5098610 :EIG00026: -0.4254674 -0.2544815 -0.1729335 0.2469914 0.2824442 :EIG00031: 0.2864525 0.3042297 0.3042297 0.3375782 0.3375782 :EIG00036: 0.3430832 0.3924519 0.4131180 0.4131180 0.4139912 :EIG00041: 0.4139912 0.4899966 0.5277640 0.5291941 0.5557824 :EIG00046: 0.5557824 0.5702295 0.6799359 0.7542453 0.7542453 :EIG00051: 0.7581386 0.7835448 0.8345015 0.8348508 0.8365424 :EIG00056: 0.8483417 0.8483417 0.8573186 0.8573186 0.8591541 :EIG00061: 0.8624006 0.8670574 0.8670574 0.8744374 0.8829810 :EIG00066: 0.8829810 0.9004437 0.9362501 0.9634073 0.9931580 :EIG00071: 1.0109444 1.0595013 1.0800899 1.0869514 1.0869514 :EIG00076: 1.1078134 1.1078134 1.1830886 1.2508615 1.2508615 :EIG00081: 1.2674640 1.3574099 1.4378390 1.4617217 1.4617217 :EIG00086: 1.5264809 1.5313069 1.5703426 1.5762594 1.5762594 :EIG00091: 1.6788835 1.6788835 1.6922431 1.7607870 1.8687768 :EIG00096: 1.9084183 1.9084183 1.9482576 1.9675578 1.9675578 :EIG00101: 1.9687333 1.9910102 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369616 0.421797 2.00000000 :BAN00039: 39 0.378314 0.439569 2.00000000 :BAN00040: 40 0.401603 0.441287 2.00000000 :BAN00041: 41 0.413991 0.458251 2.00000000 :BAN00042: 42 0.440535 0.494388 2.00000000 :BAN00043: 43 0.451316 0.527767 2.00000000 :BAN00044: 44 0.460386 0.546805 1.98158481 :BAN00045: 45 0.494444 0.557333 1.93402794 :BAN00046: 46 0.496474 0.557333 1.90555283 :BAN00047: 47 0.514647 0.657725 0.09555043 :BAN00048: 48 0.517873 0.681843 0.08328398 :BAN00049: 49 0.593442 0.754245 0.00000000 :BAN00050: 50 0.593908 0.754245 0.00000000 :BAN00051: 51 0.743763 0.835593 0.00000000 :BAN00052: 52 0.783545 0.836906 0.00000000 :BAN00053: 53 0.822346 0.842273 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2978 1.2752 1.1686 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 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: 0.3076 0.3809 0.3615 0.3958 6.1204 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.954050 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.3912 1.5906 0.3956 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.795972 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 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 Q-s-hi E-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 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.209457 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499129 :PCS004: PARTIAL 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 0.1630 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 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3357 0.2737 0.3279 0.3642 0.3260 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495498 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831912690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449908128 = 26.1715101435 sum_i Sigma_oo(i)*n(i)/2= 81.9046400731 *n/2= 81.9046442604 :EORB -0.699656213306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243308024 Ry :2S 001: 2S -59.166859234 Ry :2PP001: 2P* -50.869139017 Ry :2P 001: 2P -49.951710605 Ry :3S 001: 3S -5.836259762 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.920 0.000 0.000 -583.920 :1S 002: 1S -860.072788182 Ry :2S 002: 2S -108.205115522 Ry :2PP002: 2P* -96.561684656 Ry :2P 002: 2P -93.874398417 Ry :3S 002: 3S -12.961896014 Ry :3PP002: 3P* -9.050854367 Ry :3P 002: 3P -8.681802380 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545023936 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.877 0.000 0.000 -761.877 :1S 004: 1S -2844.675596525 Ry :2S 004: 2S -451.659740342 Ry :2PP004: 2P* -425.874053869 Ry :2P 004: 2P -395.508699123 Ry :3S 004: 3S -95.664490032 Ry :3PP004: 3P* -84.798535806 Ry :3P 004: 3P -78.880044479 Ry :3DD004: 3D* -59.858221803 Ry :3D 004: 3D -58.592061174 Ry :4S 004: 4S -18.370288719 Ry :4PP004: 4P* -14.373476806 Ry :4P 004: 4P -13.115710463 Ry :4DD004: 4D* -6.567285733 Ry :4D 004: 4D -6.349169447 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866292 0.000000 14883.120371 14888.986663 :RTO002: 2 39.250400 0.000000 34991.577821 35030.828221 :RTO003: 3 15.200857 0.000000 304.050061 319.250918 :RTO004: 4 321.201146 0.000000 350518.814536 350840.015682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4163784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001803 :DIS : CHARGE DISTANCE ( 0.0003108 for atom 1 spin 1) 0.0001671 :BIG check (qbig,qrms,qtot) 0.104D-03 0.135D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.10554 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 7.36656 DISTAN 0.0000926 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 489 :INFO : Reduction 0.7300 Expected 0.2938 Next 0.9855 All 0.2526 :INFO : Bounds 0.857D-01 0.200D+00 0.101D+00 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 4.699 RED 0.730 PRED 0.294 NEXT 0.986 :INFO : DMIXM and Projections 0.857D-01 0.986D+00 :DIRP : |BROYD|= 0.273D-03 |PRATT|= 0.241D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.411D-03 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4244150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8264161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213729 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.479077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.098 0.000 0.000 160.098 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 0.000 160.098 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 160.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.309000000 partial forces