--------- :ITE001: 1. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.58000E+00 :EFG001: EFG = 0.15514 *10**21 V / m**2 V20 TOT/SRF= 0.13435 -0.06686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07757 0.00000 0.00000 -0.07757 0.00000 0.00000 0.00000 -0.07757 0.00000 0.00000 -0.07757 0.00000 0.00000 0.00000 0.15514 0.00000 0.00000 0.15514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.35728E+00 :EFG002: EFG = -0.02425 *10**21 V / m**2 V20 TOT/SRF= -0.02100 -0.03033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01213 0.00000 0.00000 0.01213 0.00000 0.00000 0.00000 0.01213 0.00000 0.00000 0.01213 0.00000 0.00000 0.00000 -0.02425 0.00000 0.00000 -0.02425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.47288E+00 :EFG003: EFG = -0.15719 *10**21 V / m**2 V20 TOT/SRF= -0.13613 -0.16942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07859 0.00000 0.00000 0.07859 0.00000 0.00000 0.00000 0.07859 0.00000 0.00000 0.07859 0.00000 0.00000 0.00000 -0.15719 0.00000 0.00000 -0.15719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.65489E-01 :EFG004: EFG = -0.00904 *10**21 V / m**2 V20 TOT/SRF= -0.00783 -0.01592 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00452 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00452 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 -0.00904 0.00000 0.00000 -0.00904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 619.952 0.000 0.000 619.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 666.944 0.000 0.000 666.944 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5775638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5775638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8310126E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8310126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1077053E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1077053E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3053777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3053777E-02 :DEN : DENSITY INTEGRALS = -19167.540720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.00820 -0.26261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.82823 -0.00820 -0.82002 v5,v5c,v5x -1.10129 -0.26261 -0.83868 :VZERY:v0,v0c,v0x -0.77162 0.00000 -0.77162 v5,v5c,v5x -0.77162 0.00000 -0.77162 :VZERX:v0,v0c,v0x 0.33360 0.96620 -0.63261 v5,v5c,v5x 0.33360 0.96620 -0.63261 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1525 E(BOTTOM)= -3.190 E(TOP)= -3.115 LOCAL ORBITAL :E2_0001: E( 2)= 0.6300 E(BOTTOM)= 0.370 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9100 E(BOTTOM)= -1.970 E(TOP)= -1.850 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.060 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.0950 E(BOTTOM)= -1.560 E(TOP)= -0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7700 E(BOTTOM)= -2.440 E(TOP)= -1.100 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4200 E(BOTTOM)= -1.400 E(TOP)= 0.560 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.240 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1493510 -3.1492543 -3.1449600 -3.1448058 -3.1447094 :EIG00006: -3.1439784 -1.9040051 -1.9037528 -1.9031123 -1.9031106 :EIG00011: -1.9030651 -1.9030638 -1.9029702 -1.9029477 -1.9018902 :EIG00016: -1.9018265 -1.7725776 -1.7474692 -1.0609227 -1.0274162 :EIG00021: -0.6033768 -0.6001492 -0.5531230 -0.5521302 -0.5473020 :EIG00026: -0.4991110 -0.2187651 -0.1361025 0.0237124 0.0300382 :EIG00031: 0.0565090 0.0571233 0.1068130 0.1091090 0.3418752 :EIG00036: 0.4029031 0.4412741 0.4441804 0.4697803 0.4754895 :EIG00041: 0.5397493 0.6243819 0.6509936 0.6583512 0.6936141 :EIG00046: 0.6987594 0.7005956 0.7506387 0.7579606 0.7615020 :EIG00051: 0.7822425 0.8012663 0.8037351 0.8117353 0.8170862 :EIG00056: 0.8186388 0.8200940 0.8216597 0.8249099 0.8254137 :EIG00061: 0.8299433 0.8300596 0.8483971 0.8575712 0.8635179 :EIG00066: 0.8874214 0.8892657 0.9203789 0.9360515 0.9472918 :EIG00071: 0.9674729 1.0396085 1.0503873 1.0554630 1.0650997 :EIG00076: 1.0758083 1.1009650 1.1523607 1.2333277 1.2354360 :EIG00081: 1.2388016 1.3832514 1.4138188 1.4483619 1.4772825 :EIG00086: 1.5268051 1.5609687 1.5636950 1.5920528 1.6096995 :EIG00091: 1.6205244 1.6564303 1.7467084 1.7760058 1.8526389 :EIG00096: 1.8899484 1.9053419 1.9367025 1.9410721 1.9442541 :EIG00101: 1.9654108 1.9847093 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.422993 0.451893 2.00000000 :BAN00039: 39 0.439909 0.470925 2.00000000 :BAN00040: 40 0.459114 0.480097 2.00000000 :BAN00041: 41 0.539749 0.599066 2.00000000 :BAN00042: 42 0.562499 0.637141 2.00000000 :BAN00043: 43 0.583487 0.650994 2.00000000 :BAN00044: 44 0.583504 0.666601 2.00000000 :BAN00045: 45 0.640706 0.693614 1.83175471 :BAN00046: 46 0.641270 0.698759 1.76673357 :BAN00047: 47 0.676665 0.726284 0.29322449 :BAN00048: 48 0.680386 0.750639 0.10828723 :BAN00049: 49 0.750736 0.764166 0.00000000 :BAN00050: 50 0.753053 0.775479 0.00000000 :BAN00051: 51 0.776669 0.791583 0.00000000 :BAN00052: 52 0.781559 0.801266 0.00000000 :BAN00053: 53 0.783174 0.803735 0.00000000 Energy to separate low and high energystates: 0.23602 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.68356 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.560624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3659 6.4063 5.7543 0.0269 2.1104 4.2958 0.0000 1.2627 1.2321 1.0218 2.2379 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0851 -0.1887 6.0609 -3.1096 0.0644 -0.1770 0.0064 -0.3827 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.3489 0.3454 0.4571 5.6900 0.5867 0.0205 0.4738 :VZZ001: EFG INSIDE SPHERE 1 = -0.610271 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.820847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1832 1.590810.0324 0.0123 0.5317 1.0592 0.0000 2.0076 2.0094 2.0062 4.0092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1295 -0.1535 0.0214 -0.1683 9.9602 -1.9028 0.0004 -1.4789 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0536 0.3806 1.5693 0.4252 0.0723 0.5763 0.0119 0.6092 :VZZ002: EFG INSIDE SPHERE 2 = -0.676702 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.035523 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8995 5.0656 0.0526 0.0132 1.6895 3.3758 0.0000 0.0048 0.0171 0.0044 0.0264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8955 -1.0220 4.9760 0.0335 0.0397 -0.5790 0.0117 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0042 0.4808 0.0896 0.4702 0.0129 0.5421 0.0014 0.4870 :VZZ003: EFG INSIDE SPHERE 3 = -0.325364 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.382670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8914 5.0441 0.3061 0.1340 1.6776 3.3664 0.0000 0.0546 0.0507 0.0619 0.1387 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8814 -1.7094 4.9651 -0.5220 0.1714 -0.0162 0.0612 -0.0043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0100 0.4295 0.0790 0.4268 0.1346 0.5387 0.0729 0.5758 :VZZ004: EFG INSIDE SPHERE 4 = 3.323587 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -81.063744535 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.997336180 Ry :2S 001: 2S -58.906134679 Ry :2PP001: 2P* -50.609462065 Ry :2P 001: 2P -49.691977634 Ry :3S 001: 3S -5.632407568 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 370.579 0.000 0.000 -370.579 :1S 002: 1S -859.996668543 Ry :2S 002: 2S -108.128436291 Ry :2PP002: 2P* -96.484939988 Ry :2P 002: 2P -93.797667224 Ry :3S 002: 3S -12.893306929 Ry :3PP002: 3P* -8.982966781 Ry :3P 002: 3P -8.614265670 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.991197341 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 578.328 0.000 0.000 -578.328 :1S 004: 1S -2844.703377887 Ry :2S 004: 2S -451.697860633 Ry :2PP004: 2P* -425.910664560 Ry :2P 004: 2P -395.545927866 Ry :3S 004: 3S -95.713730121 Ry :3PP004: 3P* -84.847300366 Ry :3P 004: 3P -78.929216085 Ry :3DD004: 3D* -59.906244517 Ry :3D 004: 3D -58.640247243 Ry :4S 004: 4S -18.418626963 Ry :4PP004: 4P* -14.421228943 Ry :4P 004: 4P -13.162819823 Ry :4DD004: 4D* -6.612876741 Ry :4D 004: 4D -6.394537534 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.399614 0.000000 14881.783153 14887.182767 :RTO002: 2 38.711156 0.000000 34991.184546 35029.895702 :RTO003: 3 16.299968 0.000000 303.981355 320.281323 :RTO004: 4 319.280614 0.000000 350517.817114 350837.097728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4006094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5596951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8200726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 9.0355227 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.3801861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99156 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.0864425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.9517287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.5269764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00296 0.99999 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.6935407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1349836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.8821983 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1593776 :DIS : CHARGE DISTANCE ( 0.8821983 for atom 3 spin 1) 0.4675250 :BIG check (qbig,qrms,qtot) 0.294D+00 0.404D+00 0.468D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.45231 DISTAN 0.5162516 :CHARG: CLM CHARGE TOTAL 7.36225 DISTAN 0.2672403 :REDuction and DMIX in Broyd: 0.4926 0.0985 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.0666169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1406802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.9788235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.5233066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.452430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 249.373 0.000 0.000 249.373 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 88.616 0.000 0.000 88.616 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 0.000 249.373 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 88.616 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 249.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 88.616000000 partial forces --------- :ITE002: 2. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.56763E+00 :EFG001: EFG = 0.12986 *10**21 V / m**2 V20 TOT/SRF= 0.11246 -0.06997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06493 0.00000 0.00000 -0.06493 0.00000 0.00000 0.00000 -0.06493 0.00000 0.00000 -0.06493 0.00000 0.00000 0.00000 0.12986 0.00000 0.00000 0.12986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.35032E+00 :EFG002: EFG = -0.04508 *10**21 V / m**2 V20 TOT/SRF= -0.03904 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02254 0.00000 0.00000 0.02254 0.00000 0.00000 0.00000 0.02254 0.00000 0.00000 0.02254 0.00000 0.00000 0.00000 -0.04508 0.00000 0.00000 -0.04508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.49114E+00 :EFG003: EFG = -0.15768 *10**21 V / m**2 V20 TOT/SRF= -0.13655 -0.16144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07884 0.00000 0.00000 0.07884 0.00000 0.00000 0.00000 0.07884 0.00000 0.00000 0.07884 0.00000 0.00000 0.00000 -0.15768 0.00000 0.00000 -0.15768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.72485E-01 :EFG004: EFG = 0.07784 *10**21 V / m**2 V20 TOT/SRF= 0.06741 -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 -0.03892 0.00000 0.00000 -0.03892 0.00000 0.00000 0.00000 -0.03892 0.00000 0.00000 -0.03892 0.00000 0.00000 0.00000 0.07784 0.00000 0.00000 0.07784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.525 0.000 0.000 703.525 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 337.529 0.000 0.000 337.529 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5697269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5697269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8145834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8145834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1071842E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1071842E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3110991E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3110991E-02 :DEN : DENSITY INTEGRALS = -19166.325249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.01654 -0.28005 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.80366 0.01654 -0.82020 v5,v5c,v5x -1.11790 -0.28005 -0.83785 :VZERY:v0,v0c,v0x -0.77126 0.00000 -0.77126 v5,v5c,v5x -0.77126 0.00000 -0.77126 :VZERX:v0,v0c,v0x 0.33348 0.96595 -0.63247 v5,v5c,v5x 0.33348 0.96595 -0.63247 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1875 E(BOTTOM)= -3.225 E(TOP)= -3.150 LOCAL ORBITAL :E2_0001: E( 2)= 0.5950 E(BOTTOM)= 0.340 E(TOP)= 0.850 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9200 E(BOTTOM)= -1.980 E(TOP)= -1.860 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.060 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.0500 E(BOTTOM)= -1.510 E(TOP)= -0.590 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1840614 -3.1839664 -3.1795913 -3.1794965 -3.1791866 :EIG00006: -3.1782249 -1.9132222 -1.9129741 -1.9122485 -1.9122465 :EIG00011: -1.9122002 -1.9122002 -1.9121771 -1.9121562 -1.9109889 :EIG00016: -1.9109249 -1.7646320 -1.7407088 -1.0303712 -0.9923136 :EIG00021: -0.5934290 -0.5900861 -0.5451570 -0.5440896 -0.5411767 :EIG00026: -0.4900640 -0.2279585 -0.1434296 0.0542730 0.0575644 :EIG00031: 0.0846044 0.0851268 0.1394195 0.1419002 0.3333576 :EIG00036: 0.3893313 0.4245941 0.4274832 0.4580772 0.4634802 :EIG00041: 0.5128303 0.6036909 0.6311196 0.6500767 0.6667159 :EIG00046: 0.6680009 0.6824549 0.7190982 0.7584850 0.7724996 :EIG00051: 0.7794297 0.8017635 0.8080670 0.8136559 0.8198723 :EIG00056: 0.8244201 0.8247929 0.8292682 0.8305254 0.8315634 :EIG00061: 0.8360459 0.8361214 0.8487937 0.8579585 0.8579625 :EIG00066: 0.8878624 0.8967770 0.9097050 0.9341736 0.9536428 :EIG00071: 0.9741994 1.0408552 1.0532328 1.0576607 1.0691510 :EIG00076: 1.0792079 1.0923412 1.1543064 1.2315089 1.2340510 :EIG00081: 1.2369850 1.3813046 1.4122625 1.4508506 1.4750795 :EIG00086: 1.5276305 1.5579919 1.5604987 1.5885555 1.6029965 :EIG00091: 1.6229961 1.6555924 1.7396831 1.7732008 1.8519111 :EIG00096: 1.8899760 1.9040441 1.9389638 1.9428252 1.9478385 :EIG00101: 1.9641132 1.9853361 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.410578 0.438054 2.00000000 :BAN00039: 39 0.427919 0.459265 2.00000000 :BAN00040: 40 0.444963 0.465627 2.00000000 :BAN00041: 41 0.512830 0.572652 2.00000000 :BAN00042: 42 0.543080 0.612745 2.00000000 :BAN00043: 43 0.559193 0.631120 2.00000000 :BAN00044: 44 0.560018 0.654155 2.00000000 :BAN00045: 45 0.614921 0.666716 1.85070959 :BAN00046: 46 0.616817 0.668001 1.81887234 :BAN00047: 47 0.647034 0.715728 0.22497784 :BAN00048: 48 0.651268 0.725787 0.10545861 :BAN00049: 49 0.724257 0.758485 0.00000000 :BAN00050: 50 0.726461 0.781128 0.00000000 :BAN00051: 51 0.779430 0.796391 0.00000000 :BAN00052: 52 0.787217 0.801763 0.00000000 :BAN00053: 53 0.788437 0.808370 0.00000000 Energy to separate low and high energystates: 0.00147 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.65673 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.815946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3698 6.4020 6.0106 0.0266 2.1073 4.2945 0.0000 1.3202 1.2589 1.0456 2.3859 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0841 -0.2064 6.0599 -3.1446 0.0631 -0.1996 0.0062 -0.4043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2856 0.3362 0.3419 0.4394 5.9477 0.5617 0.0202 0.4541 :VZZ001: EFG INSIDE SPHERE 1 = -2.670345 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1853 1.560310.0285 0.0124 0.5233 1.0370 0.0000 2.0060 2.0083 2.0058 4.0083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1171 -0.1646 0.0134 -0.3401 9.9598 -1.9121 0.0004 -1.7593 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0683 0.3449 1.5469 0.4118 0.0687 0.5445 0.0121 0.5816 :VZZ002: EFG INSIDE SPHERE 2 = -1.144982 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.979513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8961 5.0166 0.0495 0.0129 1.6712 3.3455 0.0000 0.0044 0.0160 0.0043 0.0249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8911 -0.9882 0.2939 -0.5986 0.0330 -0.6950 0.0093 -0.7344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0051 0.3471 4.7226 0.1139 0.0166 0.3487 0.0036 0.2340 :VZZ003: EFG INSIDE SPHERE 3 = -0.108579 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.347279 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0425 0.2883 0.1180 1.6774 3.3650 0.0000 0.0446 0.0450 0.0626 0.1361 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8493 -1.7338 4.6462 -0.5579 0.0171 -0.7521 0.0056 -0.8125 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0421 0.1615 0.3963 0.1687 0.2715 0.2606 0.1124 0.3165 :VZZ004: EFG INSIDE SPHERE 4 = 3.479878 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000018 :SUM : SUM OF EIGENVALUES = -81.498957175 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.047666207 Ry :2S 001: 2S -58.954778870 Ry :2PP001: 2P* -50.658516202 Ry :2P 001: 2P -49.740991247 Ry :3S 001: 3S -5.668076961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 414.744 0.000 0.000 -414.744 :1S 002: 1S -860.007158208 Ry :2S 002: 2S -108.138713318 Ry :2PP002: 2P* -96.495264211 Ry :2P 002: 2P -93.807985012 Ry :3S 002: 3S -12.902623975 Ry :3PP002: 3P* -8.992255420 Ry :3P 002: 3P -8.623529263 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.933890377 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 306.231 0.000 0.000 -306.231 :1S 004: 1S -2844.697792687 Ry :2S 004: 2S -451.691970657 Ry :2PP004: 2P* -425.904822039 Ry :2P 004: 2P -395.540066413 Ry :3S 004: 3S -95.707474761 Ry :3PP004: 3P* -84.841061284 Ry :3P 004: 3P -78.922961913 Ry :3DD004: 3D* -59.900031345 Ry :3D 004: 3D -58.634028315 Ry :4S 004: 4S -18.412245561 Ry :4PP004: 4P* -14.414851822 Ry :4P 004: 4P -13.156445781 Ry :4DD004: 4D* -6.606506599 Ry :4D 004: 4D -6.388167810 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.462564 0.000000 14882.071941 14887.534505 :RTO002: 2 38.816236 0.000000 34991.218349 35030.034585 :RTO003: 3 16.184788 0.000000 303.963763 320.148551 :RTO004: 4 319.313319 0.000000 350517.866458 350837.179777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1368855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8150300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.9795129 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.3447967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99161 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.0666169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1406802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.9788235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.5233066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4763851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1179379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.8090967 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1766519 :DIS : CHARGE DISTANCE ( 0.8090967 for atom 3 spin 1) 0.3950179 :BIG check (qbig,qrms,qtot) 0.270D+00 0.340D+00 0.395D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54039 DISTAN 0.5027744 :CHARG: CLM CHARGE TOTAL 7.36235 DISTAN 0.2197846 :REDuction and DMIX in Broyd: 0.5538 0.1108 :INFO : Dynamic rescale 0.227D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9013 Expected 1.0000 Next 0.7447 All 0.8454 :INFO : Bounds 0.296D-01 0.200D+00 0.134D+00 0.296D-01 :DIRM : MEMORY 1/8 RESCALE 2.265 RED 0.901 PRED 1.000 NEXT 0.745 :INFO : DMIXM and Projections 0.296D-01 0.745D+00 :DIRP : |BROYD|= 0.422D+00 |PRATT|= 0.130D+00 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.959D+00 |PRATT|= 0.302D+00 ANGLE= 1.4 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.9753003 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1127396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8200562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.0737446 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.5058095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.355350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 288.781 0.000 0.000 288.781 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 31.298 0.000 0.000 31.298 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 0.000 288.781 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 31.298 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 288.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 31.298000000 partial forces --------- :ITE003: 3. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54307E+00 :EFG001: EFG = -0.17422 *10**21 V / m**2 V20 TOT/SRF= -0.15088 -0.07151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08711 0.00000 0.00000 0.08711 0.00000 0.00000 0.00000 0.08711 0.00000 0.00000 0.08711 0.00000 0.00000 0.00000 -0.17422 0.00000 0.00000 -0.17422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.33338E+00 :EFG002: EFG = -0.16788 *10**21 V / m**2 V20 TOT/SRF= -0.14539 -0.03959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08394 0.00000 0.00000 0.08394 0.00000 0.00000 0.00000 0.08394 0.00000 0.00000 0.08394 0.00000 0.00000 0.00000 -0.16788 0.00000 0.00000 -0.16788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.54099E+00 :EFG003: EFG = -0.14236 *10**21 V / m**2 V20 TOT/SRF= -0.12328 -0.13716 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07118 0.00000 0.00000 0.07118 0.00000 0.00000 0.00000 0.07118 0.00000 0.00000 0.07118 0.00000 0.00000 0.00000 -0.14236 0.00000 0.00000 -0.14236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.86117E-01 :EFG004: EFG = 0.41309 *10**21 V / m**2 V20 TOT/SRF= 0.35774 -0.00393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20654 0.00000 0.00000 -0.20654 0.00000 0.00000 0.00000 -0.20654 0.00000 0.00000 -0.20654 0.00000 0.00000 0.00000 0.41309 0.00000 0.00000 0.41309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.408 0.000 0.000 769.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 571.378 0.000 0.000 -571.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5414455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5414455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7600023E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7600023E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1055195E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1055195E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3331520E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3331520E-02 :DEN : DENSITY INTEGRALS = -19163.216678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.08724 -0.31351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.73372 0.08724 -0.82096 v5,v5c,v5x -1.14826 -0.31351 -0.83474 :VZERY:v0,v0c,v0x -0.76972 0.00000 -0.76972 v5,v5c,v5x -0.76972 0.00000 -0.76972 :VZERX:v0,v0c,v0x 0.33286 0.96461 -0.63175 v5,v5c,v5x 0.33286 0.96461 -0.63175 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2625 E(BOTTOM)= -3.300 E(TOP)= -3.225 LOCAL ORBITAL :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.280 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9500 E(BOTTOM)= -2.010 E(TOP)= -1.890 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.9450 E(BOTTOM)= -1.420 E(TOP)= -0.470 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7500 E(BOTTOM)= -2.420 E(TOP)= -1.080 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4000 E(BOTTOM)= -1.380 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2605981 -3.2605069 -3.2562994 -3.2562084 -3.2535972 :EIG00006: -3.2526787 -1.9396808 -1.9394404 -1.9386331 -1.9386111 :EIG00011: -1.9385209 -1.9385204 -1.9384721 -1.9384696 -1.9371963 :EIG00016: -1.9371319 -1.7499082 -1.7293383 -0.9401234 -0.8852317 :EIG00021: -0.5723451 -0.5684920 -0.5304122 -0.5297766 -0.5286339 :EIG00026: -0.4674369 -0.2491128 -0.1628515 0.1378722 0.1444941 :EIG00031: 0.1678440 0.1681249 0.2361790 0.2398836 0.3121652 :EIG00036: 0.3585648 0.3858920 0.3889276 0.4299721 0.4345321 :EIG00041: 0.4536496 0.5523675 0.5844847 0.6000204 0.6054426 :EIG00046: 0.6079626 0.6498620 0.6714644 0.7525342 0.7710082 :EIG00051: 0.7779528 0.7956886 0.7974475 0.8227356 0.8253376 :EIG00056: 0.8329450 0.8347023 0.8368263 0.8396781 0.8423627 :EIG00061: 0.8448825 0.8463819 0.8501874 0.8578947 0.8585031 :EIG00066: 0.8763950 0.8926199 0.9115244 0.9422406 0.9672685 :EIG00071: 0.9877679 1.0453935 1.0533659 1.0651519 1.0811088 :EIG00076: 1.0845702 1.0887666 1.1630845 1.2293952 1.2351041 :EIG00081: 1.2365834 1.3759576 1.4065091 1.4547317 1.4668994 :EIG00086: 1.5294360 1.5447126 1.5573102 1.5787782 1.5884122 :EIG00091: 1.6369686 1.6588703 1.7236941 1.7651315 1.8516705 :EIG00096: 1.8902531 1.9005058 1.9403160 1.9425245 1.9622506 :EIG00101: 1.9632404 1.9889838 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.381804 0.403013 2.00000000 :BAN00039: 39 0.392724 0.442951 2.00000000 :BAN00040: 40 0.411566 0.446190 2.00000000 :BAN00041: 41 0.453650 0.513819 2.00000000 :BAN00042: 42 0.497305 0.556429 2.00000000 :BAN00043: 43 0.504369 0.588086 2.00000000 :BAN00044: 44 0.508850 0.600020 1.97160422 :BAN00045: 45 0.556048 0.606065 1.92783242 :BAN00046: 46 0.559311 0.607963 1.88271837 :BAN00047: 47 0.584124 0.684783 0.13144193 :BAN00048: 48 0.588374 0.691634 0.08640307 :BAN00049: 49 0.662670 0.752534 0.00000000 :BAN00050: 50 0.663759 0.774802 0.00000000 :BAN00051: 51 0.777942 0.804966 0.00000000 :BAN00052: 52 0.790458 0.813112 0.00000000 :BAN00053: 53 0.795726 0.820699 0.00000000 Energy to separate low and high energystates: 0.07963 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.59772 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.297989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3768 6.3895 6.4996 0.0253 2.1004 4.2892 0.0000 1.4125 1.3484 1.1040 2.6348 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0871 -0.2282 6.0625 -3.2187 0.0682 -0.2171 0.0064 -0.4224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2897 0.3129 0.3269 0.4056 6.4314 0.5059 0.0190 0.4159 :VZZ001: EFG INSIDE SPHERE 1 = -4.323400 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.706605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1925 1.477210.0223 0.0122 0.4951 0.9820 0.0000 2.0037 2.0064 2.0050 4.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1151 -0.1862 0.0154 -0.3376 9.9600 -1.9384 0.0004 -1.7190 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0776 0.3692 1.4616 0.3828 0.0621 0.4818 0.0118 0.5254 :VZZ002: EFG INSIDE SPHERE 2 = -1.074081 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.792218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8844 4.8456 0.0451 0.0126 1.6085 3.2370 0.0000 0.0037 0.0143 0.0045 0.0226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8802 -0.8823 0.2363 -0.5938 0.0319 -0.6783 0.0093 -0.7167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0043 0.3204 4.6092 0.2050 0.0134 0.3051 0.0035 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = 0.383863 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.340562 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8935 5.0403 0.2872 0.1125 1.6776 3.3629 0.0000 0.0346 0.0388 0.0705 0.1433 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8501 -1.7228 4.7036 -0.5420 0.0168 -0.7100 0.0056 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0434 0.2089 0.3366 0.2440 0.2705 0.2512 0.1068 0.2947 :VZZ004: EFG INSIDE SPHERE 4 = 3.338456 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999999 :SUM : SUM OF EIGENVALUES = -82.276654854 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.160769678 Ry :2S 001: 2S -59.064139508 Ry :2PP001: 2P* -50.768820823 Ry :2P 001: 2P -49.851201637 Ry :3S 001: 3S -5.746503473 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 450.225 0.000 0.000 -450.225 :1S 002: 1S -860.038908046 Ry :2S 002: 2S -108.169515272 Ry :2PP002: 2P* -96.526265323 Ry :2P 002: 2P -93.838959055 Ry :3S 002: 3S -12.929626097 Ry :3PP002: 3P* -9.019143516 Ry :3P 002: 3P -8.650318058 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.751310649 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 444.411 0.000 0.000 444.411 :1S 004: 1S -2844.692897092 Ry :2S 004: 2S -451.685911673 Ry :2PP004: 2P* -425.898948656 Ry :2P 004: 2P -395.534119494 Ry :3S 004: 3S -95.699895464 Ry :3PP004: 3P* -84.833552188 Ry :3P 004: 3P -78.915382568 Ry :3DD004: 3D* -59.892636359 Ry :3D 004: 3D -58.626607777 Ry :4S 004: 4S -18.403586333 Ry :4PP004: 4P* -14.406168338 Ry :4P 004: 4P -13.147722567 Ry :4DD004: 4D* -6.597682711 Ry :4D 004: 4D -6.379327319 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.569666 0.000000 14882.754592 14888.324258 :RTO002: 2 39.160295 0.000000 34991.353524 35030.513818 :RTO003: 3 15.803918 0.000000 303.906542 319.710460 :RTO004: 4 320.011898 0.000000 350518.125329 350838.137227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7251888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2971031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7058347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.7922175 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.3380844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.9753003 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1127396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8200562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.0737446 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.5058095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1800102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1104047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.5663382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1627893 :DIS : CHARGE DISTANCE ( 0.5663382 for atom 3 spin 1) 0.2548856 :BIG check (qbig,qrms,qtot) 0.189D+00 0.221D+00 0.255D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.90448 DISTAN 0.4542320 :CHARG: CLM CHARGE TOTAL 7.36302 DISTAN 0.1300053 :REDuction and DMIX in Broyd: 0.7006 0.1401 :INFO : Dynamic rescale 0.206D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7636 Expected 0.7447 Next 0.6332 All 0.6511 :INFO : Bounds 0.454D-01 0.200D+00 0.158D+00 0.454D-01 :DIRM : MEMORY 2/8 RESCALE 2.055 RED 0.764 PRED 0.745 NEXT 0.633 :INFO : DMIXM and Projections 0.454D-01 0.633D+00 :DIRP : |BROYD|= 0.743D+00 |PRATT|= 0.164D+00 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.140D+01 |PRATT|= 0.297D+00 ANGLE= 10.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7488299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1225722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8002520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.2278489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4749120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.172582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 319.183 0.000 0.000 319.183 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.967 0.000 0.000 -126.967 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 319.183 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -126.967 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 319.183000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -126.967000000 partial forces --------- :ITE004: 4. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.54127E+00 :EFG001: EFG = -0.80967 *10**21 V / m**2 V20 TOT/SRF= -0.70120 -0.05188 V22 TOT/SRF= 0.00000 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 -0.80967 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 = 0.31741E+00 :EFG002: EFG = -0.32186 *10**21 V / m**2 V20 TOT/SRF= -0.27874 -0.04123 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16093 0.00000 0.00000 0.16093 0.00000 0.00000 0.00000 0.16093 0.00000 0.00000 0.16093 0.00000 0.00000 0.00000 -0.32186 0.00000 0.00000 -0.32186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.59487E+00 :EFG003: EFG = -0.05740 *10**21 V / m**2 V20 TOT/SRF= -0.04971 -0.10376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02870 0.00000 0.00000 0.02870 0.00000 0.00000 0.00000 0.02870 0.00000 0.00000 0.02870 0.00000 0.00000 0.00000 -0.05740 0.00000 0.00000 -0.05740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87761E-01 :EFG004: EFG = 1.00422 *10**21 V / m**2 V20 TOT/SRF= 0.86968 0.00180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 1.00422 0.00000 0.00000 1.00422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 371.879 0.000 0.000 371.879 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1438.431 0.000 0.000 -1438.431 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4912440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4912440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6699338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6699338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1018027E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1018027E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3764956E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3764956E-02 :DEN : DENSITY INTEGRALS = -19161.319745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17020 -0.30683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65254 0.17020 -0.82274 v5,v5c,v5x -1.13437 -0.30683 -0.82754 :VZERY:v0,v0c,v0x -0.76583 0.00000 -0.76583 v5,v5c,v5x -0.76583 0.00000 -0.76583 :VZERX:v0,v0c,v0x 0.33083 0.96053 -0.62970 v5,v5c,v5x 0.33083 0.96053 -0.62970 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.320 E(TOP)= -3.250 LOCAL ORBITAL :E2_0001: E( 2)= 0.5100 E(BOTTOM)= 0.260 E(TOP)= 0.760 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9850 E(BOTTOM)= -2.040 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.110 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7950 E(BOTTOM)= -1.290 E(TOP)= -0.300 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7550 E(BOTTOM)= -2.420 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4050 E(BOTTOM)= -1.380 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2849675 -3.2848779 -3.2807449 -3.2806555 -3.2747464 :EIG00006: -3.2738410 -1.9774158 -1.9771789 -1.9764199 -1.9763980 :EIG00011: -1.9762275 -1.9762265 -1.9761806 -1.9761779 -1.9749563 :EIG00016: -1.9748953 -1.7487297 -1.7318016 -0.8345425 -0.7481181 :EIG00021: -0.5633453 -0.5579558 -0.5310589 -0.5273336 -0.5261643 :EIG00026: -0.4426155 -0.2626460 -0.1812357 0.2226399 0.2512561 :EIG00031: 0.2675647 0.2678383 0.2935035 0.3441475 0.3456918 :EIG00036: 0.3542869 0.3854810 0.3899485 0.4170103 0.4206123 :EIG00041: 0.4362590 0.5339950 0.5664547 0.5791787 0.5885648 :EIG00046: 0.5899304 0.6283159 0.6745741 0.7416922 0.7605687 :EIG00051: 0.7618532 0.7862113 0.8050276 0.8197422 0.8219848 :EIG00056: 0.8265983 0.8307744 0.8321519 0.8348477 0.8365029 :EIG00061: 0.8393166 0.8439275 0.8487883 0.8533134 0.8538625 :EIG00066: 0.8621865 0.8913183 0.9168945 0.9491748 0.9764617 :EIG00071: 0.9908702 1.0552759 1.0557649 1.0739966 1.0913041 :EIG00076: 1.0924532 1.0987793 1.1770112 1.2339820 1.2409497 :EIG00081: 1.2517064 1.3723697 1.3991655 1.4562088 1.4605949 :EIG00086: 1.5268678 1.5363079 1.5523495 1.5766810 1.5832039 :EIG00091: 1.6575890 1.6706454 1.7189972 1.7574525 1.8550432 :EIG00096: 1.8919813 1.8985596 1.9395863 1.9415668 1.9642715 :EIG00101: 1.9756057 1.9988903 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.373352 0.403309 2.00000000 :BAN00039: 39 0.391482 0.441328 2.00000000 :BAN00040: 40 0.398742 0.446838 2.00000000 :BAN00041: 41 0.436253 0.496064 2.00000000 :BAN00042: 42 0.479762 0.538504 2.00000000 :BAN00043: 43 0.486722 0.575540 2.00000000 :BAN00044: 44 0.493179 0.579179 1.98464622 :BAN00045: 45 0.537885 0.588975 1.93348650 :BAN00046: 46 0.541402 0.589971 1.87982558 :BAN00047: 47 0.564708 0.671068 0.11735758 :BAN00048: 48 0.569225 0.682910 0.08468412 :BAN00049: 49 0.642538 0.741692 0.00000000 :BAN00050: 50 0.643739 0.760569 0.00000000 :BAN00051: 51 0.761853 0.806860 0.00000000 :BAN00052: 52 0.782980 0.809400 0.00000000 :BAN00053: 53 0.804810 0.814805 0.00000000 Energy to separate low and high energystates: 0.15413 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.57900 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.364949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3746 6.3830 6.5755 0.0249 2.0990 4.2842 0.0000 1.4186 1.3667 1.1240 2.6660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0843 -0.2453 6.0608 -3.2430 0.0667 -0.2351 0.0062 -0.4399 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2903 0.2991 0.3225 0.3895 6.5087 0.4882 0.0187 0.3991 :VZZ001: EFG INSIDE SPHERE 1 = -3.638616 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.725706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2017 1.488010.0215 0.0120 0.4999 0.9882 0.0000 2.0036 2.0063 2.0053 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1265 -0.2041 0.0132 -0.3767 9.9608 -1.9761 0.0004 -1.7320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0751 0.3731 1.4749 0.3661 0.0606 0.4665 0.0117 0.5078 :VZZ002: EFG INSIDE SPHERE 2 = -1.423498 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.476783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8666 4.5487 0.0444 0.0125 1.5019 3.0469 0.0000 0.0038 0.0135 0.0053 0.0216 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8617 -0.7460 0.1812 -0.5993 0.0303 -0.6739 0.0089 -0.7098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0048 0.3384 4.3676 0.3178 0.0140 0.3380 0.0036 0.3280 :VZZ003: EFG INSIDE SPHERE 3 = 0.971497 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.448547 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8987 5.0440 0.3517 0.1471 1.6799 3.3641 0.0000 0.0409 0.0446 0.0898 0.1764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7244 4.7652 -0.5383 0.0192 -0.6112 0.0060 -0.6376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0464 0.2895 0.2786 0.3329 0.3326 0.3152 0.1411 0.3666 :VZZ004: EFG INSIDE SPHERE 4 = 2.649043 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999999 :SUM : SUM OF EIGENVALUES = -81.864155403 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.201013548 Ry :2S 001: 2S -59.104026017 Ry :2PP001: 2P* -50.808984492 Ry :2P 001: 2P -49.891332914 Ry :3S 001: 3S -5.771010125 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 243.184 0.000 0.000 -243.184 :1S 002: 1S -860.087862650 Ry :2S 002: 2S -108.216237876 Ry :2PP002: 2P* -96.573420556 Ry :2P 002: 2P -93.886055679 Ry :3S 002: 3S -12.968863376 Ry :3PP002: 3P* -9.058146702 Ry :3P 002: 3P -8.689121774 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.506378601 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1154.340 0.000 0.000 1154.340 :1S 004: 1S -2844.705084092 Ry :2S 004: 2S -451.696006685 Ry :2PP004: 2P* -425.909368231 Ry :2P 004: 2P -395.544409067 Ry :3S 004: 3S -95.707385990 Ry :3PP004: 3P* -84.841160981 Ry :3P 004: 3P -78.922875508 Ry :3DD004: 3D* -59.900435565 Ry :3D 004: 3D -58.634364224 Ry :4S 004: 4S -18.409561014 Ry :4PP004: 4P* -14.412125373 Ry :4P 004: 4P -13.153642050 Ry :4DD004: 4D* -6.603492672 Ry :4D 004: 4D -6.385118918 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.523637 0.000000 14883.078707 14888.602344 :RTO002: 2 39.598999 0.000000 34991.627933 35031.226932 :RTO003: 3 15.238377 0.000000 303.838564 319.076940 :RTO004: 4 321.771702 0.000000 350518.543238 350840.314940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.9679698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3640737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7249428 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4767829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4460783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99172 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7488299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1225722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8002520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.2278489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4749120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1758897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0808750 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2660095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0651693 :DIS : CHARGE DISTANCE ( 0.2660095 for atom 3 spin 1) 0.1469859 :BIG check (qbig,qrms,qtot) 0.887D-01 0.119D+00 0.147D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.80330 DISTAN 0.3586798 :CHARG: CLM CHARGE TOTAL 7.36481 DISTAN 0.0638948 :REDuction and DMIX in Broyd: 0.8453 0.1691 :INFO : Dynamic rescale 0.182D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6577 Expected 0.6332 Next 0.8900 All 0.5826 :INFO : Bounds 0.780D-01 0.200D+00 0.112D+00 0.780D-01 :DIRM : MEMORY 3/8 RESCALE 1.818 RED 0.658 PRED 0.633 NEXT 0.890 :INFO : DMIXM and Projections 0.780D-01 0.890D+00 :DIRP : |BROYD|= 0.324D+00 |PRATT|= 0.197D+00 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.455D+00 |PRATT|= 0.287D+00 ANGLE= 14.8 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6553838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1433262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7914553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.2667338 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4707927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.055165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 128.695 0.000 0.000 128.695 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 284.091 0.000 0.000 -284.091 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 0.000 128.695 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -284.091 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 128.695000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -284.091000000 partial forces --------- :ITE005: 5. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55911E+00 :EFG001: EFG = -1.10211 *10**21 V / m**2 V20 TOT/SRF= -0.95446 -0.03752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55106 0.00000 0.00000 0.55106 0.00000 0.00000 0.00000 0.55106 0.00000 0.00000 0.55106 0.00000 0.00000 0.00000 -1.10211 0.00000 0.00000 -1.10211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.32109E+00 :EFG002: EFG = -0.44327 *10**21 V / m**2 V20 TOT/SRF= -0.38388 -0.03610 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22163 0.00000 0.00000 0.22163 0.00000 0.00000 0.00000 0.22163 0.00000 0.00000 0.22163 0.00000 0.00000 0.00000 -0.44327 0.00000 0.00000 -0.44327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.59540E+00 :EFG003: EFG = 0.04457 *10**21 V / m**2 V20 TOT/SRF= 0.03860 -0.09930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.02229 0.00000 0.00000 -0.02229 0.00000 0.00000 0.00000 -0.02229 0.00000 0.00000 -0.02229 0.00000 0.00000 0.00000 0.04457 0.00000 0.00000 0.04457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.79345E-01 :EFG004: EFG = 1.21801 *10**21 V / m**2 V20 TOT/SRF= 1.05482 -0.00038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60900 0.00000 0.00000 -0.60900 0.00000 0.00000 0.00000 -0.60900 0.00000 0.00000 -0.60900 0.00000 0.00000 0.00000 1.21801 0.00000 0.00000 1.21801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 76.430 0.000 0.000 76.430 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 1150.777 0.000 0.000 -1150.777 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700970E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6283382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6283382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9805165E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9805165E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3943016E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3943016E-02 :DEN : DENSITY INTEGRALS = -19162.194811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17274 -0.27835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65151 0.17274 -0.82424 v5,v5c,v5x -1.10148 -0.27835 -0.82312 :VZERY:v0,v0c,v0x -0.76404 0.00000 -0.76404 v5,v5c,v5x -0.76404 0.00000 -0.76404 :VZERX:v0,v0c,v0x 0.33046 0.95970 -0.62924 v5,v5c,v5x 0.33046 0.95970 -0.62924 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2550 E(BOTTOM)= -3.290 E(TOP)= -3.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.5400 E(BOTTOM)= 0.290 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.100 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7850 E(BOTTOM)= -1.280 E(TOP)= -0.290 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7650 E(BOTTOM)= -2.430 E(TOP)= -1.100 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2565728 -3.2564826 -3.2523195 -3.2522294 -3.2449718 :EIG00006: -3.2440541 -1.9818640 -1.9816249 -1.9809066 -1.9808842 :EIG00011: -1.9808333 -1.9808326 -1.9807885 -1.9807854 -1.9796593 :EIG00016: -1.9796006 -1.7558778 -1.7392827 -0.8281017 -0.7368817 :EIG00021: -0.5699369 -0.5641879 -0.5377214 -0.5345955 -0.5334987 :EIG00026: -0.4444956 -0.2565681 -0.1782501 0.2275049 0.2574007 :EIG00031: 0.2737157 0.2739777 0.2996972 0.3541590 0.3556994 :EIG00036: 0.3672507 0.3990916 0.4036433 0.4273092 0.4310651 :EIG00041: 0.4608948 0.5545090 0.5834692 0.6058109 0.6098660 :EIG00046: 0.6132893 0.6547048 0.6778485 0.7425847 0.7614603 :EIG00051: 0.7711017 0.7883184 0.7993989 0.8134920 0.8156841 :EIG00056: 0.8212459 0.8249683 0.8251093 0.8298467 0.8319682 :EIG00061: 0.8333060 0.8418947 0.8434990 0.8487281 0.8505757 :EIG00066: 0.8727915 0.8854095 0.9150166 0.9456151 0.9774679 :EIG00071: 0.9842914 1.0555875 1.0603291 1.0740401 1.0934120 :EIG00076: 1.0944638 1.0992244 1.1778742 1.2359271 1.2429097 :EIG00081: 1.2549003 1.3748560 1.3996055 1.4562912 1.4631089 :EIG00086: 1.5254373 1.5396904 1.5549597 1.5827497 1.5882016 :EIG00091: 1.6582365 1.6719569 1.7279810 1.7583857 1.8572042 :EIG00096: 1.8937016 1.9009606 1.9398710 1.9411349 1.9656607 :EIG00101: 1.9773532 1.9999911 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.388142 0.412263 2.00000000 :BAN00039: 39 0.401592 0.446190 2.00000000 :BAN00040: 40 0.409542 0.451765 2.00000000 :BAN00041: 41 0.460895 0.520245 2.00000000 :BAN00042: 42 0.498884 0.561398 2.00000000 :BAN00043: 43 0.509018 0.591469 2.00000000 :BAN00044: 44 0.513238 0.605811 1.96724761 :BAN00045: 45 0.561498 0.609866 1.91974331 :BAN00046: 46 0.562051 0.613289 1.86270658 :BAN00047: 47 0.591111 0.681695 0.15057358 :BAN00048: 48 0.594052 0.690980 0.09972892 :BAN00049: 49 0.667621 0.742585 0.00000000 :BAN00050: 50 0.668418 0.766006 0.00000000 :BAN00051: 51 0.767040 0.800860 0.00000000 :BAN00052: 52 0.781038 0.803749 0.00000000 :BAN00053: 53 0.799018 0.811533 0.00000000 Energy to separate low and high energystates: 0.15771 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60229 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.163385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3689 6.3846 6.3777 0.0252 2.1011 4.2834 0.0000 1.3772 1.3391 1.1051 2.5564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0811 -0.2402 6.0580 -3.2157 0.0630 -0.2330 0.0061 -0.4375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2880 0.3064 0.3265 0.4010 6.3149 0.5112 0.0191 0.4124 :VZZ001: EFG INSIDE SPHERE 1 = -2.138974 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.785011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2016 1.545810.0233 0.0120 0.5218 1.0239 0.0000 2.0043 2.0072 2.0057 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1355 -0.1996 0.0109 -0.4117 9.9611 -1.9807 0.0004 -1.7638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0661 0.3740 1.5349 0.3755 0.0621 0.4941 0.0118 0.5305 :VZZ002: EFG INSIDE SPHERE 2 = -2.072731 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.437660 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8641 4.5111 0.0451 0.0127 1.4881 3.0228 0.0000 0.0040 0.0138 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8590 -0.7346 0.1758 -0.6069 0.0302 -0.6807 0.0089 -0.7160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0051 0.3494 4.3353 0.3259 0.0151 0.3502 0.0037 0.3382 :VZZ003: EFG INSIDE SPHERE 3 = 1.056165 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.489549 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9000 5.0489 0.3718 0.1620 1.6817 3.3672 0.0000 0.0449 0.0483 0.0936 0.1850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8529 -1.7316 4.7734 -0.5450 0.0197 -0.5996 0.0061 -0.6278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0471 0.2975 0.2754 0.3418 0.3521 0.3258 0.1559 0.3829 :VZZ004: EFG INSIDE SPHERE 4 = 2.353751 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -81.180701701 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.163954176 Ry :2S 001: 2S -59.069090288 Ry :2PP001: 2P* -50.773691816 Ry :2P 001: 2P -49.856071705 Ry :3S 001: 3S -5.741687837 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 95.471 0.000 0.000 -95.471 :1S 002: 1S -860.095059706 Ry :2S 002: 2S -108.223003525 Ry :2PP002: 2P* -96.580268470 Ry :2P 002: 2P -93.892892240 Ry :3S 002: 3S -12.973991044 Ry :3PP002: 3P* -9.063186829 Ry :3P 002: 3P -8.694106390 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.490883861 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 906.522 0.000 0.000 906.522 :1S 004: 1S -2844.710805725 Ry :2S 004: 2S -451.700986722 Ry :2PP004: 2P* -425.914441822 Ry :2P 004: 2P -395.549442028 Ry :3S 004: 3S -95.711815451 Ry :3PP004: 3P* -84.845609180 Ry :3P 004: 3P -78.927315323 Ry :3DD004: 3D* -59.904907757 Ry :3D 004: 3D -58.638830936 Ry :4S 004: 4S -18.414874734 Ry :4PP004: 4P* -14.417524799 Ry :4P 004: 4P -13.159146278 Ry :4DD004: 4D* -6.609219068 Ry :4D 004: 4D -6.390880223 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.425687 0.000000 14882.945434 14888.371121 :RTO002: 2 39.605932 0.000000 34991.697711 35031.303643 :RTO003: 3 15.166468 0.000000 303.854795 319.021263 :RTO004: 4 322.055850 0.000000 350518.527971 350840.583821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.2487308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1625031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7842490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4376602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4870775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6553838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1433262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7914553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.2667338 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4707927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1068668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0685665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2319417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0461550 :DIS : CHARGE DISTANCE ( 0.2319417 for atom 3 spin 1) 0.1133825 :BIG check (qbig,qrms,qtot) 0.773D-01 0.949D-01 0.113D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 23.33634 DISTAN 0.3115288 :CHARG: CLM CHARGE TOTAL 7.36547 DISTAN 0.0501643 :REDuction and DMIX in Broyd: 0.8971 0.1794 :INFO : Dynamic rescale 0.168D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8279 Expected 0.8900 Next 0.4840 All 0.8222 :INFO : Bounds 0.948D-01 0.200D+00 0.207D+00 0.948D-01 :DIRM : MEMORY 4/8 RESCALE 1.683 RED 0.828 PRED 0.890 NEXT 0.484 :INFO : DMIXM and Projections 0.948D-01 0.484D+00 :DIRP : |BROYD|= 0.146D+01 |PRATT|= 0.193D+00 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.207D+01 |PRATT|= 0.277D+00 ANGLE= 6.4 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3330369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1687639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7851134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4090030 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4706013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.040357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 19.041 0.000 0.000 -19.041 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 244.255 0.000 0.000 -244.255 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 -19.041 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -244.255 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 -19.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -244.255000000 partial forces --------- :ITE006: 6. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.61502E+00 :EFG001: EFG = -2.09378 *10**21 V / m**2 V20 TOT/SRF= -1.81327 -0.00046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.04689 0.00000 0.00000 1.04689 0.00000 0.00000 0.00000 1.04689 0.00000 0.00000 1.04689 0.00000 0.00000 0.00000 -2.09378 0.00000 0.00000 -2.09378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34690E+00 :EFG002: EFG = -1.71542 *10**21 V / m**2 V20 TOT/SRF= -1.48560 -0.01345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85771 0.00000 0.00000 0.85771 0.00000 0.00000 0.00000 0.85771 0.00000 0.00000 0.85771 0.00000 0.00000 0.00000 -1.71542 0.00000 0.00000 -1.71542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.59956E+00 :EFG003: EFG = 0.66533 *10**21 V / m**2 V20 TOT/SRF= 0.57619 -0.08931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33267 0.00000 0.00000 -0.33267 0.00000 0.00000 0.00000 -0.33267 0.00000 0.00000 -0.33267 0.00000 0.00000 0.00000 0.66533 0.00000 0.00000 0.66533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.54413E-01 :EFG004: EFG = 2.09619 *10**21 V / m**2 V20 TOT/SRF= 1.81535 -0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.04809 0.00000 0.00000 -1.04809 0.00000 0.00000 0.00000 -1.04809 0.00000 0.00000 -1.04809 0.00000 0.00000 0.00000 2.09619 0.00000 0.00000 2.09619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 467.552 0.000 0.000 -467.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 655.293 0.000 0.000 655.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3942197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3942197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4313745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4313745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7659111E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7659111E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4346091E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4346091E-02 :DEN : DENSITY INTEGRALS = -19163.993992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17140 -0.20067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.66027 0.17140 -0.83168 v5,v5c,v5x -0.99348 -0.20067 -0.79281 :VZERY:v0,v0c,v0x -0.75528 0.00000 -0.75528 v5,v5c,v5x -0.75528 0.00000 -0.75528 :VZERX:v0,v0c,v0x 0.33178 0.96159 -0.62981 v5,v5c,v5x 0.33178 0.96159 -0.62981 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2275 E(BOTTOM)= -3.265 E(TOP)= -3.190 LOCAL ORBITAL :E2_0001: E( 2)= 0.5750 E(BOTTOM)= 0.330 E(TOP)= 0.820 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9850 E(BOTTOM)= -2.040 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7650 E(BOTTOM)= -1.270 E(TOP)= -0.260 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7800 E(BOTTOM)= -2.450 E(TOP)= -1.110 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4300 E(BOTTOM)= -1.410 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.230 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2309072 -3.2308190 -3.2267505 -3.2266626 -3.2119561 :EIG00006: -3.2110500 -1.9763505 -1.9761133 -1.9758669 -1.9758644 :EIG00011: -1.9758227 -1.9758200 -1.9755046 -1.9754832 -1.9749842 :EIG00016: -1.9749305 -1.7708801 -1.7547439 -0.8183067 -0.7184141 :EIG00021: -0.5851128 -0.5784063 -0.5527408 -0.5509554 -0.5499984 :EIG00026: -0.4500274 -0.2334068 -0.1623760 0.2341581 0.2646296 :EIG00031: 0.2826609 0.2828546 0.3134394 0.3699055 0.3713901 :EIG00036: 0.3904262 0.4235574 0.4281174 0.4525339 0.4563823 :EIG00041: 0.4948402 0.5804622 0.6051599 0.6356802 0.6369523 :EIG00046: 0.6436852 0.6827686 0.6852248 0.7407168 0.7605964 :EIG00051: 0.7803692 0.7921023 0.7928056 0.8060101 0.8083070 :EIG00056: 0.8146761 0.8159287 0.8188529 0.8238673 0.8263100 :EIG00061: 0.8270545 0.8352366 0.8386349 0.8446061 0.8542086 :EIG00066: 0.8743452 0.8891399 0.9136765 0.9391039 0.9694622 :EIG00071: 0.9829498 1.0564670 1.0709258 1.0751471 1.0967562 :EIG00076: 1.0970194 1.1088406 1.1817115 1.2419959 1.2489500 :EIG00081: 1.2622391 1.3835269 1.4027747 1.4580806 1.4687080 :EIG00086: 1.5239097 1.5505085 1.5671561 1.5995427 1.6032922 :EIG00091: 1.6621056 1.6784722 1.7527139 1.7617097 1.8655826 :EIG00096: 1.9008176 1.9102342 1.9380462 1.9479681 1.9722441 :EIG00101: 1.9834793 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.407162 0.429366 2.00000000 :BAN00039: 39 0.420087 0.462230 2.00000000 :BAN00040: 40 0.432177 0.465809 2.00000000 :BAN00041: 41 0.494840 0.552505 2.00000000 :BAN00042: 42 0.528157 0.591422 2.00000000 :BAN00043: 43 0.539223 0.612257 2.00000000 :BAN00044: 44 0.540822 0.635680 1.96968171 :BAN00045: 45 0.591190 0.636952 1.91026444 :BAN00046: 46 0.593992 0.643730 1.82199277 :BAN00047: 47 0.622078 0.693633 0.19154952 :BAN00048: 48 0.625713 0.703954 0.10651156 :BAN00049: 49 0.696288 0.740717 0.00000000 :BAN00050: 50 0.696798 0.771655 0.00000000 :BAN00051: 51 0.769137 0.793043 0.00000000 :BAN00052: 52 0.778405 0.797666 0.00000000 :BAN00053: 53 0.791858 0.808306 0.00000000 Energy to separate low and high energystates: 0.16302 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63101 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.963325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3552 6.3732 6.2039 0.0244 2.1015 4.2717 0.0000 1.3192 1.3470 1.1219 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0739 -0.2189 6.0523 -3.1907 0.0568 -0.2173 0.0057 -0.4247 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.3267 0.3209 0.4251 6.1473 0.5419 0.0186 0.4350 :VZZ001: EFG INSIDE SPHERE 1 = 2.476728 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1960 1.583610.0224 0.0114 0.5388 1.0451 0.0000 2.0051 2.0074 2.0057 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1461 -0.1798 0.0063 -0.5455 9.9616 -1.9756 0.0004 -1.8256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0498 0.3791 1.5775 0.3953 0.0608 0.5364 0.0110 0.5597 :VZZ002: EFG INSIDE SPHERE 2 = -3.052228 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.366046 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8595 4.4422 0.0467 0.0129 1.4636 2.9789 0.0000 0.0043 0.0140 0.0057 0.0224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8536 -0.7156 0.1667 -0.6234 0.0298 -0.6963 0.0089 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0059 0.3707 4.2755 0.3372 0.0169 0.3692 0.0040 0.3544 :VZZ003: EFG INSIDE SPHERE 3 = 1.185691 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.564306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9018 5.0558 0.4105 0.1892 1.6846 3.3713 0.0000 0.0522 0.0557 0.1010 0.2014 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8535 -1.7467 4.7881 -0.5603 0.0210 -0.5757 0.0064 -0.6062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3107 0.2678 0.3556 0.3895 0.3420 0.1830 0.4084 :VZZ004: EFG INSIDE SPHERE 4 = 1.564325 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.103404558 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.147779484 Ry :2S 001: 2S -59.057928197 Ry :2PP001: 2P* -50.762119825 Ry :2P 001: 2P -49.844522703 Ry :3S 001: 3S -5.715137986 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 115.984 0.000 0.000 115.984 :1S 002: 1S -860.089098408 Ry :2S 002: 2S -108.218682417 Ry :2PP002: 2P* -96.575695700 Ry :2P 002: 2P -93.888351226 Ry :3S 002: 3S -12.970334841 Ry :3PP002: 3P* -9.059259409 Ry :3P 002: 3P -8.690102024 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.515063508 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 635.800 0.000 0.000 -635.800 :1S 004: 1S -2844.709247672 Ry :2S 004: 2S -451.696097508 Ry :2PP004: 2P* -425.909954151 Ry :2P 004: 2P -395.544776042 Ry :3S 004: 3S -95.704784242 Ry :3PP004: 3P* -84.838638129 Ry :3P 004: 3P -78.920344828 Ry :3DD004: 3D* -59.898006310 Ry :3D 004: 3D -58.631915282 Ry :4S 004: 4S -18.413843884 Ry :4PP004: 4P* -14.417032664 Ry :4P 004: 4P -13.159315865 Ry :4DD004: 4D* -6.610847248 Ry :4D 004: 4D -6.392735750 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.182058 0.000000 14883.259691 14888.441749 :RTO002: 2 39.372546 0.000000 34991.738963 35031.111509 :RTO003: 3 15.067876 0.000000 303.995353 319.063229 :RTO004: 4 322.008463 0.000000 350518.220299 350840.228761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.5809967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9624548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8150395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.3660456 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.5618058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3330369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1687639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7851134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4090030 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4706013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1511866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0408085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1174145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0684946 :DIS : CHARGE DISTANCE ( 0.1511866 for atom 1 spin 1) 0.0944761 :BIG check (qbig,qrms,qtot) 0.504D-01 0.733D-01 0.945D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 26.81977 DISTAN 0.0861788 :CHARG: CLM CHARGE TOTAL 7.36746 DISTAN 0.0453190 :REDuction and DMIX in Broyd: 0.9278 0.1856 :INFO : Dynamic rescale 0.176D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6681 Expected 0.4840 Next 0.3903 All 0.6650 :INFO : Bounds 0.143D+00 0.200D+00 0.256D+00 0.143D+00 :DIRM : MEMORY 5/8 RESCALE 1.762 RED 0.668 PRED 0.484 NEXT 0.390 :INFO : DMIXM and Projections 0.143D+00 0.390D+00 :DIRP : |BROYD|= 0.356D+00 |PRATT|= 0.839D-01 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.599D+00 |PRATT|= 0.284D+00 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3168513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7913087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4162055 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4850953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.046131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 351.568 0.000 0.000 -351.568 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 19.493 0.000 0.000 19.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -351.568 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 19.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -351.568000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 19.493000000 partial forces --------- :ITE007: 7. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.60566E+00 :EFG001: EFG = -1.58242 *10**21 V / m**2 V20 TOT/SRF= -1.37041 -0.01136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.79121 0.00000 0.00000 0.79121 0.00000 0.00000 0.00000 0.79121 0.00000 0.00000 0.79121 0.00000 0.00000 0.00000 -1.58242 0.00000 0.00000 -1.58242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34940E+00 :EFG002: EFG = -2.31704 *10**21 V / m**2 V20 TOT/SRF= -2.00661 -0.01209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.15852 0.00000 0.00000 1.15852 0.00000 0.00000 0.00000 1.15852 0.00000 0.00000 1.15852 0.00000 0.00000 0.00000 -2.31704 0.00000 0.00000 -2.31704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.60696E+00 :EFG003: EFG = 0.86855 *10**21 V / m**2 V20 TOT/SRF= 0.75218 -0.09105 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43427 0.00000 0.00000 -0.43427 0.00000 0.00000 0.00000 -0.43427 0.00000 0.00000 -0.43427 0.00000 0.00000 0.00000 0.86855 0.00000 0.00000 0.86855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.61231E-01 :EFG004: EFG = 2.14587 *10**21 V / m**2 V20 TOT/SRF= 1.85838 0.00133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.07293 0.00000 0.00000 -1.07293 0.00000 0.00000 0.00000 -1.07293 0.00000 0.00000 -1.07293 0.00000 0.00000 0.00000 2.14587 0.00000 0.00000 2.14587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.182 0.000 0.000 9.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1084.634 0.000 0.000 1084.634 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3862454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3862454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4075700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4075700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7041570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7041570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4265694E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4265694E-02 :DEN : DENSITY INTEGRALS = -19164.358434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17003 -0.21423 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.66376 0.17003 -0.83379 v5,v5c,v5x -0.99028 -0.21423 -0.77605 :VZERY:v0,v0c,v0x -0.75338 0.00000 -0.75338 v5,v5c,v5x -0.75338 0.00000 -0.75338 :VZERX:v0,v0c,v0x 0.33261 0.96403 -0.63142 v5,v5c,v5x 0.33261 0.96403 -0.63142 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2600 E(BOTTOM)= -3.295 E(TOP)= -3.225 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7750 E(BOTTOM)= -1.270 E(TOP)= -0.280 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7700 E(BOTTOM)= -2.440 E(TOP)= -1.100 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4200 E(BOTTOM)= -1.400 E(TOP)= 0.560 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.240 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2609421 -3.2608551 -3.2568395 -3.2567527 -3.2416929 :EIG00006: -3.2408031 -1.9731404 -1.9729064 -1.9725555 -1.9725533 :EIG00011: -1.9725102 -1.9725077 -1.9722980 -1.9722766 -1.9716356 :EIG00016: -1.9715795 -1.7591953 -1.7426701 -0.8213038 -0.7273987 :EIG00021: -0.5749946 -0.5688708 -0.5430644 -0.5402010 -0.5391519 :EIG00026: -0.4463335 -0.2358982 -0.1624386 0.2308320 0.2597941 :EIG00031: 0.2787247 0.2789290 0.3088825 0.3624828 0.3640636 :EIG00036: 0.3783695 0.4115233 0.4160418 0.4456096 0.4493182 :EIG00041: 0.4708580 0.5623850 0.5879316 0.6085775 0.6175206 :EIG00046: 0.6210590 0.6556287 0.6815348 0.7453049 0.7645177 :EIG00051: 0.7747355 0.7929372 0.8068658 0.8204296 0.8227637 :EIG00056: 0.8287459 0.8315461 0.8323064 0.8370930 0.8402982 :EIG00061: 0.8420049 0.8487622 0.8508813 0.8571224 0.8574103 :EIG00066: 0.8788821 0.8821240 0.9238154 0.9451658 0.9789663 :EIG00071: 0.9869945 1.0584142 1.0691878 1.0776209 1.0974950 :EIG00076: 1.0995199 1.1056782 1.1835021 1.2417088 1.2484443 :EIG00081: 1.2610477 1.3835973 1.4037515 1.4612981 1.4694895 :EIG00086: 1.5276789 1.5485254 1.5669405 1.5949859 1.5998650 :EIG00091: 1.6640240 1.6797513 1.7472401 1.7628383 1.8659202 :EIG00096: 1.9016103 1.9104936 1.9424020 1.9488388 1.9731277 :EIG00101: 1.9847962 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.401091 0.422533 2.00000000 :BAN00039: 39 0.410629 0.455096 2.00000000 :BAN00040: 40 0.421715 0.460682 2.00000000 :BAN00041: 41 0.470858 0.528963 2.00000000 :BAN00042: 42 0.509545 0.569870 2.00000000 :BAN00043: 43 0.517759 0.596043 2.00000000 :BAN00044: 44 0.521003 0.608578 1.97985311 :BAN00045: 45 0.567981 0.617534 1.92920010 :BAN00046: 46 0.569741 0.621181 1.84038993 :BAN00047: 47 0.598118 0.684383 0.15293109 :BAN00048: 48 0.600636 0.695278 0.09762576 :BAN00049: 49 0.671263 0.745305 0.00000000 :BAN00050: 50 0.672183 0.769138 0.00000000 :BAN00051: 51 0.769629 0.807645 0.00000000 :BAN00052: 52 0.786634 0.810333 0.00000000 :BAN00053: 53 0.806388 0.817887 0.00000000 Energy to separate low and high energystates: 0.16075 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60776 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.187281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3596 6.3694 6.4279 0.0239 2.0988 4.2706 0.0000 1.3664 1.3760 1.1490 2.5369 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0766 -0.2205 6.0543 -3.2194 0.0600 -0.2160 0.0057 -0.4247 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2829 0.3216 0.3149 0.4155 6.3680 0.5197 0.0182 0.4236 :VZZ001: EFG INSIDE SPHERE 1 = 1.004164 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.756283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1945 1.529010.0192 0.0113 0.5196 1.0096 0.0000 2.0040 2.0065 2.0051 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1398 -0.1811 0.0073 -0.4921 9.9614 -1.9723 0.0004 -1.7993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0549 0.3804 1.5216 0.3882 0.0577 0.5109 0.0110 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.785831 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.415184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8622 4.4900 0.0455 0.0129 1.4803 3.0097 0.0000 0.0041 0.0139 0.0056 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8569 -0.7249 0.1719 -0.6125 0.0300 -0.6863 0.0089 -0.7203 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0054 0.3588 4.3181 0.3308 0.0156 0.3566 0.0039 0.3453 :VZZ003: EFG INSIDE SPHERE 3 = 1.138070 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9000 5.0482 0.3852 0.1640 1.6819 3.3663 0.0000 0.0468 0.0512 0.0962 0.1910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8526 -1.7348 4.7775 -0.5502 0.0204 -0.5838 0.0061 -0.6144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0474 0.3042 0.2708 0.3485 0.3648 0.3318 0.1578 0.3894 :VZZ004: EFG INSIDE SPHERE 4 = 1.804461 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.686659346 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.182996916 Ry :2S 001: 2S -59.095146737 Ry :2PP001: 2P* -50.799173189 Ry :2P 001: 2P -49.881586494 Ry :3S 001: 3S -5.745973543 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.441 0.000 0.000 -175.441 :1S 002: 1S -860.081032887 Ry :2S 002: 2S -108.212056649 Ry :2PP002: 2P* -96.568809043 Ry :2P 002: 2P -93.881498915 Ry :3S 002: 3S -12.967018599 Ry :3PP002: 3P* -9.055932789 Ry :3P 002: 3P -8.686828259 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.566629970 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 992.257 0.000 0.000 -992.257 :1S 004: 1S -2844.689979582 Ry :2S 004: 2S -451.675907512 Ry :2PP004: 2P* -425.889893413 Ry :2P 004: 2P -395.524661352 Ry :3S 004: 3S -95.683788782 Ry :3PP004: 3P* -84.817670223 Ry :3P 004: 3P -78.899367421 Ry :3DD004: 3D* -59.877082255 Ry :3D 004: 3D -58.610983560 Ry :4S 004: 4S -18.394499465 Ry :4PP004: 4P* -14.397866403 Ry :4P 004: 4P -13.140361447 Ry :4DD004: 4D* -6.592410246 Ry :4D 004: 4D -6.374376569 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.255565 0.000000 14883.410277 14888.665841 :RTO002: 2 39.305356 0.000000 34991.645009 35030.950364 :RTO003: 3 15.177628 0.000000 304.056039 319.233667 :RTO004: 4 321.203013 0.000000 350518.120180 350839.323193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.2736451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1864227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7555266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4151842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.5018828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99168 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3168513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7913087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4162055 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4850953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0923443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0336635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0285868 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0216774 :DIS : CHARGE DISTANCE ( 0.0923443 for atom 1 spin 1) 0.0440680 :BIG check (qbig,qrms,qtot) 0.308D-01 0.370D-01 0.441D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 27.71625 DISTAN 0.0341367 :CHARG: CLM CHARGE TOTAL 7.36745 DISTAN 0.0251467 :REDuction and DMIX in Broyd: 1.0156 0.2000 :INFO : Dynamic rescale 0.185D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.4821 Expected 0.3903 Next 0.2670 All 0.5417 :INFO : Bounds 0.263D+00 0.200D+00 0.375D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.848 RED 0.482 PRED 0.390 NEXT 0.267 :INFO : DMIXM and Projections 0.200D+00 0.267D+00 :DIRP : |BROYD|= 0.141D+00 |PRATT|= 0.489D-01 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.300D+00 |PRATT|= 0.216D+00 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3135505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7842721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4181268 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4919144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.037289 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 166.259 0.000 0.000 -166.259 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 92.377 0.000 0.000 92.377 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 -166.259 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 92.377 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 -166.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 92.377000000 partial forces --------- :ITE008: 8. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59065E+00 :EFG001: EFG = -0.77975 *10**21 V / m**2 V20 TOT/SRF= -0.67528 -0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38987 0.00000 0.00000 0.38987 0.00000 0.00000 0.00000 0.38987 0.00000 0.00000 0.38987 0.00000 0.00000 0.00000 -0.77975 0.00000 0.00000 -0.77975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34186E+00 :EFG002: EFG = -2.59784 *10**21 V / m**2 V20 TOT/SRF= -2.24979 -0.01596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29892 0.00000 0.00000 1.29892 0.00000 0.00000 0.00000 1.29892 0.00000 0.00000 1.29892 0.00000 0.00000 0.00000 -2.59784 0.00000 0.00000 -2.59784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61863E+00 :EFG003: EFG = 0.95129 *10**21 V / m**2 V20 TOT/SRF= 0.82384 -0.09001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47564 0.00000 0.00000 -0.47564 0.00000 0.00000 0.00000 -0.47564 0.00000 0.00000 -0.47564 0.00000 0.00000 0.00000 0.95129 0.00000 0.00000 0.95129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70142E-01 :EFG004: EFG = 2.05737 *10**21 V / m**2 V20 TOT/SRF= 1.78173 0.00629 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02869 0.00000 0.00000 -1.02869 0.00000 0.00000 0.00000 -1.02869 0.00000 0.00000 -1.02869 0.00000 0.00000 0.00000 2.05737 0.00000 0.00000 2.05737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.365 0.000 0.000 449.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 966.922 0.000 0.000 966.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3856864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3856864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6802254E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6802254E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4229918E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4229918E-02 :DEN : DENSITY INTEGRALS = -19164.907891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17919 -0.22661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65537 0.17919 -0.83456 v5,v5c,v5x -0.99088 -0.22661 -0.76427 :VZERY:v0,v0c,v0x -0.75247 0.00000 -0.75247 v5,v5c,v5x -0.75247 0.00000 -0.75247 :VZERX:v0,v0c,v0x 0.33186 0.96405 -0.63219 v5,v5c,v5x 0.33186 0.96405 -0.63219 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2550 E(BOTTOM)= -3.290 E(TOP)= -3.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.5400 E(BOTTOM)= 0.290 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2586582 -3.2585699 -3.2544956 -3.2544076 -3.2411067 :EIG00006: -3.2402045 -1.9833194 -1.9830853 -1.9825126 -1.9825092 :EIG00011: -1.9824885 -1.9824687 -1.9824675 -1.9824610 -1.9815195 :EIG00016: -1.9814619 -1.7497763 -1.7332984 -0.8147154 -0.7214799 :EIG00021: -0.5655817 -0.5595079 -0.5350181 -0.5308723 -0.5297307 :EIG00026: -0.4395603 -0.2448634 -0.1698616 0.2354113 0.2663438 :EIG00031: 0.2850628 0.2853404 0.3049371 0.3640564 0.3653497 :EIG00036: 0.3742215 0.4098151 0.4143289 0.4385240 0.4420751 :EIG00041: 0.4672185 0.5604498 0.5870988 0.6079338 0.6153038 :EIG00046: 0.6188218 0.6556955 0.6814410 0.7492172 0.7691088 :EIG00051: 0.7750203 0.7963525 0.8169324 0.8294271 0.8319837 :EIG00056: 0.8362140 0.8404306 0.8405336 0.8443230 0.8481705 :EIG00061: 0.8506176 0.8544576 0.8577504 0.8633728 0.8659402 :EIG00066: 0.8781403 0.8894181 0.9313357 0.9512778 0.9877096 :EIG00071: 0.9900245 1.0614198 1.0681677 1.0802444 1.0989451 :EIG00076: 1.1015865 1.1058910 1.1867443 1.2417219 1.2483839 :EIG00081: 1.2620709 1.3831542 1.4036445 1.4632888 1.4690599 :EIG00086: 1.5300037 1.5467090 1.5633098 1.5917791 1.5967455 :EIG00091: 1.6675129 1.6810966 1.7406432 1.7637547 1.8654128 :EIG00096: 1.9016180 1.9093448 1.9461988 1.9485830 1.9734559 :EIG00101: 1.9866066 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.397386 0.421503 2.00000000 :BAN00039: 39 0.413144 0.451647 2.00000000 :BAN00040: 40 0.416363 0.457335 2.00000000 :BAN00041: 41 0.467219 0.526010 2.00000000 :BAN00042: 42 0.505540 0.567674 2.00000000 :BAN00043: 43 0.515121 0.595187 2.00000000 :BAN00044: 44 0.518702 0.607934 1.97536202 :BAN00045: 45 0.566490 0.615304 1.92802511 :BAN00046: 46 0.567337 0.618891 1.84799980 :BAN00047: 47 0.596439 0.684764 0.15254567 :BAN00048: 48 0.599075 0.694914 0.09606684 :BAN00049: 49 0.670663 0.749217 0.00000000 :BAN00050: 50 0.671543 0.770387 0.00000000 :BAN00051: 51 0.775020 0.817149 0.00000000 :BAN00052: 52 0.792543 0.818753 0.00000000 :BAN00053: 53 0.814603 0.825554 0.00000000 Energy to separate low and high energystates: 0.16440 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60634 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.168685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3759 6.3985 0.0245 2.0999 4.2758 0.0000 1.3675 1.3627 1.1325 2.5357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2170 0.0610 -0.2240 0.0059 -0.4301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3151 0.3201 0.4093 6.3377 0.5170 0.0186 0.4192 :VZZ001: EFG INSIDE SPHERE 1 = 0.088860 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.776466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.543310.0211 0.0116 0.5242 1.0190 0.0000 2.0043 2.0068 2.0054 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1899 0.0087 -0.4532 9.9616 -1.9824 0.0004 -1.7927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0589 0.3786 1.5344 0.3827 0.0595 0.5051 0.0113 0.5357 :VZZ002: EFG INSIDE SPHERE 2 = -2.804394 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.424570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8629 4.4994 0.0450 0.0126 1.4833 3.0162 0.0000 0.0040 0.0135 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: 1.8576 -0.7191 0.1720 -0.6039 0.0298 -0.6776 0.0089 -0.7115 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3576 4.3273 0.3370 0.0152 0.3584 0.0038 0.3489 :VZZ003: EFG INSIDE SPHERE 3 = 1.154685 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.489761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8995 5.0449 0.3794 0.1589 1.6808 3.3642 0.0000 0.0460 0.0496 0.0951 0.1888 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8523 -1.7255 4.7742 -0.5413 0.0201 -0.5819 0.0061 -0.6106 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3080 0.2708 0.3524 0.3593 0.3354 0.1528 0.3918 :VZZ004: EFG INSIDE SPHERE 4 = 2.008654 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -80.756210824 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.160735386 Ry :2S 001: 2S -59.076765898 Ry :2PP001: 2P* -50.780039370 Ry :2P 001: 2P -49.862522850 Ry :3S 001: 3S -5.743296647 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 431.930 0.000 0.000 -431.930 :1S 002: 1S -860.090470455 Ry :2S 002: 2S -108.221337813 Ry :2PP002: 2P* -96.578085795 Ry :2P 002: 2P -93.890776058 Ry :3S 002: 3S -12.977166921 Ry :3PP002: 3P* -9.066070228 Ry :3P 002: 3P -8.696980249 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.571819703 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 875.893 0.000 0.000 -875.893 :1S 004: 1S -2844.687331073 Ry :2S 004: 2S -451.672085932 Ry :2PP004: 2P* -425.886299365 Ry :2P 004: 2P -395.520983389 Ry :3S 004: 3S -95.677869616 Ry :3PP004: 3P* -84.811856745 Ry :3P 004: 3P -78.893439798 Ry :3DD004: 3D* -59.871450240 Ry :3D 004: 3D -58.605312397 Ry :4S 004: 4S -18.386082252 Ry :4PP004: 4P* -14.389381673 Ry :4P 004: 4P -13.131767651 Ry :4DD004: 4D* -6.583649479 Ry :4D 004: 4D -6.365583688 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.317096 0.000000 14883.081102 14888.398198 :RTO002: 2 39.472178 0.000000 34991.630305 35031.102483 :RTO003: 3 15.208876 0.000000 304.066431 319.275307 :RTO004: 4 321.037520 0.000000 350518.508050 350839.545570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.2809736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1678172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7757092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4245695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4872473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99166 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3135505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7842721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4181268 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4919144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0249608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0097603 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0070894 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0096134 :DIS : CHARGE DISTANCE ( 0.0249608 for atom 1 spin 1) 0.0128560 :BIG check (qbig,qrms,qtot) 0.832D-02 0.104D-01 0.129D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.03134 DISTAN 0.0126990 :CHARG: CLM CHARGE TOTAL 7.36758 DISTAN 0.0073980 :REDuction and DMIX in Broyd: 1.0746 0.2000 :INFO : Dynamic rescale 0.191D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.3354 Expected 0.2670 Next 0.3856 All 0.2989 :INFO : Bounds 0.400D+00 0.200D+00 0.259D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 1.906 RED 0.335 PRED 0.267 NEXT 0.386 :INFO : DMIXM and Projections 0.200D+00 0.386D+00 :DIRP : |BROYD|= 0.548D-01 |PRATT|= 0.187D-01 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.944D-01 |PRATT|= 0.648D-01 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3086329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1503957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7820830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214023 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4918025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.034192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.435 0.000 0.000 17.435 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 91.029 0.000 0.000 91.029 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.435 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 91.029 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.435000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 91.029000000 partial forces --------- :ITE009: 9. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.58983E+00 :EFG001: EFG = -0.46519 *10**21 V / m**2 V20 TOT/SRF= -0.40287 -0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23260 0.00000 0.00000 0.23260 0.00000 0.00000 0.00000 0.23260 0.00000 0.00000 0.23260 0.00000 0.00000 0.00000 -0.46519 0.00000 0.00000 -0.46519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34128E+00 :EFG002: EFG = -2.70263 *10**21 V / m**2 V20 TOT/SRF= -2.34055 -0.01693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35132 0.00000 0.00000 1.35132 0.00000 0.00000 0.00000 1.35132 0.00000 0.00000 1.35132 0.00000 0.00000 0.00000 -2.70263 0.00000 0.00000 -2.70263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61959E+00 :EFG003: EFG = 0.98525 *10**21 V / m**2 V20 TOT/SRF= 0.85325 -0.09106 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49263 0.00000 0.00000 -0.49263 0.00000 0.00000 0.00000 -0.49263 0.00000 0.00000 -0.49263 0.00000 0.00000 0.00000 0.98525 0.00000 0.00000 0.98525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70596E-01 :EFG004: EFG = 2.04240 *10**21 V / m**2 V20 TOT/SRF= 1.76877 0.00661 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02120 0.00000 0.00000 -1.02120 0.00000 0.00000 0.00000 -1.02120 0.00000 0.00000 -1.02120 0.00000 0.00000 0.00000 2.04240 0.00000 0.00000 2.04240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 505.588 0.000 0.000 505.588 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 983.575 0.000 0.000 983.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3840699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3840699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4007192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4007192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6713354E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6713354E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4226081E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4226081E-02 :DEN : DENSITY INTEGRALS = -19164.824686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17969 -0.22543 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65488 0.17969 -0.83457 v5,v5c,v5x -0.98608 -0.22543 -0.76065 :VZERY:v0,v0c,v0x -0.75201 0.00000 -0.75201 v5,v5c,v5x -0.75201 0.00000 -0.75201 :VZERX:v0,v0c,v0x 0.33153 0.96396 -0.63243 v5,v5c,v5x 0.33153 0.96396 -0.63243 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2500 E(BOTTOM)= -3.285 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9950 E(BOTTOM)= -2.050 E(TOP)= -1.940 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2540165 -3.2539278 -3.2498360 -3.2497475 -3.2373904 :EIG00006: -3.2364843 -1.9842834 -1.9840480 -1.9834565 -1.9834337 :EIG00011: -1.9834029 -1.9834024 -1.9833604 -1.9833572 -1.9823926 :EIG00016: -1.9823344 -1.7501545 -1.7337157 -0.8136563 -0.7199751 :EIG00021: -0.5656941 -0.5595763 -0.5352565 -0.5310578 -0.5299157 :EIG00026: -0.4394055 -0.2455644 -0.1704638 0.2363834 0.2675700 :EIG00031: 0.2860945 0.2863796 0.3052600 0.3650303 0.3663075 :EIG00036: 0.3753038 0.4109757 0.4154815 0.4386177 0.4421748 :EIG00041: 0.4700759 0.5626341 0.5892660 0.6117608 0.6176619 :EIG00046: 0.6215009 0.6596219 0.6820629 0.7495986 0.7695717 :EIG00051: 0.7763134 0.7966716 0.8158734 0.8282555 0.8307679 :EIG00056: 0.8351758 0.8391972 0.8394065 0.8433763 0.8471563 :EIG00061: 0.8493212 0.8540151 0.8567516 0.8624684 0.8647321 :EIG00066: 0.8793245 0.8894207 0.9305708 0.9513860 0.9876897 :EIG00071: 0.9896110 1.0618681 1.0682890 1.0802879 1.0989890 :EIG00076: 1.1016387 1.1059832 1.1872508 1.2418384 1.2485098 :EIG00081: 1.2622940 1.3833800 1.4037828 1.4634323 1.4691462 :EIG00086: 1.5301641 1.5467095 1.5630161 1.5918450 1.5967617 :EIG00091: 1.6679917 1.6813608 1.7404013 1.7639820 1.8653974 :EIG00096: 1.9016084 1.9092472 1.9465046 1.9485304 1.9735297 :EIG00101: 1.9866225 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398355 0.422475 2.00000000 :BAN00039: 39 0.413656 0.451739 2.00000000 :BAN00040: 40 0.417244 0.457430 2.00000000 :BAN00041: 41 0.470076 0.528834 2.00000000 :BAN00042: 42 0.507445 0.570162 2.00000000 :BAN00043: 43 0.517601 0.597224 2.00000000 :BAN00044: 44 0.521040 0.611761 1.97176302 :BAN00045: 45 0.569002 0.617662 1.92493052 :BAN00046: 46 0.570253 0.621552 1.84810836 :BAN00047: 47 0.599569 0.686353 0.15694551 :BAN00048: 48 0.602116 0.696142 0.09825259 :BAN00049: 49 0.674044 0.749599 0.00000000 :BAN00050: 50 0.674854 0.771514 0.00000000 :BAN00051: 51 0.775452 0.816096 0.00000000 :BAN00052: 52 0.792402 0.817944 0.00000000 :BAN00053: 53 0.813687 0.824839 0.00000000 Energy to separate low and high energystates: 0.16519 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60933 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.139994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3774 6.3679 0.0247 2.1004 4.2770 0.0000 1.3637 1.3551 1.1251 2.5242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2304 6.0558 -3.2127 0.0608 -0.2249 0.0059 -0.4304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2851 0.3151 0.3217 0.4099 6.3071 0.5197 0.0186 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.113836 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.786052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.551710.0216 0.0117 0.5273 1.0244 0.0000 2.0045 2.0069 2.0055 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1395 -0.1905 0.0088 -0.4512 9.9616 -1.9833 0.0004 -1.7954 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3785 1.5430 0.3831 0.0603 0.5076 0.0114 0.5384 :VZZ002: EFG INSIDE SPHERE 2 = -2.846877 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :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: 1.8626 4.4967 0.0450 0.0127 1.4823 3.0143 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7176 0.1715 -0.6042 0.0298 -0.6778 0.0089 -0.7117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3588 4.3252 0.3383 0.0152 0.3600 0.0038 0.3503 :VZZ003: EFG INSIDE SPHERE 3 = 1.156019 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.494603 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0460 0.3810 0.1611 1.6811 3.3648 0.0000 0.0463 0.0499 0.0954 0.1896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7259 4.7753 -0.5414 0.0201 -0.5812 0.0061 -0.6096 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3090 0.2705 0.3535 0.3610 0.3368 0.1548 0.3939 :VZZ004: EFG INSIDE SPHERE 4 = 2.065952 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.672384399 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.151360250 Ry :2S 001: 2S -59.068032244 Ry :2PP001: 2P* -50.771152448 Ry :2P 001: 2P -49.853650364 Ry :3S 001: 3S -5.738679918 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 467.387 0.000 0.000 -467.387 :1S 002: 1S -860.091015153 Ry :2S 002: 2S -108.221769334 Ry :2PP002: 2P* -96.578521777 Ry :2P 002: 2P -93.891211461 Ry :3S 002: 3S -12.978085000 Ry :3PP002: 3P* -9.066992996 Ry :3P 002: 3P -8.697915210 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.568643076 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 876.914 0.000 0.000 -876.914 :1S 004: 1S -2844.693264401 Ry :2S 004: 2S -451.677466981 Ry :2PP004: 2P* -425.891787703 Ry :2P 004: 2P -395.526432209 Ry :3S 004: 3S -95.682198684 Ry :3PP004: 3P* -84.816241122 Ry :3P 004: 3P -78.897760184 Ry :3DD004: 3D* -59.875928536 Ry :3D 004: 3D -58.609769688 Ry :4S 004: 4S -18.388664182 Ry :4PP004: 4P* -14.391891159 Ry :4P 004: 4P -13.134174869 Ry :4DD004: 4D* -6.585858751 Ry :4D 004: 4D -6.367759417 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319311 0.000000 14882.996563 14888.315873 :RTO002: 2 39.492495 0.000000 34991.619091 35031.111586 :RTO003: 3 15.203051 0.000000 304.062006 319.265056 :RTO004: 4 321.128294 0.000000 350518.755491 350839.883785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3154191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1391227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7852958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4216111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4920919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99166 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3086329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1503957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7820830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214023 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4918025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0047600 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0054117 :DIS : CHARGE DISTANCE ( 0.0099683 for atom 1 spin 1) 0.0059205 :BIG check (qbig,qrms,qtot) 0.332D-02 0.453D-02 0.592D-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 28.13943 DISTAN 0.0057648 :CHARG: CLM CHARGE TOTAL 7.36767 DISTAN 0.0030729 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.195D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.4351 Expected 0.3856 Next 0.3506 All 0.4189 :INFO : Bounds 0.400D+00 0.200D+00 0.285D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.947 RED 0.435 PRED 0.386 NEXT 0.351 :INFO : DMIXM and Projections 0.200D+00 0.351D+00 :DIRP : |BROYD|= 0.287D-01 |PRATT|= 0.870D-02 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.504D-01 |PRATT|= 0.272D-01 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3099310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7824413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4223936 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4912871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 38.201 0.000 0.000 38.201 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 106.661 0.000 0.000 106.661 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 38.201 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 106.661 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 38.201000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 106.661000000 partial forces --------- :ITE010: 10. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59098E+00 :EFG001: EFG = -0.29231 *10**21 V / m**2 V20 TOT/SRF= -0.25315 -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 0.14616 0.00000 0.00000 0.14616 0.00000 0.00000 0.00000 0.14616 0.00000 0.00000 0.14616 0.00000 0.00000 0.00000 -0.29231 0.00000 0.00000 -0.29231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34257E+00 :EFG002: EFG = -2.79681 *10**21 V / m**2 V20 TOT/SRF= -2.42211 -0.01756 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39841 0.00000 0.00000 1.39841 0.00000 0.00000 0.00000 1.39841 0.00000 0.00000 1.39841 0.00000 0.00000 0.00000 -2.79681 0.00000 0.00000 -2.79681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61802E+00 :EFG003: EFG = 1.00980 *10**21 V / m**2 V20 TOT/SRF= 0.87451 -0.09304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50490 0.00000 0.00000 -0.50490 0.00000 0.00000 0.00000 -0.50490 0.00000 0.00000 -0.50490 0.00000 0.00000 0.00000 1.00980 0.00000 0.00000 1.00980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.69819E-01 :EFG004: EFG = 2.05535 *10**21 V / m**2 V20 TOT/SRF= 1.77999 0.00605 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02768 0.00000 0.00000 -1.02768 0.00000 0.00000 0.00000 -1.02768 0.00000 0.00000 -1.02768 0.00000 0.00000 0.00000 2.05535 0.00000 0.00000 2.05535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 498.910 0.000 0.000 498.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1008.146 0.000 0.000 1008.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3822985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3822985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3961673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3961673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6663087E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6663087E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4225685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4225685E-02 :DEN : DENSITY INTEGRALS = -19164.504741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17760 -0.22382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65678 0.17760 -0.83438 v5,v5c,v5x -0.98353 -0.22382 -0.75972 :VZERY:v0,v0c,v0x -0.75179 0.00000 -0.75179 v5,v5c,v5x -0.75179 0.00000 -0.75179 :VZERX:v0,v0c,v0x 0.33143 0.96404 -0.63262 v5,v5c,v5x 0.33143 0.96404 -0.63262 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2500 E(BOTTOM)= -3.285 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2541480 -3.2540594 -3.2499720 -3.2498836 -3.2381295 :EIG00006: -3.2372250 -1.9822300 -1.9819947 -1.9814003 -1.9813777 :EIG00011: -1.9812948 -1.9812938 -1.9812516 -1.9812486 -1.9802641 :EIG00016: -1.9802059 -1.7518020 -1.7353516 -0.8146951 -0.7209803 :EIG00021: -0.5671800 -0.5610583 -0.5365350 -0.5325232 -0.5313958 :EIG00026: -0.4405401 -0.2445653 -0.1693824 0.2358332 0.2666472 :EIG00031: 0.2850504 0.2853248 0.3058576 0.3646841 0.3660154 :EIG00036: 0.3757236 0.4108022 0.4153241 0.4392845 0.4428853 :EIG00041: 0.4704243 0.5625304 0.5891563 0.6119351 0.6176469 :EIG00046: 0.6214535 0.6597171 0.6822287 0.7490097 0.7687566 :EIG00051: 0.7762396 0.7958788 0.8133607 0.8259299 0.8283522 :EIG00056: 0.8332853 0.8369472 0.8372785 0.8415286 0.8450085 :EIG00061: 0.8469615 0.8530466 0.8547262 0.8606753 0.8622932 :EIG00066: 0.8793707 0.8883600 0.9285706 0.9505377 0.9864505 :EIG00071: 0.9886117 1.0617219 1.0682230 1.0798335 1.0986716 :EIG00076: 1.1011710 1.1056762 1.1870252 1.2418209 1.2485097 :EIG00081: 1.2619622 1.3836350 1.4040264 1.4633042 1.4692849 :EIG00086: 1.5301340 1.5470007 1.5634712 1.5920575 1.5970577 :EIG00091: 1.6677607 1.6813234 1.7409614 1.7639756 1.8654072 :EIG00096: 1.9016480 1.9094116 1.9462182 1.9486056 1.9736182 :EIG00101: 1.9863471 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398748 0.422028 2.00000000 :BAN00039: 39 0.414005 0.452229 2.00000000 :BAN00040: 40 0.417813 0.457917 2.00000000 :BAN00041: 41 0.470424 0.529029 2.00000000 :BAN00042: 42 0.507613 0.570019 2.00000000 :BAN00043: 43 0.517633 0.597166 2.00000000 :BAN00044: 44 0.521052 0.611935 1.97105138 :BAN00045: 45 0.568903 0.617647 1.92389010 :BAN00046: 46 0.570283 0.621510 1.84900483 :BAN00047: 47 0.599378 0.686336 0.15650868 :BAN00048: 48 0.601954 0.696235 0.09954501 :BAN00049: 49 0.673989 0.749010 0.00000000 :BAN00050: 50 0.674802 0.771238 0.00000000 :BAN00051: 51 0.774491 0.813729 0.00000000 :BAN00052: 52 0.791141 0.815905 0.00000000 :BAN00053: 53 0.811684 0.822864 0.00000000 Energy to separate low and high energystates: 0.16484 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60935 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.145896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3769 6.3744 0.0247 2.1003 4.2768 0.0000 1.3659 1.3538 1.1247 2.5299 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2293 6.0558 -3.2130 0.0608 -0.2237 0.0059 -0.4295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2849 0.3158 0.3213 0.4106 6.3136 0.5197 0.0186 0.4207 :VZZ001: EFG INSIDE SPHERE 1 = -0.335090 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1980 1.548610.0216 0.0117 0.5261 1.0225 0.0000 2.0044 2.0069 2.0055 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1894 0.0088 -0.4516 9.9614 -1.9812 0.0004 -1.7954 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0589 0.3789 1.5399 0.3838 0.0600 0.5078 0.0114 0.5385 :VZZ002: EFG INSIDE SPHERE 2 = -2.810988 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.420635 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4956 0.0451 0.0128 1.4821 3.0135 0.0000 0.0040 0.0136 0.0056 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 -0.7185 0.1715 -0.6056 0.0298 -0.6793 0.0089 -0.7132 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3588 4.3241 0.3372 0.0152 0.3595 0.0039 0.3493 :VZZ003: EFG INSIDE SPHERE 3 = 1.145335 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.497256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0469 0.3815 0.1622 1.6814 3.3656 0.0000 0.0463 0.0500 0.0957 0.1896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7276 4.7765 -0.5428 0.0201 -0.5822 0.0061 -0.6104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3083 0.2704 0.3528 0.3614 0.3361 0.1560 0.3933 :VZZ004: EFG INSIDE SPHERE 4 = 2.111729 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.660738621 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.153386053 Ry :2S 001: 2S -59.069431300 Ry :2PP001: 2P* -50.772640054 Ry :2P 001: 2P -49.855129731 Ry :3S 001: 3S -5.739078189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 465.600 0.000 0.000 -465.600 :1S 002: 1S -860.088593538 Ry :2S 002: 2S -108.219229492 Ry :2PP002: 2P* -96.575993039 Ry :2P 002: 2P -93.888681348 Ry :3S 002: 3S -12.975926364 Ry :3PP002: 3P* -9.064848745 Ry :3P 002: 3P -8.695784880 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.566766201 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 881.783 0.000 0.000 -881.783 :1S 004: 1S -2844.698536659 Ry :2S 004: 2S -451.682544511 Ry :2PP004: 2P* -425.896899953 Ry :2P 004: 2P -395.531531210 Ry :3S 004: 3S -95.686854390 Ry :3PP004: 3P* -84.820921177 Ry :3P 004: 3P -78.902407988 Ry :3DD004: 3D* -59.880649515 Ry :3D 004: 3D -58.614480922 Ry :4S 004: 4S -18.392180184 Ry :4PP004: 4P* -14.395348654 Ry :4P 004: 4P -13.137554154 Ry :4DD004: 4D* -6.589076127 Ry :4D 004: 4D -6.370950426 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.317816 0.000000 14883.023206 14888.341022 :RTO002: 2 39.466171 0.000000 34991.607456 35031.073627 :RTO003: 3 15.198190 0.000000 304.054595 319.252785 :RTO004: 4 321.203065 0.000000 350518.899231 350840.102296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3080425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1450259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4206353 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4947485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3099310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1489124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7824413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4223936 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4912871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015817 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0032638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0030082 :DIS : CHARGE DISTANCE ( 0.0032638 for atom 3 spin 1) 0.0026692 :BIG check (qbig,qrms,qtot) 0.109D-02 0.194D-02 0.267D-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 28.17536 DISTAN 0.0025637 :CHARG: CLM CHARGE TOTAL 7.36768 DISTAN 0.0011449 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.194D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4102 Expected 0.3506 Next 0.5733 All 0.3805 :INFO : Bounds 0.400D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 1.935 RED 0.410 PRED 0.351 NEXT 0.573 :INFO : DMIXM and Projections 0.174D+00 0.573D+00 :DIRP : |BROYD|= 0.849D-02 |PRATT|= 0.335D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.189D-01 |PRATT|= 0.902D-02 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3112752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7819683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4921330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 33.310 0.000 0.000 33.310 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.363 0.000 0.000 126.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 33.310 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 33.310000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.363000000 partial forces --------- :ITE011: 11. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59040E+00 :EFG001: EFG = -0.30139 *10**21 V / m**2 V20 TOT/SRF= -0.26101 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15070 0.00000 0.00000 0.15070 0.00000 0.00000 0.00000 0.15070 0.00000 0.00000 0.15070 0.00000 0.00000 0.00000 -0.30139 0.00000 0.00000 -0.30139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34231E+00 :EFG002: EFG = -2.82559 *10**21 V / m**2 V20 TOT/SRF= -2.44703 -0.01804 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41279 0.00000 0.00000 1.41279 0.00000 0.00000 0.00000 1.41279 0.00000 0.00000 1.41279 0.00000 0.00000 0.00000 -2.82559 0.00000 0.00000 -2.82559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61821E+00 :EFG003: EFG = 1.01497 *10**21 V / m**2 V20 TOT/SRF= 0.87899 -0.09322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50748 0.00000 0.00000 -0.50748 0.00000 0.00000 0.00000 -0.50748 0.00000 0.00000 -0.50748 0.00000 0.00000 0.00000 1.01497 0.00000 0.00000 1.01497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70242E-01 :EFG004: EFG = 2.07522 *10**21 V / m**2 V20 TOT/SRF= 1.79719 0.00609 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03761 0.00000 0.00000 -1.03761 0.00000 0.00000 0.00000 -1.03761 0.00000 0.00000 -1.03761 0.00000 0.00000 0.00000 2.07522 0.00000 0.00000 2.07522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 506.260 0.000 0.000 506.260 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 965.110 0.000 0.000 965.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3817297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3817297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3944284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3944284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6647917E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6647917E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4222482E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4222482E-02 :DEN : DENSITY INTEGRALS = -19164.521281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17762 -0.22437 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65672 0.17762 -0.83434 v5,v5c,v5x -0.98391 -0.22437 -0.75955 :VZERY:v0,v0c,v0x -0.75174 0.00000 -0.75174 v5,v5c,v5x -0.75174 0.00000 -0.75174 :VZERX:v0,v0c,v0x 0.33135 0.96403 -0.63268 v5,v5c,v5x 0.33135 0.96403 -0.63268 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2545819 -3.2544932 -3.2504036 -3.2503151 -3.2385163 :EIG00006: -3.2376113 -1.9827101 -1.9824747 -1.9818802 -1.9818576 :EIG00011: -1.9817475 -1.9817463 -1.9817041 -1.9817012 -1.9807066 :EIG00016: -1.9806483 -1.7513234 -1.7348648 -0.8146913 -0.7211129 :EIG00021: -0.5667581 -0.5606507 -0.5361034 -0.5320837 -0.5309538 :EIG00026: -0.4402580 -0.2449003 -0.1696613 0.2358207 0.2666357 :EIG00031: 0.2850357 0.2853122 0.3056540 0.3645040 0.3658307 :EIG00036: 0.3754097 0.4105209 0.4150395 0.4389303 0.4425242 :EIG00041: 0.4699240 0.5622101 0.5888870 0.6114658 0.6172884 :EIG00046: 0.6210543 0.6592645 0.6821607 0.7491706 0.7689392 :EIG00051: 0.7761048 0.7959875 0.8138653 0.8264182 0.8288506 :EIG00056: 0.8337208 0.8374588 0.8377443 0.8419430 0.8454570 :EIG00061: 0.8474619 0.8533002 0.8551508 0.8610421 0.8627677 :EIG00066: 0.8792095 0.8886925 0.9289387 0.9508093 0.9868355 :EIG00071: 0.9887629 1.0618148 1.0681621 1.0799534 1.0987409 :EIG00076: 1.1012466 1.1056899 1.1871445 1.2418060 1.2484862 :EIG00081: 1.2619610 1.3836396 1.4040192 1.4633674 1.4692518 :EIG00086: 1.5302704 1.5468739 1.5633357 1.5919184 1.5969217 :EIG00091: 1.6678518 1.6813514 1.7407128 1.7640258 1.8654145 :EIG00096: 1.9016445 1.9093812 1.9464030 1.9485907 1.9735799 :EIG00101: 1.9863754 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398385 0.421869 2.00000000 :BAN00039: 39 0.413853 0.452048 2.00000000 :BAN00040: 40 0.417467 0.457734 2.00000000 :BAN00041: 41 0.469924 0.528569 2.00000000 :BAN00042: 42 0.507240 0.569644 2.00000000 :BAN00043: 43 0.517238 0.596901 2.00000000 :BAN00044: 44 0.520699 0.611466 1.97128622 :BAN00045: 45 0.568557 0.617288 1.92424475 :BAN00046: 46 0.569844 0.621110 1.84933763 :BAN00047: 47 0.598947 0.686183 0.15593821 :BAN00048: 48 0.601540 0.696082 0.09919318 :BAN00049: 49 0.673578 0.749171 0.00000000 :BAN00050: 50 0.674397 0.771163 0.00000000 :BAN00051: 51 0.774748 0.814230 0.00000000 :BAN00052: 52 0.791409 0.816352 0.00000000 :BAN00053: 53 0.812131 0.823285 0.00000000 Energy to separate low and high energystates: 0.16483 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60895 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.148494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3772 6.3768 0.0247 2.1003 4.2769 0.0000 1.3664 1.3541 1.1250 2.5312 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2296 6.0558 -3.2134 0.0608 -0.2240 0.0059 -0.4297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3214 0.4102 6.3159 0.5193 0.0186 0.4204 :VZZ001: EFG INSIDE SPHERE 1 = -0.348707 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1981 1.548310.0216 0.0117 0.5261 1.0224 0.0000 2.0044 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1897 0.0088 -0.4503 9.9614 -1.9817 0.0004 -1.7949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0591 0.3788 1.5396 0.3835 0.0600 0.5073 0.0114 0.5381 :VZZ002: EFG INSIDE SPHERE 2 = -2.800890 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4967 0.0451 0.0128 1.4825 3.0143 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7187 0.1717 -0.6052 0.0298 -0.6788 0.0089 -0.7127 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3585 4.3252 0.3372 0.0152 0.3593 0.0038 0.3494 :VZZ003: EFG INSIDE SPHERE 3 = 1.144868 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495843 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0466 0.3808 0.1617 1.6812 3.3654 0.0000 0.0463 0.0499 0.0954 0.1893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7271 4.7761 -0.5424 0.0201 -0.5824 0.0061 -0.6105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3083 0.2706 0.3527 0.3608 0.3360 0.1556 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.121634 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.678669230 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.153829567 Ry :2S 001: 2S -59.069725051 Ry :2PP001: 2P* -50.772949306 Ry :2P 001: 2P -49.855437626 Ry :3S 001: 3S -5.739484186 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 469.597 0.000 0.000 -469.597 :1S 002: 1S -860.089545294 Ry :2S 002: 2S -108.219980565 Ry :2PP002: 2P* -96.576778054 Ry :2P 002: 2P -93.889461879 Ry :3S 002: 3S -12.976395361 Ry :3PP002: 3P* -9.065318929 Ry :3P 002: 3P -8.696252060 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.566497232 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 838.275 0.000 0.000 -838.275 :1S 004: 1S -2844.697474825 Ry :2S 004: 2S -451.681610603 Ry :2PP004: 2P* -425.895936403 Ry :2P 004: 2P -395.530577916 Ry :3S 004: 3S -95.686157722 Ry :3PP004: 3P* -84.820213388 Ry :3P 004: 3P -78.901710379 Ry :3DD004: 3D* -59.879922335 Ry :3D 004: 3D -58.613757647 Ry :4S 004: 4S -18.391613379 Ry :4PP004: 4P* -14.394782499 Ry :4P 004: 4P -13.136990887 Ry :4DD004: 4D* -6.588515197 Ry :4D 004: 4D -6.370390333 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.320462 0.000000 14883.022401 14888.342864 :RTO002: 2 39.472461 0.000000 34991.616351 35031.088811 :RTO003: 3 15.199757 0.000000 304.052196 319.251953 :RTO004: 4 321.183947 0.000000 350518.870127 350840.054073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3034836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1476231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7813125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4933347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3112752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7819683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4921330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012577 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012286 :DIS : CHARGE DISTANCE ( 0.0017383 for atom 1 spin 1) 0.0012874 :BIG check (qbig,qrms,qtot) 0.579D-03 0.933D-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 28.17404 DISTAN 0.0014135 :CHARG: CLM CHARGE TOTAL 7.36769 DISTAN 0.0006620 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.194D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.5649 Expected 0.5733 Next 0.5047 All 0.5746 :INFO : Bounds 0.304D+00 0.200D+00 0.198D+00 0.198D+00 :DIRM : MEMORY 8/8 RESCALE 1.941 RED 0.565 PRED 0.573 NEXT 0.505 :INFO : DMIXM and Projections 0.198D+00 0.505D+00 :DIRP : |BROYD|= 0.765D-02 |PRATT|= 0.211D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.589D-02 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3112574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1483381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7816011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217083 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4927238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 36.663 0.000 0.000 36.663 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.835 0.000 0.000 126.835 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 36.663 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.835 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 36.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.835000000 partial forces --------- :ITE012: 12. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59057E+00 :EFG001: EFG = -0.34735 *10**21 V / m**2 V20 TOT/SRF= -0.30081 -0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17367 0.00000 0.00000 0.17367 0.00000 0.00000 0.00000 0.17367 0.00000 0.00000 0.17367 0.00000 0.00000 0.00000 -0.34735 0.00000 0.00000 -0.34735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34232E+00 :EFG002: EFG = -2.84164 *10**21 V / m**2 V20 TOT/SRF= -2.46093 -0.01832 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.42082 0.00000 0.00000 1.42082 0.00000 0.00000 0.00000 1.42082 0.00000 0.00000 1.42082 0.00000 0.00000 0.00000 -2.84164 0.00000 0.00000 -2.84164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61810E+00 :EFG003: EFG = 1.01793 *10**21 V / m**2 V20 TOT/SRF= 0.88155 -0.09329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50897 0.00000 0.00000 -0.50897 0.00000 0.00000 0.00000 -0.50897 0.00000 0.00000 -0.50897 0.00000 0.00000 0.00000 1.01793 0.00000 0.00000 1.01793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70275E-01 :EFG004: EFG = 2.10553 *10**21 V / m**2 V20 TOT/SRF= 1.82344 0.00594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.05276 0.00000 0.00000 -1.05276 0.00000 0.00000 0.00000 -1.05276 0.00000 0.00000 -1.05276 0.00000 0.00000 0.00000 2.10553 0.00000 0.00000 2.10553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 492.106 0.000 0.000 492.106 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 927.458 0.000 0.000 927.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6634229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6634229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4220046E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4220046E-02 :DEN : DENSITY INTEGRALS = -19164.528891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17747 -0.22415 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65681 0.17747 -0.83428 v5,v5c,v5x -0.98363 -0.22415 -0.75948 :VZERY:v0,v0c,v0x -0.75168 0.00000 -0.75168 v5,v5c,v5x -0.75168 0.00000 -0.75168 :VZERX:v0,v0c,v0x 0.33129 0.96401 -0.63272 v5,v5c,v5x 0.33129 0.96401 -0.63272 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2549699 -3.2548813 -3.2507938 -3.2507054 -3.2387672 :EIG00006: -3.2378626 -1.9829164 -1.9826811 -1.9820864 -1.9820639 :EIG00011: -1.9819377 -1.9819365 -1.9818943 -1.9818914 -1.9808908 :EIG00016: -1.9808326 -1.7512081 -1.7347464 -0.8147277 -0.7211673 :EIG00021: -0.5666943 -0.5605907 -0.5359932 -0.5320127 -0.5308842 :EIG00026: -0.4401610 -0.2448754 -0.1696865 0.2357872 0.2665843 :EIG00031: 0.2849907 0.2852674 0.3056213 0.3644477 0.3657742 :EIG00036: 0.3753517 0.4104514 0.4149692 0.4389034 0.4424933 :EIG00041: 0.4697165 0.5620739 0.5887362 0.6111675 0.6171326 :EIG00046: 0.6208751 0.6589479 0.6821277 0.7491905 0.7689619 :EIG00051: 0.7759917 0.7959881 0.8140407 0.8265919 0.8290268 :EIG00056: 0.8338959 0.8376417 0.8379220 0.8421073 0.8456350 :EIG00061: 0.8476642 0.8534268 0.8553222 0.8611752 0.8629437 :EIG00066: 0.8791418 0.8887247 0.9290869 0.9508605 0.9868793 :EIG00071: 0.9888618 1.0618231 1.0681962 1.0800141 1.0987969 :EIG00076: 1.1013011 1.1057374 1.1871963 1.2418192 1.2484929 :EIG00081: 1.2619845 1.3836958 1.4040110 1.4633800 1.4692636 :EIG00086: 1.5303202 1.5468450 1.5633539 1.5919635 1.5969483 :EIG00091: 1.6678719 1.6813747 1.7408045 1.7640511 1.8654841 :EIG00096: 1.9016794 1.9094315 1.9464499 1.9486154 1.9735627 :EIG00101: 1.9863993 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398304 0.421825 2.00000000 :BAN00039: 39 0.413804 0.452033 2.00000000 :BAN00040: 40 0.417385 0.457718 2.00000000 :BAN00041: 41 0.469717 0.528368 2.00000000 :BAN00042: 42 0.507132 0.569485 2.00000000 :BAN00043: 43 0.517077 0.596755 2.00000000 :BAN00044: 44 0.520550 0.611167 1.97160421 :BAN00045: 45 0.568384 0.617133 1.92461497 :BAN00046: 46 0.569644 0.620933 1.84919467 :BAN00047: 47 0.598733 0.686063 0.15561179 :BAN00048: 48 0.601331 0.696002 0.09897436 :BAN00049: 49 0.673324 0.749190 0.00000000 :BAN00050: 50 0.674150 0.771067 0.00000000 :BAN00051: 51 0.774797 0.814407 0.00000000 :BAN00052: 52 0.791484 0.816513 0.00000000 :BAN00053: 53 0.812286 0.823430 0.00000000 Energy to separate low and high energystates: 0.16480 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60874 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.150434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3769 6.3789 0.0247 2.1003 4.2768 0.0000 1.3667 1.3548 1.1257 2.5317 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2296 6.0558 -3.2137 0.0608 -0.2240 0.0059 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3212 0.4102 6.3180 0.5192 0.0186 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.310805 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.781753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1981 1.548110.0216 0.0117 0.5259 1.0223 0.0000 2.0044 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1897 0.0088 -0.4509 9.9614 -1.9818 0.0004 -1.7945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3788 1.5393 0.3834 0.0600 0.5071 0.0114 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.796564 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0144 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7187 0.1718 -0.6050 0.0299 -0.6786 0.0089 -0.7126 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3584 4.3252 0.3371 0.0152 0.3592 0.0038 0.3493 :VZZ003: EFG INSIDE SPHERE 3 = 1.145715 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495403 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1616 1.6812 3.3654 0.0000 0.0462 0.0498 0.0954 0.1893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7270 4.7760 -0.5423 0.0201 -0.5823 0.0061 -0.6105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3082 0.2706 0.3526 0.3608 0.3359 0.1553 0.3929 :VZZ004: EFG INSIDE SPHERE 4 = 2.117508 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.688698340 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155285731 Ry :2S 001: 2S -59.070768048 Ry :2PP001: 2P* -50.774052834 Ry :2P 001: 2P -49.856535621 Ry :3S 001: 3S -5.739854229 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 461.336 0.000 0.000 -461.336 :1S 002: 1S -860.090226658 Ry :2S 002: 2S -108.220481753 Ry :2PP002: 2P* -96.577310846 Ry :2P 002: 2P -93.889990497 Ry :3S 002: 3S -12.976599394 Ry :3PP002: 3P* -9.065523632 Ry :3P 002: 3P -8.696453142 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565668018 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 800.153 0.000 0.000 -800.153 :1S 004: 1S -2844.696378693 Ry :2S 004: 2S -451.680678455 Ry :2PP004: 2P* -425.894966529 Ry :2P 004: 2P -395.529621170 Ry :3S 004: 3S -95.685549389 Ry :3PP004: 3P* -84.819589331 Ry :3P 004: 3P -78.901101882 Ry :3DD004: 3D* -59.879270637 Ry :3D 004: 3D -58.613111615 Ry :4S 004: 4S -18.391284418 Ry :4PP004: 4P* -14.394460102 Ry :4P 004: 4P -13.136679889 Ry :4DD004: 4D* -6.588221573 Ry :4D 004: 4D -6.370100194 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319564 0.000000 14883.038222 14888.357786 :RTO002: 2 39.473928 0.000000 34991.625417 35031.099345 :RTO003: 3 15.198927 0.000000 304.049724 319.248651 :RTO004: 4 321.172184 0.000000 350518.821187 350839.993371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3010616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1495635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7809960 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218496 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3112574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1483381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7816011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217083 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4927238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004424 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003928 :DIS : CHARGE DISTANCE ( 0.0012613 for atom 1 spin 1) 0.0006922 :BIG check (qbig,qrms,qtot) 0.420D-03 0.547D-03 0.692D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.17121 DISTAN 0.0004669 :CHARG: CLM CHARGE TOTAL 7.36769 DISTAN 0.0003392 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.203D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.4311 Expected 0.5047 Next 0.3282 All 0.4913 :INFO : Bounds 0.396D+00 0.200D+00 0.305D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.028 RED 0.431 PRED 0.505 NEXT 0.328 :INFO : DMIXM and Projections 0.200D+00 0.328D+00 :DIRP : |BROYD|= 0.208D-02 |PRATT|= 0.733D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.419D-02 |PRATT|= 0.294D-02 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3109973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217622 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033839 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 30.770 0.000 0.000 30.770 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.305 0.000 0.000 127.305 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 30.770 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.305 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 30.770000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.305000000 partial forces --------- :ITE013: 13. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59054E+00 :EFG001: EFG = -0.34279 *10**21 V / m**2 V20 TOT/SRF= -0.29686 -0.02196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17139 0.00000 0.00000 0.17139 0.00000 0.00000 0.00000 0.17139 0.00000 0.00000 0.17139 0.00000 0.00000 0.00000 -0.34279 0.00000 0.00000 -0.34279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34226E+00 :EFG002: EFG = -2.84061 *10**21 V / m**2 V20 TOT/SRF= -2.46004 -0.01838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.42030 0.00000 0.00000 1.42030 0.00000 0.00000 0.00000 1.42030 0.00000 0.00000 1.42030 0.00000 0.00000 0.00000 -2.84061 0.00000 0.00000 -2.84061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61816E+00 :EFG003: EFG = 1.01855 *10**21 V / m**2 V20 TOT/SRF= 0.88209 -0.09330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50928 0.00000 0.00000 -0.50928 0.00000 0.00000 0.00000 -0.50928 0.00000 0.00000 -0.50928 0.00000 0.00000 0.00000 1.01855 0.00000 0.00000 1.01855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70320E-01 :EFG004: EFG = 2.11142 *10**21 V / m**2 V20 TOT/SRF= 1.82854 0.00594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.05571 0.00000 0.00000 -1.05571 0.00000 0.00000 0.00000 -1.05571 0.00000 0.00000 -1.05571 0.00000 0.00000 0.00000 2.11142 0.00000 0.00000 2.11142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 491.184 0.000 0.000 491.184 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 923.723 0.000 0.000 923.723 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3810954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3810954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3925646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3925646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6629935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6629935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4219405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4219405E-02 :DEN : DENSITY INTEGRALS = -19164.540670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17751 -0.22407 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65677 0.17751 -0.83428 v5,v5c,v5x -0.98352 -0.22407 -0.75945 :VZERY:v0,v0c,v0x -0.75166 0.00000 -0.75166 v5,v5c,v5x -0.75166 0.00000 -0.75166 :VZERX:v0,v0c,v0x 0.33127 0.96400 -0.63273 v5,v5c,v5x 0.33127 0.96400 -0.63273 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2547603 -3.2546717 -3.2505833 -3.2504949 -3.2385765 :EIG00006: -3.2376717 -1.9829770 -1.9827417 -1.9821472 -1.9821246 :EIG00011: -1.9819963 -1.9819951 -1.9819529 -1.9819500 -1.9809488 :EIG00016: -1.9808906 -1.7511710 -1.7347100 -0.8146947 -0.7211324 :EIG00021: -0.5666589 -0.5605552 -0.5359609 -0.5319787 -0.5308499 :EIG00026: -0.4401296 -0.2449183 -0.1697388 0.2358152 0.2666161 :EIG00031: 0.2850220 0.2852991 0.3056210 0.3644752 0.3658016 :EIG00036: 0.3753947 0.4104933 0.4150109 0.4388970 0.4424874 :EIG00041: 0.4698509 0.5621819 0.5888384 0.6113421 0.6172475 :EIG00046: 0.6210068 0.6591268 0.6821457 0.7492264 0.7690102 :EIG00051: 0.7760501 0.7960301 0.8140785 0.8266222 0.8290582 :EIG00056: 0.8339207 0.8376678 0.8379488 0.8421326 0.8456687 :EIG00061: 0.8476942 0.8534475 0.8553513 0.8612031 0.8629778 :EIG00066: 0.8792124 0.8887536 0.9291227 0.9508888 0.9869100 :EIG00071: 0.9888773 1.0618370 1.0682109 1.0800315 1.0988106 :EIG00076: 1.1013207 1.1057559 1.1872301 1.2418236 1.2484953 :EIG00081: 1.2619969 1.3837164 1.4040146 1.4633927 1.4692721 :EIG00086: 1.5303343 1.5468528 1.5633346 1.5919825 1.5969608 :EIG00091: 1.6678975 1.6813881 1.7408109 1.7640687 1.8654936 :EIG00096: 1.9016892 1.9094378 1.9464757 1.9486218 1.9735688 :EIG00101: 1.9864230 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398344 0.421847 2.00000000 :BAN00039: 39 0.413813 0.452020 2.00000000 :BAN00040: 40 0.417417 0.457705 2.00000000 :BAN00041: 41 0.469851 0.528503 2.00000000 :BAN00042: 42 0.507227 0.569609 2.00000000 :BAN00043: 43 0.517198 0.596846 2.00000000 :BAN00044: 44 0.520660 0.611342 1.97148810 :BAN00045: 45 0.568505 0.617248 1.92448277 :BAN00046: 46 0.569786 0.621064 1.84914839 :BAN00047: 47 0.598888 0.686134 0.15583751 :BAN00048: 48 0.601481 0.696054 0.09904324 :BAN00049: 49 0.673484 0.749226 0.00000000 :BAN00050: 50 0.674307 0.771124 0.00000000 :BAN00051: 51 0.774841 0.814442 0.00000000 :BAN00052: 52 0.791523 0.816549 0.00000000 :BAN00053: 53 0.812316 0.823467 0.00000000 Energy to separate low and high energystates: 0.16482 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60888 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.148922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3769 6.3774 0.0247 2.1003 4.2768 0.0000 1.3663 1.3546 1.1255 2.5310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0608 -0.2241 0.0059 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3212 0.4102 6.3165 0.5193 0.0186 0.4204 :VZZ001: EFG INSIDE SPHERE 1 = -0.310594 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548710.0216 0.0117 0.5261 1.0225 0.0000 2.0044 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4510 9.9614 -1.9819 0.0004 -1.7946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3788 1.5398 0.3834 0.0600 0.5073 0.0114 0.5380 :VZZ002: EFG INSIDE SPHERE 2 = -2.799514 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421896 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4970 0.0451 0.0128 1.4826 3.0144 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7187 0.1718 -0.6050 0.0298 -0.6787 0.0089 -0.7126 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3585 4.3252 0.3372 0.0152 0.3593 0.0038 0.3494 :VZZ003: EFG INSIDE SPHERE 3 = 1.146113 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495468 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1616 1.6812 3.3654 0.0000 0.0462 0.0498 0.0954 0.1893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7760 -0.5423 0.0201 -0.5823 0.0061 -0.6105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3929 :VZZ004: EFG INSIDE SPHERE 4 = 2.117794 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.684947826 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.154984436 Ry :2S 001: 2S -59.070444153 Ry :2PP001: 2P* -50.773729594 Ry :2P 001: 2P -49.856212354 Ry :3S 001: 3S -5.739639471 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 460.820 0.000 0.000 -460.820 :1S 002: 1S -860.090244482 Ry :2S 002: 2S -108.220502593 Ry :2PP002: 2P* -96.577330610 Ry :2P 002: 2P -93.890010407 Ry :3S 002: 3S -12.976656050 Ry :3PP002: 3P* -9.065581005 Ry :3P 002: 3P -8.696511458 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565574250 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 796.157 0.000 0.000 -796.157 :1S 004: 1S -2844.696371057 Ry :2S 004: 2S -451.680663452 Ry :2PP004: 2P* -425.894952196 Ry :2P 004: 2P -395.529606529 Ry :3S 004: 3S -95.685532912 Ry :3PP004: 3P* -84.819572967 Ry :3P 004: 3P -78.901085367 Ry :3DD004: 3D* -59.879254062 Ry :3D 004: 3D -58.613095007 Ry :4S 004: 4S -18.391261738 Ry :4PP004: 4P* -14.394437037 Ry :4P 004: 4P -13.136656358 Ry :4DD004: 4D* -6.588196522 Ry :4D 004: 4D -6.370074939 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319460 0.000000 14883.035982 14888.355443 :RTO002: 2 39.475342 0.000000 34991.624262 35031.099604 :RTO003: 3 15.198936 0.000000 304.049489 319.248425 :RTO004: 4 321.172183 0.000000 350518.822398 350839.994581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3027427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1480507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218968 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3109973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217622 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002362 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002323 :DIS : CHARGE DISTANCE ( 0.0005377 for atom 1 spin 1) 0.0002724 :BIG check (qbig,qrms,qtot) 0.179D-03 0.225D-03 0.272D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.17126 DISTAN 0.0002916 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0001606 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.220D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.5541 Expected 0.3282 Next 0.3819 All 0.4859 :INFO : Bounds 0.400D+00 0.200D+00 0.262D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.199 RED 0.554 PRED 0.328 NEXT 0.382 :INFO : DMIXM and Projections 0.200D+00 0.382D+00 :DIRP : |BROYD|= 0.142D-02 |PRATT|= 0.497D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.144D-02 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3108940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 30.364 0.000 0.000 30.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.566 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 30.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 30.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.566000000 partial forces --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59052E+00 :EFG001: EFG = -0.34463 *10**21 V / m**2 V20 TOT/SRF= -0.29846 -0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17232 0.00000 0.00000 0.17232 0.00000 0.00000 0.00000 0.17232 0.00000 0.00000 0.17232 0.00000 0.00000 0.00000 -0.34463 0.00000 0.00000 -0.34463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34223E+00 :EFG002: EFG = -2.83484 *10**21 V / m**2 V20 TOT/SRF= -2.45505 -0.01839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41742 0.00000 0.00000 1.41742 0.00000 0.00000 0.00000 1.41742 0.00000 0.00000 1.41742 0.00000 0.00000 0.00000 -2.83484 0.00000 0.00000 -2.83484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61821E+00 :EFG003: EFG = 1.01806 *10**21 V / m**2 V20 TOT/SRF= 0.88167 -0.09328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50903 0.00000 0.00000 -0.50903 0.00000 0.00000 0.00000 -0.50903 0.00000 0.00000 -0.50903 0.00000 0.00000 0.00000 1.01806 0.00000 0.00000 1.01806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70349E-01 :EFG004: EFG = 2.11655 *10**21 V / m**2 V20 TOT/SRF= 1.83299 0.00594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.05827 0.00000 0.00000 -1.05827 0.00000 0.00000 0.00000 -1.05827 0.00000 0.00000 -1.05827 0.00000 0.00000 0.00000 2.11655 0.00000 0.00000 2.11655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.509 0.000 0.000 489.509 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.331 0.000 0.000 923.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3925803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3925803E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6628744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6628744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4219093E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4219093E-02 :DEN : DENSITY INTEGRALS = -19164.544102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17756 -0.22410 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65672 0.17756 -0.83428 v5,v5c,v5x -0.98355 -0.22410 -0.75945 :VZERY:v0,v0c,v0x -0.75166 0.00000 -0.75166 v5,v5c,v5x -0.75166 0.00000 -0.75166 :VZERX:v0,v0c,v0x 0.33126 0.96400 -0.63274 v5,v5c,v5x 0.33126 0.96400 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548488 -3.2547602 -3.2506721 -3.2505837 -3.2386645 :EIG00006: -3.2377598 -1.9829529 -1.9827175 -1.9821230 -1.9821005 :EIG00011: -1.9819740 -1.9819728 -1.9819305 -1.9819276 -1.9809269 :EIG00016: -1.9808687 -1.7511378 -1.7346773 -0.8146637 -0.7210998 :EIG00021: -0.5666282 -0.5605243 -0.5359351 -0.5319491 -0.5308200 :EIG00026: -0.4401038 -0.2449324 -0.1697557 0.2358340 0.2666445 :EIG00031: 0.2850520 0.2853294 0.3055995 0.3644763 0.3658007 :EIG00036: 0.3753677 0.4104800 0.4149967 0.4388728 0.4424614 :EIG00041: 0.4697884 0.5621227 0.5887815 0.6112670 0.6171885 :EIG00046: 0.6209418 0.6590500 0.6821329 0.7492241 0.7690087 :EIG00051: 0.7760151 0.7960239 0.8141252 0.8266638 0.8291008 :EIG00056: 0.8339556 0.8377075 0.8379869 0.8421660 0.8457040 :EIG00061: 0.8477355 0.8534677 0.8553874 0.8612337 0.8630181 :EIG00066: 0.8791850 0.8887742 0.9291544 0.9509081 0.9869359 :EIG00071: 0.9888907 1.0618434 1.0682065 1.0800420 1.0988173 :EIG00076: 1.1013271 1.1057587 1.1872428 1.2418209 1.2484919 :EIG00081: 1.2619992 1.3837140 1.4040087 1.4633996 1.4692666 :EIG00086: 1.5303402 1.5468368 1.5633254 1.5919701 1.5969480 :EIG00091: 1.6679112 1.6813959 1.7407998 1.7640649 1.8654951 :EIG00096: 1.9016895 1.9094348 1.9464850 1.9486204 1.9735678 :EIG00101: 1.9864282 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398306 0.421858 2.00000000 :BAN00039: 39 0.413791 0.452009 2.00000000 :BAN00040: 40 0.417381 0.457695 2.00000000 :BAN00041: 41 0.469788 0.528439 2.00000000 :BAN00042: 42 0.507174 0.569544 2.00000000 :BAN00043: 43 0.517137 0.596793 2.00000000 :BAN00044: 44 0.520603 0.611267 1.97151753 :BAN00045: 45 0.568443 0.617189 1.92451647 :BAN00046: 46 0.569719 0.620999 1.84918133 :BAN00047: 47 0.598815 0.686096 0.15575188 :BAN00048: 48 0.601409 0.696028 0.09903278 :BAN00049: 49 0.673412 0.749224 0.00000000 :BAN00050: 50 0.674236 0.771095 0.00000000 :BAN00051: 51 0.774848 0.814486 0.00000000 :BAN00052: 52 0.791535 0.816584 0.00000000 :BAN00053: 53 0.812351 0.823500 0.00000000 Energy to separate low and high energystates: 0.16483 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60881 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3769 6.3778 0.0247 2.1003 4.2768 0.0000 1.3665 1.3547 1.1256 2.5311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0608 -0.2241 0.0059 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3212 0.4102 6.3171 0.5192 0.0186 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.313677 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548510.0216 0.0117 0.5261 1.0224 0.0000 2.0044 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4511 9.9614 -1.9819 0.0004 -1.7946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3788 1.5397 0.3834 0.0600 0.5072 0.0114 0.5380 :VZZ002: EFG INSIDE SPHERE 2 = -2.799051 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0144 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7187 0.1718 -0.6050 0.0298 -0.6786 0.0089 -0.7126 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3585 4.3252 0.3372 0.0152 0.3593 0.0038 0.3494 :VZZ003: EFG INSIDE SPHERE 3 = 1.146484 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495378 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1616 1.6812 3.3654 0.0000 0.0462 0.0498 0.0954 0.1893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7760 -0.5423 0.0201 -0.5823 0.0061 -0.6105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3929 :VZZ004: EFG INSIDE SPHERE 4 = 2.117055 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999999 :SUM : SUM OF EIGENVALUES = -80.685751186 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155212378 Ry :2S 001: 2S -59.070629293 Ry :2PP001: 2P* -50.773921356 Ry :2P 001: 2P -49.856403512 Ry :3S 001: 3S -5.739731684 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.793 0.000 0.000 -459.793 :1S 002: 1S -860.090154550 Ry :2S 002: 2S -108.220434801 Ry :2PP002: 2P* -96.577259104 Ry :2P 002: 2P -93.889939396 Ry :3S 002: 3S -12.976628848 Ry :3PP002: 3P* -9.065554423 Ry :3P 002: 3P -8.696485710 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565559622 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.850 0.000 0.000 -795.850 :1S 004: 1S -2844.696295307 Ry :2S 004: 2S -451.680580696 Ry :2PP004: 2P* -425.894870413 Ry :2P 004: 2P -395.529524382 Ry :3S 004: 3S -95.685451238 Ry :3PP004: 3P* -84.819491153 Ry :3P 004: 3P -78.901003939 Ry :3DD004: 3D* -59.879171608 Ry :3D 004: 3D -58.613012646 Ry :4S 004: 4S -18.391201815 Ry :4PP004: 4P* -14.394378306 Ry :4P 004: 4P -13.136599217 Ry :4DD004: 4D* -6.588142046 Ry :4D 004: 4D -6.370020935 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319498 0.000000 14883.037934 14888.357432 :RTO002: 2 39.475276 0.000000 34991.622762 35031.098037 :RTO003: 3 15.198962 0.000000 304.049556 319.248517 :RTO004: 4 321.170779 0.000000 350518.820648 350839.991427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3021960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1485638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218629 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3108940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4217873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001461 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001194 :DIS : CHARGE DISTANCE ( 0.0001593 for atom 1 spin 1) 0.0001164 :BIG check (qbig,qrms,qtot) 0.531D-04 0.885D-04 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 28.16817 DISTAN 0.0001485 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000507 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.4238 Expected 0.3819 Next 0.6973 All 0.3487 :INFO : Bounds 0.400D+00 0.200D+00 0.143D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 2.372 RED 0.424 PRED 0.382 NEXT 0.697 :INFO : DMIXM and Projections 0.143D+00 0.697D+00 :DIRP : |BROYD|= 0.884D-03 |PRATT|= 0.196D-03 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.362D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3107377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218234 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.716 0.000 0.000 29.716 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.481 0.000 0.000 127.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.716 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.716000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.481000000 partial forces --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59052E+00 :EFG001: EFG = -0.34574 *10**21 V / m**2 V20 TOT/SRF= -0.29942 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17287 0.00000 0.00000 0.17287 0.00000 0.00000 0.00000 0.17287 0.00000 0.00000 0.17287 0.00000 0.00000 0.00000 -0.34574 0.00000 0.00000 -0.34574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34221E+00 :EFG002: EFG = -2.82962 *10**21 V / m**2 V20 TOT/SRF= -2.45052 -0.01838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41481 0.00000 0.00000 1.41481 0.00000 0.00000 0.00000 1.41481 0.00000 0.00000 1.41481 0.00000 0.00000 0.00000 -2.82962 0.00000 0.00000 -2.82962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61824E+00 :EFG003: EFG = 1.01767 *10**21 V / m**2 V20 TOT/SRF= 0.88133 -0.09326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 1.01767 0.00000 0.00000 1.01767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70359E-01 :EFG004: EFG = 2.11956 *10**21 V / m**2 V20 TOT/SRF= 1.83559 0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.05978 0.00000 0.00000 -1.05978 0.00000 0.00000 0.00000 -1.05978 0.00000 0.00000 -1.05978 0.00000 0.00000 0.00000 2.11956 0.00000 0.00000 2.11956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 488.558 0.000 0.000 488.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 924.805 0.000 0.000 924.805 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627956E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218876E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218876E-02 :DEN : DENSITY INTEGRALS = -19164.547733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22409 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98354 -0.22409 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96400 -0.63274 v5,v5c,v5x 0.33126 0.96400 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.04167 0.04167 0.10000 1 :RKM : MATRIX SIZE 1009LOs: 90 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548339 -3.2547453 -3.2506571 -3.2505687 -3.2386490 :EIG00006: -3.2377443 -1.9829458 -1.9827105 -1.9821160 -1.9820934 :EIG00011: -1.9819693 -1.9819681 -1.9819258 -1.9819229 -1.9809230 :EIG00016: -1.9808648 -1.7511278 -1.7346675 -0.8146499 -0.7210849 :EIG00021: -0.5666185 -0.5605144 -0.5359292 -0.5319403 -0.5308111 :EIG00026: -0.4400975 -0.2449373 -0.1697645 0.2358429 0.2666562 :EIG00031: 0.2850656 0.2853432 0.3055952 0.3644834 0.3658072 :EIG00036: 0.3753707 0.4104876 0.4150042 0.4388714 0.4424596 :EIG00041: 0.4698007 0.5621299 0.5887869 0.6112807 0.6171971 :EIG00046: 0.6209523 0.6590636 0.6821315 0.7492275 0.7690149 :EIG00051: 0.7760170 0.7960291 0.8141436 0.8266796 0.8291172 :EIG00056: 0.8339678 0.8377210 0.8380003 0.8421779 0.8457184 :EIG00061: 0.8477507 0.8534760 0.8554001 0.8612459 0.8630348 :EIG00066: 0.8791911 0.8887812 0.9291686 0.9509145 0.9869436 :EIG00071: 0.9888967 1.0618446 1.0682087 1.0800454 1.0988194 :EIG00076: 1.1013310 1.1057620 1.1872502 1.2418197 1.2484901 :EIG00081: 1.2620013 1.3837158 1.4040070 1.4634037 1.4692666 :EIG00086: 1.5303409 1.5468355 1.5633216 1.5919717 1.5969484 :EIG00091: 1.6679183 1.6814002 1.7408020 1.7640659 1.8654962 :EIG00096: 1.9016914 1.9094354 1.9464900 1.9486214 1.9735696 :EIG00101: 1.9864344 ******************************************************** :KPT : NUMBER OF K-POINTS: 63 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.398308 0.421865 2.00000000 :BAN00039: 39 0.413789 0.452005 2.00000000 :BAN00040: 40 0.417382 0.457691 2.00000000 :BAN00041: 41 0.469801 0.528450 2.00000000 :BAN00042: 42 0.507181 0.569554 2.00000000 :BAN00043: 43 0.517146 0.596797 2.00000000 :BAN00044: 44 0.520611 0.611281 1.97150910 :BAN00045: 45 0.568452 0.617197 1.92450593 :BAN00046: 46 0.569730 0.621010 1.84916838 :BAN00047: 47 0.598828 0.686099 0.15577664 :BAN00048: 48 0.601422 0.696031 0.09903996 :BAN00049: 49 0.673424 0.749228 0.00000000 :BAN00050: 50 0.674248 0.771098 0.00000000 :BAN00051: 51 0.774855 0.814502 0.00000000 :BAN00052: 52 0.791543 0.816598 0.00000000 :BAN00053: 53 0.812364 0.823514 0.00000000 Energy to separate low and high energystates: 0.16484 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60882 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3631 6.3769 6.3778 0.0247 2.1003 4.2768 0.0000 1.3665 1.3546 1.1256 2.5310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0608 -0.2241 0.0059 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3212 0.4102 6.3169 0.5192 0.0186 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.312570 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5261 1.0225 0.0000 2.0044 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4512 9.9614 -1.9819 0.0004 -1.7946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3788 1.5397 0.3834 0.0600 0.5072 0.0114 0.5380 :VZZ002: EFG INSIDE SPHERE 2 = -2.799969 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0144 0.0000 0.0040 0.0135 0.0056 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: 1.8573 -0.7187 0.1718 -0.6050 0.0298 -0.6786 0.0089 -0.7125 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3585 4.3252 0.3372 0.0152 0.3593 0.0038 0.3494 :VZZ003: EFG INSIDE SPHERE 3 = 1.146712 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1616 1.6812 3.3654 0.0000 0.0462 0.0498 0.0954 0.1893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7760 -0.5423 0.0201 -0.5823 0.0061 -0.6104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0473 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3929 :VZZ004: EFG INSIDE SPHERE 4 = 2.116403 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.685045059 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155222771 Ry :2S 001: 2S -59.070629957 Ry :2PP001: 2P* -50.773923410 Ry :2P 001: 2P -49.856405443 Ry :3S 001: 3S -5.739716294 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.226 0.000 0.000 -459.226 :1S 002: 1S -860.090106159 Ry :2S 002: 2S -108.220403877 Ry :2PP002: 2P* -96.577225381 Ry :2P 002: 2P -93.889906044 Ry :3S 002: 3S -12.976621478 Ry :3PP002: 3P* -9.065547258 Ry :3P 002: 3P -8.696478937 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565600772 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 797.340 0.000 0.000 -797.340 :1S 004: 1S -2844.696286745 Ry :2S 004: 2S -451.680560202 Ry :2PP004: 2P* -425.894852111 Ry :2P 004: 2P -395.529505293 Ry :3S 004: 3S -95.685419448 Ry :3PP004: 3P* -84.819459842 Ry :3P 004: 3P -78.900972353 Ry :3DD004: 3D* -59.879140819 Ry :3D 004: 3D -58.612981720 Ry :4S 004: 4S -18.391177284 Ry :4PP004: 4P* -14.394354522 Ry :4P 004: 4P -13.136576327 Ry :4DD004: 4D* -6.588120745 Ry :4D 004: 4D -6.369999898 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319420 0.000000 14883.038160 14888.357580 :RTO002: 2 39.475307 0.000000 34991.621868 35031.097174 :RTO003: 3 15.199027 0.000000 304.049721 319.248748 :RTO004: 4 321.170338 0.000000 350518.821059 350839.991396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3024017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3107377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218234 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0000886 for atom 2 spin 1) 0.0000700 :BIG check (qbig,qrms,qtot) 0.295D-04 0.501D-04 0.700D-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 28.16630 DISTAN 0.0000695 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000317 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.235D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.5526 Expected 0.6973 Next 0.3236 All 0.5846 :INFO : Bounds 0.245D+00 0.200D+00 0.309D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.352 RED 0.553 PRED 0.697 NEXT 0.324 :INFO : DMIXM and Projections 0.200D+00 0.324D+00 :DIRP : |BROYD|= 0.571D-03 |PRATT|= 0.127D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.295D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218669 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.332 0.000 0.000 29.332 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.465 0.000 0.000 127.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.332 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.465000000 partial forces --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59052E+00 :EFG001: EFG = -0.34678 *10**21 V / m**2 V20 TOT/SRF= -0.30032 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17339 0.00000 0.00000 0.17339 0.00000 0.00000 0.00000 0.17339 0.00000 0.00000 0.17339 0.00000 0.00000 0.00000 -0.34678 0.00000 0.00000 -0.34678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34222E+00 :EFG002: EFG = -2.82668 *10**21 V / m**2 V20 TOT/SRF= -2.44797 -0.01835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41334 0.00000 0.00000 1.41334 0.00000 0.00000 0.00000 1.41334 0.00000 0.00000 1.41334 0.00000 0.00000 0.00000 -2.82668 0.00000 0.00000 -2.82668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61824E+00 :EFG003: EFG = 1.01771 *10**21 V / m**2 V20 TOT/SRF= 0.88136 -0.09327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50885 0.00000 0.00000 -0.50885 0.00000 0.00000 0.00000 -0.50885 0.00000 0.00000 -0.50885 0.00000 0.00000 0.00000 1.01771 0.00000 0.00000 1.01771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70355E-01 :EFG004: EFG = 2.12110 *10**21 V / m**2 V20 TOT/SRF= 1.83693 0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06055 0.00000 0.00000 -1.06055 0.00000 0.00000 0.00000 -1.06055 0.00000 0.00000 -1.06055 0.00000 0.00000 0.00000 2.12110 0.00000 0.00000 2.12110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 488.770 0.000 0.000 488.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 927.018 0.000 0.000 927.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812077E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6626981E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6626981E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218700E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218700E-02 :DEN : DENSITY INTEGRALS = -19164.543549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22408 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98353 -0.22408 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96399 -0.63274 v5,v5c,v5x 0.33126 0.96399 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548374 -3.2548374 -3.2505879 -3.2505879 -3.2386666 :EIG00006: -3.2377453 -1.9829627 -1.9827120 -1.9821254 -1.9821111 :EIG00011: -1.9819771 -1.9819771 -1.9819247 -1.9819247 -1.9809437 :EIG00016: -1.9809011 -1.7514114 -1.7346741 -0.8142668 -0.7168349 :EIG00021: -0.5653958 -0.5653958 -0.5366616 -0.5302737 -0.5302737 :EIG00026: -0.4425204 -0.2453136 -0.1702669 0.2371218 0.2657532 :EIG00031: 0.2848184 0.2848184 0.3021755 0.3629277 0.3629277 :EIG00036: 0.3751050 0.4166789 0.4166789 0.4423067 0.4423067 :EIG00041: 0.4686177 0.5601877 0.5878108 0.6125677 0.6237618 :EIG00046: 0.6237618 0.6570183 0.6806522 0.7608023 0.7697642 :EIG00051: 0.7858828 0.7858828 0.8132390 0.8274043 0.8274043 :EIG00056: 0.8324197 0.8375955 0.8375955 0.8381607 0.8475307 :EIG00061: 0.8475307 0.8514163 0.8519809 0.8637516 0.8637516 :EIG00066: 0.8752765 0.8809970 0.9270186 0.9491813 0.9859507 :EIG00071: 0.9908760 1.0719818 1.0792788 1.0872005 1.0872005 :EIG00076: 1.0994521 1.0994521 1.1777401 1.2482442 1.2482442 :EIG00081: 1.2666561 1.3612353 1.4411791 1.4594965 1.4594965 :EIG00086: 1.5194055 1.5443508 1.5773315 1.5913808 1.5913808 :EIG00091: 1.6696909 1.6696909 1.7131902 1.7656999 1.8724510 :EIG00096: 1.9127146 1.9127146 1.9439472 1.9632825 1.9647870 :EIG00101: 1.9647870 1.9872406 ******************************************************** :KPT : NUMBER OF K-POINTS: 180 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.394857 0.425578 2.00000000 :BAN00039: 39 0.410919 0.458024 2.00000000 :BAN00040: 40 0.413911 0.458024 2.00000000 :BAN00041: 41 0.468615 0.539397 2.00000000 :BAN00042: 42 0.506845 0.569407 2.00000000 :BAN00043: 43 0.515655 0.596359 2.00000000 :BAN00044: 44 0.515655 0.612568 1.95799599 :BAN00045: 45 0.567098 0.623936 1.92999420 :BAN00046: 46 0.567098 0.623936 1.84551044 :BAN00047: 47 0.598449 0.694142 0.15852491 :BAN00048: 48 0.599123 0.699805 0.10797446 :BAN00049: 49 0.673325 0.760802 0.00000000 :BAN00050: 50 0.673325 0.778211 0.00000000 :BAN00051: 51 0.767931 0.815404 0.00000000 :BAN00052: 52 0.782484 0.817960 0.00000000 :BAN00053: 53 0.812349 0.825057 0.00000000 Energy to separate low and high energystates: 0.16310 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60879 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3771 6.3775 0.0247 2.1003 4.2768 0.0000 1.3657 1.3541 1.1253 2.5323 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0609 -0.2241 0.0060 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2849 0.3155 0.3212 0.4101 6.3167 0.5192 0.0187 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.334821 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0226 0.0000 2.0043 2.0068 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4515 9.9615 -1.9819 0.0004 -1.7955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0591 0.3788 1.5398 0.3834 0.0601 0.5073 0.0113 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.793339 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0143 0.0000 0.0041 0.0138 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: 1.8573 -0.7187 0.1717 -0.6050 0.0299 -0.6788 0.0089 -0.7131 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0054 0.3586 4.3252 0.3372 0.0152 0.3593 0.0038 0.3490 :VZZ003: EFG INSIDE SPHERE 3 = 1.149128 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495450 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8996 5.0465 0.3808 0.1615 1.6811 3.3654 0.0000 0.0462 0.0499 0.0955 0.1894 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7759 -0.5423 0.0201 -0.5820 0.0061 -0.6101 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0472 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.122203 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.685438426 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155246690 Ry :2S 001: 2S -59.070654584 Ry :2PP001: 2P* -50.773948079 Ry :2P 001: 2P -49.856430106 Ry :3S 001: 3S -5.739728100 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.378 0.000 0.000 -459.378 :1S 002: 1S -860.090130654 Ry :2S 002: 2S -108.220428368 Ry :2PP002: 2P* -96.577250369 Ry :2P 002: 2P -93.889930965 Ry :3S 002: 3S -12.976625807 Ry :3PP002: 3P* -9.065551364 Ry :3P 002: 3P -8.696482609 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565638222 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 799.341 0.000 0.000 -799.341 :1S 004: 1S -2844.696340028 Ry :2S 004: 2S -451.680601858 Ry :2PP004: 2P* -425.894895998 Ry :2P 004: 2P -395.529548377 Ry :3S 004: 3S -95.685445660 Ry :3PP004: 3P* -84.819486790 Ry :3P 004: 3P -78.900998636 Ry :3DD004: 3D* -59.879168850 Ry :3D 004: 3D -58.613009501 Ry :4S 004: 4S -18.391195493 Ry :4PP004: 4P* -14.394372721 Ry :4P 004: 4P -13.136594397 Ry :4DD004: 4D* -6.588138478 Ry :4D 004: 4D -6.370017569 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319306 0.000000 14883.038360 14888.357666 :RTO002: 2 39.474686 0.000000 34991.622384 35031.097069 :RTO003: 3 15.199056 0.000000 304.049836 319.248892 :RTO004: 4 321.170508 0.000000 350518.823106 350839.993614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3106420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218669 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0001452 for atom 1 spin 1) 0.0000629 :BIG check (qbig,qrms,qtot) 0.484D-04 0.565D-04 0.629D-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 28.16549 DISTAN 0.0003378 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000822 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.219D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 3.8934 Expected 0.3236 Next 0.1260 All 3.0819 :INFO : Bounds 0.100D+00 0.200D+00 0.794D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.192 RED 3.893 PRED 0.324 NEXT 0.126 :INFO : DMIXM and Projections 0.100D+00 0.126D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.287D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.298D-03 |PRATT|= 0.448D-03 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218630 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.392 0.000 0.000 29.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.677 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.677000000 partial forces --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59052E+00 :EFG001: EFG = -0.34677 *10**21 V / m**2 V20 TOT/SRF= -0.30032 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17339 0.00000 0.00000 0.17339 0.00000 0.00000 0.00000 0.17339 0.00000 0.00000 0.17339 0.00000 0.00000 0.00000 -0.34677 0.00000 0.00000 -0.34677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34222E+00 :EFG002: EFG = -2.82742 *10**21 V / m**2 V20 TOT/SRF= -2.44862 -0.01835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41371 0.00000 0.00000 1.41371 0.00000 0.00000 0.00000 1.41371 0.00000 0.00000 1.41371 0.00000 0.00000 0.00000 -2.82742 0.00000 0.00000 -2.82742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61824E+00 :EFG003: EFG = 1.01775 *10**21 V / m**2 V20 TOT/SRF= 0.88140 -0.09327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50887 0.00000 0.00000 -0.50887 0.00000 0.00000 0.00000 -0.50887 0.00000 0.00000 -0.50887 0.00000 0.00000 0.00000 1.01775 0.00000 0.00000 1.01775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70356E-01 :EFG004: EFG = 2.12069 *10**21 V / m**2 V20 TOT/SRF= 1.83657 0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06034 0.00000 0.00000 -1.06034 0.00000 0.00000 0.00000 -1.06034 0.00000 0.00000 -1.06034 0.00000 0.00000 0.00000 2.12069 0.00000 0.00000 2.12069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 488.788 0.000 0.000 488.788 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 926.772 0.000 0.000 926.772 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3811999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627123E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218732E-02 :DEN : DENSITY INTEGRALS = -19164.544434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22408 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98353 -0.22408 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96400 -0.63274 v5,v5c,v5x 0.33126 0.96400 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548351 -3.2548351 -3.2505855 -3.2505855 -3.2386639 :EIG00006: -3.2377426 -1.9829624 -1.9827116 -1.9821251 -1.9821108 :EIG00011: -1.9819764 -1.9819764 -1.9819240 -1.9819240 -1.9809429 :EIG00016: -1.9809003 -1.7514091 -1.7346717 -0.8142666 -0.7168352 :EIG00021: -0.5653938 -0.5653938 -0.5366596 -0.5302717 -0.5302717 :EIG00026: -0.4425188 -0.2453137 -0.1702671 0.2371218 0.2657532 :EIG00031: 0.2848186 0.2848186 0.3021757 0.3629280 0.3629280 :EIG00036: 0.3751056 0.4166794 0.4166794 0.4423069 0.4423069 :EIG00041: 0.4686189 0.5601892 0.5878124 0.6125694 0.6237634 :EIG00046: 0.6237634 0.6570202 0.6806526 0.7608038 0.7697660 :EIG00051: 0.7858842 0.7858842 0.8132421 0.8274074 0.8274074 :EIG00056: 0.8324212 0.8375984 0.8375984 0.8381639 0.8475340 :EIG00061: 0.8475340 0.8514177 0.8519838 0.8637549 0.8637549 :EIG00066: 0.8752778 0.8809981 0.9270214 0.9491826 0.9859524 :EIG00071: 0.9908777 1.0719819 1.0792794 1.0872013 1.0872013 :EIG00076: 1.0994534 1.0994534 1.1777401 1.2482449 1.2482449 :EIG00081: 1.2666570 1.3612355 1.4411793 1.4594967 1.4594967 :EIG00086: 1.5194060 1.5443515 1.5773317 1.5913813 1.5913813 :EIG00091: 1.6696907 1.6696907 1.7131905 1.7657002 1.8724518 :EIG00096: 1.9127149 1.9127149 1.9439471 1.9632827 1.9647872 :EIG00101: 1.9647872 1.9872413 ******************************************************** :KPT : NUMBER OF K-POINTS: 180 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.394858 0.425578 2.00000000 :BAN00039: 39 0.410920 0.458024 2.00000000 :BAN00040: 40 0.413912 0.458024 2.00000000 :BAN00041: 41 0.468616 0.539399 2.00000000 :BAN00042: 42 0.506846 0.569409 2.00000000 :BAN00043: 43 0.515656 0.596360 2.00000000 :BAN00044: 44 0.515656 0.612569 1.95799559 :BAN00045: 45 0.567100 0.623938 1.92999488 :BAN00046: 46 0.567100 0.623938 1.84550925 :BAN00047: 47 0.598451 0.694143 0.15852651 :BAN00048: 48 0.599125 0.699806 0.10797377 :BAN00049: 49 0.673327 0.760804 0.00000000 :BAN00050: 50 0.673327 0.778213 0.00000000 :BAN00051: 51 0.767932 0.815407 0.00000000 :BAN00052: 52 0.782485 0.817963 0.00000000 :BAN00053: 53 0.812352 0.825059 0.00000000 Energy to separate low and high energystates: 0.16310 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60879 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3771 6.3774 0.0247 2.1003 4.2768 0.0000 1.3657 1.3541 1.1253 2.5322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0609 -0.2241 0.0060 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2849 0.3155 0.3212 0.4101 6.3167 0.5192 0.0187 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.334596 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0226 0.0000 2.0043 2.0068 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4515 9.9615 -1.9819 0.0004 -1.7955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0591 0.3788 1.5398 0.3834 0.0601 0.5073 0.0113 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.793345 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0143 0.0000 0.0041 0.0138 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: 1.8573 -0.7187 0.1717 -0.6050 0.0299 -0.6788 0.0089 -0.7131 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0054 0.3586 4.3252 0.3372 0.0152 0.3593 0.0038 0.3490 :VZZ003: EFG INSIDE SPHERE 3 = 1.149119 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495446 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8996 5.0465 0.3808 0.1615 1.6811 3.3654 0.0000 0.0462 0.0499 0.0955 0.1894 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7759 -0.5423 0.0201 -0.5820 0.0061 -0.6101 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0472 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.122163 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000001 :SUM : SUM OF EIGENVALUES = -80.685343050 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155236902 Ry :2S 001: 2S -59.070647025 Ry :2PP001: 2P* -50.773940190 Ry :2P 001: 2P -49.856422247 Ry :3S 001: 3S -5.739725477 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.386 0.000 0.000 -459.386 :1S 002: 1S -860.090127288 Ry :2S 002: 2S -108.220424735 Ry :2PP002: 2P* -96.577246692 Ry :2P 002: 2P -93.889927294 Ry :3S 002: 3S -12.976625223 Ry :3PP002: 3P* -9.065550794 Ry :3P 002: 3P -8.696482099 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565638306 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 799.125 0.000 0.000 -799.125 :1S 004: 1S -2844.696329944 Ry :2S 004: 2S -451.680593788 Ry :2PP004: 2P* -425.894887549 Ry :2P 004: 2P -395.529540064 Ry :3S 004: 3S -95.685440025 Ry :3PP004: 3P* -84.819481037 Ry :3P 004: 3P -78.900992988 Ry :3DD004: 3D* -59.879162940 Ry :3D 004: 3D -58.613003629 Ry :4S 004: 4S -18.391191141 Ry :4PP004: 4P* -14.394368380 Ry :4P 004: 4P -13.136590085 Ry :4DD004: 4D* -6.588134274 Ry :4D 004: 4D -6.370013380 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319311 0.000000 14883.038270 14888.357581 :RTO002: 2 39.474714 0.000000 34991.622319 35031.097034 :RTO003: 3 15.199061 0.000000 304.049828 319.248889 :RTO004: 4 321.170398 0.000000 350518.822773 350839.993171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218556 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3106523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218630 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000578 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0001571 for atom 1 spin 1) 0.0000676 :BIG check (qbig,qrms,qtot) 0.524D-04 0.613D-04 0.676D-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 28.16600 DISTAN 0.0003236 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000835 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.209D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9873 Expected 0.1260 Next 0.1101 All 0.9939 :INFO : Bounds 0.101D+00 0.200D+00 0.909D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.086 RED 0.987 PRED 0.126 NEXT 0.110 :INFO : DMIXM and Projections 0.101D+00 0.110D+00 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.263D-03 ANGLE= 112.3 DEGREES :DIRB : |BROYD|= 0.636D-03 |PRATT|= 0.440D-03 ANGLE= 105.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3107046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814705 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218393 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.402 0.000 0.000 29.402 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.647 0.000 0.000 127.647 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.402 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.647 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.402000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.647000000 partial forces --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59052E+00 :EFG001: EFG = -0.34590 *10**21 V / m**2 V20 TOT/SRF= -0.29956 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17295 0.00000 0.00000 0.17295 0.00000 0.00000 0.00000 0.17295 0.00000 0.00000 0.17295 0.00000 0.00000 0.00000 -0.34590 0.00000 0.00000 -0.34590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34222E+00 :EFG002: EFG = -2.82692 *10**21 V / m**2 V20 TOT/SRF= -2.44818 -0.01836 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41346 0.00000 0.00000 1.41346 0.00000 0.00000 0.00000 1.41346 0.00000 0.00000 1.41346 0.00000 0.00000 0.00000 -2.82692 0.00000 0.00000 -2.82692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.61823E+00 :EFG003: EFG = 1.01759 *10**21 V / m**2 V20 TOT/SRF= 0.88126 -0.09328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50879 0.00000 0.00000 -0.50879 0.00000 0.00000 0.00000 -0.50879 0.00000 0.00000 -0.50879 0.00000 0.00000 0.00000 1.01759 0.00000 0.00000 1.01759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70353E-01 :EFG004: EFG = 2.12055 *10**21 V / m**2 V20 TOT/SRF= 1.83645 0.00594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06028 0.00000 0.00000 -1.06028 0.00000 0.00000 0.00000 -1.06028 0.00000 0.00000 -1.06028 0.00000 0.00000 0.00000 2.12055 0.00000 0.00000 2.12055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 488.883 0.000 0.000 488.883 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 926.616 0.000 0.000 926.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3926997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627472E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218765E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218765E-02 :DEN : DENSITY INTEGRALS = -19164.542628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17758 -0.22408 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65670 0.17758 -0.83428 v5,v5c,v5x -0.98353 -0.22408 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33125 0.96399 -0.63274 v5,v5c,v5x 0.33125 0.96399 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548317 -3.2548317 -3.2505821 -3.2505821 -3.2386649 :EIG00006: -3.2377436 -1.9829607 -1.9827100 -1.9821235 -1.9821091 :EIG00011: -1.9819749 -1.9819749 -1.9819224 -1.9819224 -1.9809414 :EIG00016: -1.9808988 -1.7514172 -1.7346797 -0.8142752 -0.7168447 :EIG00021: -0.5654014 -0.5654014 -0.5366658 -0.5302791 -0.5302791 :EIG00026: -0.4425254 -0.2453130 -0.1702656 0.2371158 0.2657454 :EIG00031: 0.2848102 0.2848102 0.3021773 0.3629236 0.3629236 :EIG00036: 0.3751064 0.4166759 0.4166759 0.4423077 0.4423077 :EIG00041: 0.4686219 0.5601893 0.5878127 0.6125729 0.6237642 :EIG00046: 0.6237642 0.6570238 0.6806517 0.7607992 0.7697592 :EIG00051: 0.7858841 0.7858841 0.8132299 0.8273958 0.8273958 :EIG00056: 0.8324152 0.8375880 0.8375880 0.8381532 0.8475227 :EIG00061: 0.8475227 0.8514124 0.8519739 0.8637433 0.8637433 :EIG00066: 0.8752781 0.8809926 0.9270113 0.9491770 0.9859458 :EIG00071: 0.9908710 1.0719790 1.0792775 1.0871988 1.0871988 :EIG00076: 1.0994488 1.0994488 1.1777356 1.2482429 1.2482429 :EIG00081: 1.2666530 1.3612340 1.4411803 1.4594940 1.4594940 :EIG00086: 1.5194025 1.5443521 1.5773321 1.5913803 1.5913803 :EIG00091: 1.6696865 1.6696865 1.7131895 1.7656990 1.8724489 :EIG00096: 1.9127135 1.9127135 1.9439442 1.9632799 1.9647848 :EIG00101: 1.9647848 1.9872353 ******************************************************** :KPT : NUMBER OF K-POINTS: 180 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.394858 0.425578 2.00000000 :BAN00039: 39 0.410918 0.458024 2.00000000 :BAN00040: 40 0.413911 0.458024 2.00000000 :BAN00041: 41 0.468619 0.539401 2.00000000 :BAN00042: 42 0.506847 0.569409 2.00000000 :BAN00043: 43 0.515658 0.596361 2.00000000 :BAN00044: 44 0.515658 0.612573 1.95798632 :BAN00045: 45 0.567101 0.623939 1.92999047 :BAN00046: 46 0.567101 0.623939 1.84551287 :BAN00047: 47 0.598452 0.694143 0.15852898 :BAN00048: 48 0.599126 0.699806 0.10798137 :BAN00049: 49 0.673328 0.760799 0.00000000 :BAN00050: 50 0.673328 0.778206 0.00000000 :BAN00051: 51 0.767932 0.815396 0.00000000 :BAN00052: 52 0.782485 0.817953 0.00000000 :BAN00053: 53 0.812342 0.825053 0.00000000 Energy to separate low and high energystates: 0.16310 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60879 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3771 6.3774 0.0247 2.1003 4.2768 0.0000 1.3657 1.3541 1.1253 2.5323 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.2297 6.0558 -3.2136 0.0609 -0.2241 0.0060 -0.4298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2849 0.3155 0.3212 0.4101 6.3167 0.5192 0.0187 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.336064 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0226 0.0000 2.0043 2.0068 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4515 9.9615 -1.9819 0.0004 -1.7955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0591 0.3788 1.5398 0.3834 0.0601 0.5073 0.0113 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.793155 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0143 0.0000 0.0041 0.0138 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: 1.8573 -0.7187 0.1717 -0.6050 0.0299 -0.6788 0.0089 -0.7131 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0054 0.3586 4.3252 0.3372 0.0152 0.3593 0.0038 0.3490 :VZZ003: EFG INSIDE SPHERE 3 = 1.149077 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495455 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8996 5.0465 0.3808 0.1615 1.6811 3.3654 0.0000 0.0462 0.0499 0.0955 0.1894 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7759 -0.5423 0.0201 -0.5820 0.0061 -0.6101 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0472 0.3083 0.2706 0.3527 0.3608 0.3360 0.1553 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.122320 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.685505175 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155238406 Ry :2S 001: 2S -59.070646199 Ry :2PP001: 2P* -50.773939653 Ry :2P 001: 2P -49.856421686 Ry :3S 001: 3S -5.739723389 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.437 0.000 0.000 -459.437 :1S 002: 1S -860.090131477 Ry :2S 002: 2S -108.220427722 Ry :2PP002: 2P* -96.577249939 Ry :2P 002: 2P -93.889930507 Ry :3S 002: 3S -12.976623587 Ry :3PP002: 3P* -9.065549165 Ry :3P 002: 3P -8.696480392 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565629606 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 798.971 0.000 0.000 -798.971 :1S 004: 1S -2844.696350461 Ry :2S 004: 2S -451.680614175 Ry :2PP004: 2P* -425.894908011 Ry :2P 004: 2P -395.529560506 Ry :3S 004: 3S -95.685459438 Ry :3PP004: 3P* -84.819500516 Ry :3P 004: 3P -78.901012376 Ry :3DD004: 3D* -59.879182527 Ry :3D 004: 3D -58.613023190 Ry :4S 004: 4S -18.391206893 Ry :4PP004: 4P* -14.394383923 Ry :4P 004: 4P -13.136605353 Ry :4DD004: 4D* -6.588148930 Ry :4D 004: 4D -6.370027940 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319310 0.000000 14883.038279 14888.357589 :RTO002: 2 39.474660 0.000000 34991.622436 35031.097096 :RTO003: 3 15.199051 0.000000 304.049791 319.248842 :RTO004: 4 321.170743 0.000000 350518.823159 350839.993902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218615 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3107046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814705 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218393 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000464 :DIS : CHARGE DISTANCE ( 0.0001675 for atom 1 spin 1) 0.0000754 :BIG check (qbig,qrms,qtot) 0.558D-04 0.655D-04 0.754D-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 28.16465 DISTAN 0.0003528 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000873 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.199D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0679 Expected 0.1101 Next 0.0408 All 1.0606 :INFO : Bounds 0.949D-01 0.200D+00 0.245D+01 0.949D-01 :DIRM : MEMORY 8/8 RESCALE 1.993 RED 1.068 PRED 0.110 NEXT 0.041 :INFO : DMIXM and Projections 0.949D-01 0.408D-01 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.258D-03 ANGLE= 73.5 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.433D-03 ANGLE= 79.7 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.446 0.000 0.000 29.446 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.645 0.000 0.000 127.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.446 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.446000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.645000000 partial forces --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.59051E+00 :EFG001: EFG = -0.34614 *10**21 V / m**2 V20 TOT/SRF= -0.29977 -0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 -0.34614 0.00000 0.00000 -0.34614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34222E+00 :EFG002: EFG = -2.82655 *10**21 V / m**2 V20 TOT/SRF= -2.44786 -0.01835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 -2.82655 0.00000 0.00000 -2.82655 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 = 0.61824E+00 :EFG003: EFG = 1.01767 *10**21 V / m**2 V20 TOT/SRF= 0.88132 -0.09327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 1.01767 0.00000 0.00000 1.01767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.70357E-01 :EFG004: EFG = 2.12086 *10**21 V / m**2 V20 TOT/SRF= 1.83672 0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 2.12086 0.00000 0.00000 2.12086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.054 0.000 0.000 489.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 927.001 0.000 0.000 927.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218712E-02 :DEN : DENSITY INTEGRALS = -19164.542967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22409 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98354 -0.22409 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96399 -0.63274 v5,v5c,v5x 0.33126 0.96399 -0.63274 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2548315 -3.2548315 -3.2505819 -3.2505819 -3.2386629 :EIG00006: -3.2377416 -1.9829683 -1.9827176 -1.9821310 -1.9821167 :EIG00011: -1.9819828 -1.9819828 -1.9819303 -1.9819303 -1.9809494 :EIG00016: -1.9809067 -1.7514119 -1.7346746 -0.8142668 -0.7168349 :EIG00021: -0.5653958 -0.5653958 -0.5366619 -0.5302738 -0.5302738 :EIG00026: -0.4425207 -0.2453167 -0.1702692 0.2371220 0.2657536 :EIG00031: 0.2848185 0.2848185 0.3021749 0.3629275 0.3629275 :EIG00036: 0.3751047 0.4166788 0.4166788 0.4423047 0.4423047 :EIG00041: 0.4686198 0.5601893 0.5878129 0.6125718 0.6237637 :EIG00046: 0.6237637 0.6570230 0.6806522 0.7608026 0.7697631 :EIG00051: 0.7858842 0.7858842 0.8132371 0.8274022 0.8274022 :EIG00056: 0.8324179 0.8375935 0.8375935 0.8381588 0.8475285 :EIG00061: 0.8475285 0.8514144 0.8519794 0.8637495 0.8637495 :EIG00066: 0.8752772 0.8809975 0.9270168 0.9491812 0.9859493 :EIG00071: 0.9908763 1.0719818 1.0792774 1.0871996 1.0871996 :EIG00076: 1.0994512 1.0994512 1.1777395 1.2482437 1.2482437 :EIG00081: 1.2666554 1.3612344 1.4411789 1.4594959 1.4594959 :EIG00086: 1.5194052 1.5443501 1.5773293 1.5913795 1.5913795 :EIG00091: 1.6696906 1.6696906 1.7131870 1.7656998 1.8724493 :EIG00096: 1.9127134 1.9127134 1.9439472 1.9632817 1.9647865 :EIG00101: 1.9647865 1.9872403 ******************************************************** :KPT : NUMBER OF K-POINTS: 180 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.394856 0.425577 2.00000000 :BAN00039: 39 0.410919 0.458023 2.00000000 :BAN00040: 40 0.413911 0.458023 2.00000000 :BAN00041: 41 0.468617 0.539400 2.00000000 :BAN00042: 42 0.506846 0.569409 2.00000000 :BAN00043: 43 0.515657 0.596361 2.00000000 :BAN00044: 44 0.515657 0.612572 1.95798942 :BAN00045: 45 0.567100 0.623938 1.92999319 :BAN00046: 46 0.567100 0.623938 1.84551234 :BAN00047: 47 0.598452 0.694143 0.15852861 :BAN00048: 48 0.599126 0.699806 0.10797643 :BAN00049: 49 0.673328 0.760803 0.00000000 :BAN00050: 50 0.673328 0.778210 0.00000000 :BAN00051: 51 0.767932 0.815402 0.00000000 :BAN00052: 52 0.782485 0.817958 0.00000000 :BAN00053: 53 0.812348 0.825056 0.00000000 Energy to separate low and high energystates: 0.16310 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60879 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3770 6.3775 0.0246 2.1003 4.2767 0.0000 1.3658 1.3541 1.1253 2.5323 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0782 -0.2297 6.0558 -3.2136 0.0608 -0.2241 0.0059 -0.4301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.3155 0.3213 0.4101 6.3167 0.5192 0.0187 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.335516 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0225 0.0000 2.0043 2.0069 2.0055 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1391 -0.1898 0.0088 -0.4514 9.9615 -1.9819 0.0003 -1.7922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0590 0.3787 1.5397 0.3834 0.0601 0.5073 0.0113 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.793332 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0144 0.0000 0.0040 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: 1.8573 -0.7187 0.1717 -0.6050 0.0299 -0.6787 0.0089 -0.7128 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3583 4.3252 0.3372 0.0152 0.3593 0.0038 0.3491 :VZZ003: EFG INSIDE SPHERE 3 = 1.149120 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495453 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1615 1.6812 3.3653 0.0000 0.0462 0.0498 0.0954 0.1894 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8525 -1.7269 4.7759 -0.5423 0.0201 -0.5821 0.0062 -0.6104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0472 0.3083 0.2706 0.3527 0.3607 0.3360 0.1553 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.122335 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.685488200 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155228515 Ry :2S 001: 2S -59.070639261 Ry :2PP001: 2P* -50.773932242 Ry :2P 001: 2P -49.856414318 Ry :3S 001: 3S -5.739722334 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.543 0.000 0.000 -459.543 :1S 002: 1S -860.090141252 Ry :2S 002: 2S -108.220437958 Ry :2PP002: 2P* -96.577260163 Ry :2P 002: 2P -93.889940732 Ry :3S 002: 3S -12.976631699 Ry :3PP002: 3P* -9.065557211 Ry :3P 002: 3P -8.696488377 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565636009 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 799.336 0.000 0.000 -799.336 :1S 004: 1S -2844.696349895 Ry :2S 004: 2S -451.680611034 Ry :2PP004: 2P* -425.894905352 Ry :2P 004: 2P -395.529557671 Ry :3S 004: 3S -95.685452990 Ry :3PP004: 3P* -84.819494219 Ry :3P 004: 3P -78.901005953 Ry :3DD004: 3D* -59.879176456 Ry :3D 004: 3D -58.613017069 Ry :4S 004: 4S -18.391199818 Ry :4PP004: 4P* -14.394376926 Ry :4P 004: 4P -13.136598429 Ry :4DD004: 4D* -6.588142182 Ry :4D 004: 4D -6.370021216 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.319327 0.000000 14883.038140 14888.357467 :RTO002: 2 39.474743 0.000000 34991.622495 35031.097238 :RTO003: 3 15.199057 0.000000 304.049833 319.248890 :RTO004: 4 321.170653 0.000000 350518.823498 350839.994151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3106593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0001852 for atom 1 spin 1) 0.0000742 :BIG check (qbig,qrms,qtot) 0.617D-04 0.708D-04 0.742D-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 28.16511 DISTAN 0.0003451 :CHARG: CLM CHARGE TOTAL 7.36770 DISTAN 0.0000887 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9973 Expected 0.0408 Next 0.0895 All 1.0033 :INFO : Bounds 0.946D-01 0.200D+00 0.112D+01 0.946D-01 :DIRM : MEMORY 8/8 RESCALE 1.930 RED 0.997 PRED 0.041 NEXT 0.090 :INFO : DMIXM and Projections 0.946D-01 0.895D-01 :DIRP : |BROYD|= 0.780D-04 |PRATT|= 0.244D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.428D-03 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 29.511 0.000 0.000 29.511 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.665 0.000 0.000 127.665 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 29.511 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.665 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 29.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.665000000 partial forces