------- FeSi.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.84127 *10**21 V / m**2 V20 TOT/SRF= 2.46061 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42063 0.00000 0.00000 -1.42063 0.00000 0.00000 0.00000 -1.42063 0.00000 0.00000 -1.42063 0.00000 0.00000 0.00000 2.84127 0.00000 0.00000 2.84127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.07445 *10**21 V / m**2 V20 TOT/SRF= -2.66255 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53722 0.00000 0.00000 1.53722 0.00000 0.00000 0.00000 1.53722 0.00000 0.00000 1.53722 0.00000 0.00000 0.00000 -3.07445 0.00000 0.00000 -3.07445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.335 0.000 0.000 115.335 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.089 0.000 0.000 -186.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609898E-03 :DEN : DENSITY INTEGRALS = -5375.609857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595340 -3.1595340 -3.1595340 -3.1555454 -3.1448707 :EIG00006: -3.1448707 -3.1448707 -3.1411940 -3.1411940 -3.1398410 :EIG00011: -3.1398410 -3.1398410 -0.1815633 0.2045812 0.2045812 :EIG00016: 0.2045812 0.4031525 0.4031525 0.4031525 0.5097599 :EIG00021: 0.5097599 0.5097599 0.5373155 0.5570900 0.5570900 :EIG00026: 0.5736533 0.5736533 0.5736533 0.6174849 0.6174849 :EIG00031: 0.6174849 0.7212652 0.7212652 0.7212652 0.7316306 :EIG00036: 0.7316306 0.7856730 0.7856730 0.7856730 0.9736908 :EIG00041: 0.9736908 0.9736908 1.0152241 1.0152241 1.0599654 :EIG00046: 1.0599654 1.0599654 1.1730319 1.2531386 1.2531386 :EIG00051: 1.2531386 1.3936861 1.3936861 1.3936861 1.4904740 :EIG00056: 1.5382077 1.5426555 1.5426555 1.5426555 1.8747258 :EIG00061: 1.8747258 2.0495265 2.0495265 2.0495265 2.1078119 :EIG00066: 2.1495411 2.1495411 2.2018692 2.2018692 2.2018692 :EIG00071: 2.3174187 2.3174187 2.3174187 2.4748033 2.4748033 :EIG00076: 2.4748033 2.5106598 2.5106598 2.5434656 2.5434656 :EIG00081: 2.5434656 2.7227990 2.7227990 2.7227990 2.7763982 :EIG00086: 2.8886042 2.8886042 2.8886042 2.9033451 2.9310356 :EIG00091: 2.9310356 2.9310356 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568927 0.599409 2.00000000 :BAN00027: 27 0.571537 0.624394 2.00000000 :BAN00028: 28 0.572423 0.625363 2.00000000 :BAN00029: 29 0.600675 0.683212 2.00000000 :BAN00030: 30 0.613674 0.684218 2.00000000 :BAN00031: 31 0.617485 0.688930 2.00000000 :BAN00032: 32 0.653648 0.721265 2.00000000 :BAN00033: 33 0.670709 0.721265 2.00000000 :BAN00034: 34 0.671281 0.730192 2.00000000 :BAN00035: 35 0.692295 0.737211 2.00000000 :BAN00036: 36 0.692667 0.739937 2.00000000 :BAN00037: 37 0.747294 0.786401 0.00000000 :BAN00038: 38 0.752398 0.787844 0.00000000 :BAN00039: 39 0.776874 0.883102 0.00000000 :BAN00040: 40 0.777422 0.973691 0.00000000 :BAN00041: 41 0.898950 1.152149 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73994 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4233 2.5910 2.1576 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3722 6.1719 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.637968 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2186 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235887 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.352779048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2028183516 = 26.2805109209 sum_i Sigma_oo(i)*n(i)/2= 81.6740854299 *n/2= 81.7948568015 :EORB -1.05603991871 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.808 0.000 0.000 -103.808 :1S 001: 1S -513.046837736 Ry :2S 001: 2S -58.979309580 Ry :2PP001: 2P* -50.680844218 Ry :2P 001: 2P -49.763475839 Ry :3S 001: 3S -5.640458152 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.008 0.000 0.000 178.008 :1S 002: 1S -130.049891941 Ry :2S 002: 2S -9.057660989 Ry :2PP002: 2P* -5.858720442 Ry :2P 002: 2P -5.811230815 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249869 0.000000 14883.083299 14889.333167 :RTO002: 2 7.325628 0.000000 1886.295144 1893.620772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6936218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000895 :DIS : CHARGE DISTANCE ( 0.0002322 for atom 1 spin 1) 0.0001608 :BIG check (qbig,qrms,qtot) 0.774D-04 0.124D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63438 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000438 :REDuction and DMIX in Broyd: 1.0997 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6936367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.527 0.000 0.000 11.527 partial forces :FOR002: 2.ATOM 8.081 0.000 0.000 -8.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.655 6.655 6.655 partial forces :FCA002: 2.ATOM -4.666 -4.666 -4.666 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.655116198 6.655116198 6.655116198 partial forces :FGL002: 2.ATOM -4.665567276 -4.665567276 -4.665567276 partial forces ------- FeSi.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.84003 *10**21 V / m**2 V20 TOT/SRF= 2.45954 0.10892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42002 0.00000 0.00000 -1.42002 0.00000 0.00000 0.00000 -1.42002 0.00000 0.00000 -1.42002 0.00000 0.00000 0.00000 2.84003 0.00000 0.00000 2.84003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.07445 *10**21 V / m**2 V20 TOT/SRF= -2.66255 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53723 0.00000 0.00000 1.53723 0.00000 0.00000 0.00000 1.53723 0.00000 0.00000 1.53723 0.00000 0.00000 0.00000 -3.07445 0.00000 0.00000 -3.07445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.333 0.000 0.000 115.333 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.078 0.000 0.000 -186.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609889E-03 :DEN : DENSITY INTEGRALS = -5375.609109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595382 -3.1595382 -3.1595382 -3.1555496 -3.1448798 :EIG00006: -3.1448798 -3.1448798 -3.1412032 -3.1412032 -3.1398502 :EIG00011: -3.1398502 -3.1398502 -0.1815626 0.2045816 0.2045816 :EIG00016: 0.2045816 0.4031516 0.4031516 0.4031516 0.5097582 :EIG00021: 0.5097582 0.5097582 0.5373127 0.5570872 0.5570872 :EIG00026: 0.5736480 0.5736480 0.5736480 0.6174806 0.6174806 :EIG00031: 0.6174806 0.7212598 0.7212598 0.7212598 0.7316226 :EIG00036: 0.7316226 0.7856684 0.7856684 0.7856684 0.9736894 :EIG00041: 0.9736894 0.9736894 1.0152215 1.0152215 1.0599618 :EIG00046: 1.0599618 1.0599618 1.1730309 1.2531370 1.2531370 :EIG00051: 1.2531370 1.3936866 1.3936866 1.3936866 1.4904743 :EIG00056: 1.5382074 1.5426550 1.5426550 1.5426550 1.8747260 :EIG00061: 1.8747260 2.0495268 2.0495268 2.0495268 2.1078123 :EIG00066: 2.1495419 2.1495419 2.2018701 2.2018701 2.2018701 :EIG00071: 2.3174186 2.3174186 2.3174186 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106607 2.5106607 2.5434651 2.5434651 :EIG00081: 2.5434651 2.7227984 2.7227984 2.7227984 2.7763984 :EIG00086: 2.8886033 2.8886033 2.8886033 2.9033453 2.9310357 :EIG00091: 2.9310357 2.9310357 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568923 0.599405 2.00000000 :BAN00027: 27 0.571533 0.624389 2.00000000 :BAN00028: 28 0.572418 0.625358 2.00000000 :BAN00029: 29 0.600670 0.683205 2.00000000 :BAN00030: 30 0.613671 0.684211 2.00000000 :BAN00031: 31 0.617481 0.688923 2.00000000 :BAN00032: 32 0.653643 0.721260 2.00000000 :BAN00033: 33 0.670704 0.721260 2.00000000 :BAN00034: 34 0.671276 0.730185 2.00000000 :BAN00035: 35 0.692290 0.737205 2.00000000 :BAN00036: 36 0.692662 0.739932 2.00000000 :BAN00037: 37 0.747288 0.786397 0.00000000 :BAN00038: 38 0.752393 0.787840 0.00000000 :BAN00039: 39 0.776868 0.883098 0.00000000 :BAN00040: 40 0.777416 0.973689 0.00000000 :BAN00041: 41 0.898945 1.152150 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73993 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4233 2.5911 2.1576 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3722 6.1719 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.638944 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2186 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235931 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353109843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2028183516 = 26.2805109209 sum_i Sigma_oo(i)*n(i)/2= 81.6740854299 *n/2= 81.7948568015 :EORB -1.05603991871 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.804 0.000 0.000 -103.804 :1S 001: 1S -513.046850014 Ry :2S 001: 2S -58.979321471 Ry :2PP001: 2P* -50.680856221 Ry :2P 001: 2P -49.763487831 Ry :3S 001: 3S -5.640466034 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.000 0.000 0.000 178.000 :1S 002: 1S -130.049888753 Ry :2S 002: 2S -9.057658212 Ry :2PP002: 2P* -5.858717638 Ry :2P 002: 2P -5.811228013 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249861 0.000000 14883.083387 14889.333248 :RTO002: 2 7.325590 0.000000 1886.295141 1893.620731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6936361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0001906 for atom 1 spin 1) 0.0001313 :BIG check (qbig,qrms,qtot) 0.635D-04 0.102D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63437 DISTAN 0.0000495 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000391 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9107 Expected 1.0000 Next 0.6452 All 0.8937 :INFO : Bounds 0.280D-01 0.200D+00 0.155D+00 0.280D-01 :DIRM : MEMORY 1/8 RESCALE 3.874 RED 0.911 PRED 1.000 NEXT 0.645 :INFO : DMIXM and Projections 0.280D-01 0.645D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.235D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.921D-04 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.529 0.000 0.000 11.529 partial forces :FOR002: 2.ATOM 8.078 0.000 0.000 -8.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.656 6.656 6.656 partial forces :FCA002: 2.ATOM -4.664 -4.664 -4.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.656270898 6.656270898 6.656270898 partial forces :FGL002: 2.ATOM -4.663835226 -4.663835226 -4.663835226 partial forces ------- FeSi.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.83275 *10**21 V / m**2 V20 TOT/SRF= 2.45323 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41637 0.00000 0.00000 -1.41637 0.00000 0.00000 0.00000 -1.41637 0.00000 0.00000 -1.41637 0.00000 0.00000 0.00000 2.83275 0.00000 0.00000 2.83275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07449 *10**21 V / m**2 V20 TOT/SRF= -2.66258 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53724 0.00000 0.00000 1.53724 0.00000 0.00000 0.00000 1.53724 0.00000 0.00000 1.53724 0.00000 0.00000 0.00000 -3.07449 0.00000 0.00000 -3.07449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.317 0.000 0.000 115.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.014 0.000 0.000 -186.014 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609843E-03 :DEN : DENSITY INTEGRALS = -5375.605472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595558 -3.1595558 -3.1595558 -3.1555670 -3.1449267 :EIG00006: -3.1449267 -3.1449267 -3.1412501 -3.1412501 -3.1398970 :EIG00011: -3.1398970 -3.1398970 -0.1815590 0.2045835 0.2045835 :EIG00016: 0.2045835 0.4031472 0.4031472 0.4031472 0.5097507 :EIG00021: 0.5097507 0.5097507 0.5373002 0.5570741 0.5570741 :EIG00026: 0.5736211 0.5736211 0.5736211 0.6174583 0.6174583 :EIG00031: 0.6174583 0.7212333 0.7212333 0.7212333 0.7315817 :EIG00036: 0.7315817 0.7856465 0.7856465 0.7856465 0.9736836 :EIG00041: 0.9736836 0.9736836 1.0152091 1.0152091 1.0599432 :EIG00046: 1.0599432 1.0599432 1.1730261 1.2531290 1.2531290 :EIG00051: 1.2531290 1.3936891 1.3936891 1.3936891 1.4904765 :EIG00056: 1.5382060 1.5426522 1.5426522 1.5426522 1.8747266 :EIG00061: 1.8747266 2.0495286 2.0495286 2.0495286 2.1078151 :EIG00066: 2.1495462 2.1495462 2.2018750 2.2018750 2.2018750 :EIG00071: 2.3174181 2.3174181 2.3174182 2.4748026 2.4748026 :EIG00076: 2.4748026 2.5106651 2.5106651 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7227952 2.7227952 2.7227952 2.7763988 :EIG00086: 2.8885990 2.8885990 2.8885990 2.9033471 2.9310366 :EIG00091: 2.9310366 2.9310366 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568900 0.599384 2.00000000 :BAN00027: 27 0.571510 0.624367 2.00000000 :BAN00028: 28 0.572395 0.625337 2.00000000 :BAN00029: 29 0.600649 0.683170 2.00000000 :BAN00030: 30 0.613657 0.684174 2.00000000 :BAN00031: 31 0.617458 0.688893 2.00000000 :BAN00032: 32 0.653620 0.721233 2.00000000 :BAN00033: 33 0.670680 0.721233 2.00000000 :BAN00034: 34 0.671252 0.730144 2.00000000 :BAN00035: 35 0.692268 0.737173 2.00000000 :BAN00036: 36 0.692635 0.739907 2.00000000 :BAN00037: 37 0.747260 0.786376 0.00000000 :BAN00038: 38 0.752367 0.787820 0.00000000 :BAN00039: 39 0.776839 0.883081 0.00000000 :BAN00040: 40 0.777387 0.973684 0.00000000 :BAN00041: 41 0.898922 1.152152 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73991 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5912 2.1577 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3722 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.644735 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1494 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2186 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.236163 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354738241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2028183516 = 26.2805109209 sum_i Sigma_oo(i)*n(i)/2= 81.6740854299 *n/2= 81.7948568015 :EORB -1.05603991871 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.780 0.000 0.000 -103.780 :1S 001: 1S -513.046909033 Ry :2S 001: 2S -58.979379165 Ry :2PP001: 2P* -50.680914387 Ry :2P 001: 2P -49.763545949 Ry :3S 001: 3S -5.640504816 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.956 0.000 0.000 177.956 :1S 002: 1S -130.049873044 Ry :2S 002: 2S -9.057644399 Ry :2PP002: 2P* -5.858703697 Ry :2P 002: 2P -5.811214080 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249827 0.000000 14883.083805 14889.333632 :RTO002: 2 7.325401 0.000000 1886.295125 1893.620527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897224 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0000495 for atom 1 spin 1) 0.0000321 :BIG check (qbig,qrms,qtot) 0.165D-04 0.258D-04 0.321D-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 6.63434 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000237 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6373 Expected 0.6452 Next 0.9435 All 0.6115 :INFO : Bounds 0.458D-01 0.200D+00 0.106D+00 0.458D-01 :DIRM : MEMORY 2/8 RESCALE 3.800 RED 0.637 PRED 0.645 NEXT 0.943 :INFO : DMIXM and Projections 0.458D-01 0.943D+00 :DIRP : |BROYD|= 0.474D-04 |PRATT|= 0.250D-04 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.919D-04 ANGLE= 7.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723839 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.537 0.000 0.000 11.537 partial forces :FOR002: 2.ATOM 8.058 0.000 0.000 -8.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.661 6.661 6.661 partial forces :FCA002: 2.ATOM -4.652 -4.652 -4.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.660889700 6.660889700 6.660889700 partial forces :FGL002: 2.ATOM -4.652288221 -4.652288221 -4.652288221 partial forces ------- FeSi.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82980 *10**21 V / m**2 V20 TOT/SRF= 2.45068 0.10887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41490 0.00000 0.00000 -1.41490 0.00000 0.00000 0.00000 -1.41490 0.00000 0.00000 -1.41490 0.00000 0.00000 0.00000 2.82980 0.00000 0.00000 2.82980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07452 *10**21 V / m**2 V20 TOT/SRF= -2.66262 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53726 0.00000 0.00000 1.53726 0.00000 0.00000 0.00000 1.53726 0.00000 0.00000 1.53726 0.00000 0.00000 0.00000 -3.07452 0.00000 0.00000 -3.07452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.309 0.000 0.000 115.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.994 0.000 0.000 -185.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609829E-03 :DEN : DENSITY INTEGRALS = -5375.605639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595473 -3.1595473 -3.1595473 -3.1555584 -3.1449302 :EIG00006: -3.1449302 -3.1449302 -3.1412537 -3.1412537 -3.1399004 :EIG00011: -3.1399004 -3.1399004 -0.1815585 0.2045840 0.2045840 :EIG00016: 0.2045840 0.4031474 0.4031474 0.4031474 0.5097531 :EIG00021: 0.5097531 0.5097531 0.5373038 0.5570756 0.5570756 :EIG00026: 0.5736196 0.5736196 0.5736196 0.6174565 0.6174565 :EIG00031: 0.6174565 0.7212337 0.7212337 0.7212337 0.7315779 :EIG00036: 0.7315779 0.7856494 0.7856494 0.7856494 0.9736863 :EIG00041: 0.9736863 0.9736863 1.0152099 1.0152099 1.0599415 :EIG00046: 1.0599415 1.0599415 1.1730266 1.2531287 1.2531287 :EIG00051: 1.2531287 1.3936894 1.3936894 1.3936894 1.4904783 :EIG00056: 1.5382062 1.5426520 1.5426520 1.5426520 1.8747263 :EIG00061: 1.8747263 2.0495293 2.0495293 2.0495293 2.1078170 :EIG00066: 2.1495468 2.1495468 2.2018757 2.2018757 2.2018757 :EIG00071: 2.3174180 2.3174180 2.3174180 2.4748024 2.4748024 :EIG00076: 2.4748024 2.5106654 2.5106654 2.5434623 2.5434623 :EIG00081: 2.5434623 2.7227949 2.7227949 2.7227949 2.7763982 :EIG00086: 2.8885994 2.8885994 2.8885994 2.9033485 2.9310373 :EIG00091: 2.9310373 2.9310373 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568900 0.599383 2.00000000 :BAN00027: 27 0.571510 0.624368 2.00000000 :BAN00028: 28 0.572395 0.625338 2.00000000 :BAN00029: 29 0.600648 0.683166 2.00000000 :BAN00030: 30 0.613657 0.684171 2.00000000 :BAN00031: 31 0.617457 0.688892 2.00000000 :BAN00032: 32 0.653621 0.721234 2.00000000 :BAN00033: 33 0.670681 0.721234 2.00000000 :BAN00034: 34 0.671252 0.730140 2.00000000 :BAN00035: 35 0.692270 0.737172 2.00000000 :BAN00036: 36 0.692635 0.739908 2.00000000 :BAN00037: 37 0.747262 0.786378 0.00000000 :BAN00038: 38 0.752368 0.787822 0.00000000 :BAN00039: 39 0.776839 0.883082 0.00000000 :BAN00040: 40 0.777388 0.973686 0.00000000 :BAN00041: 41 0.898922 1.152153 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73991 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5913 2.1576 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3722 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.647156 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1494 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2186 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.236203 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354714872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2028183516 = 26.2805109209 sum_i Sigma_oo(i)*n(i)/2= 81.6740854299 *n/2= 81.7948568015 :EORB -1.05603991871 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.770 0.000 0.000 -103.770 :1S 001: 1S -513.046904598 Ry :2S 001: 2S -58.979376226 Ry :2PP001: 2P* -50.680911231 Ry :2P 001: 2P -49.763542814 Ry :3S 001: 3S -5.640504225 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.943 0.000 0.000 177.943 :1S 002: 1S -130.049873264 Ry :2S 002: 2S -9.057644254 Ry :2PP002: 2P* -5.858703577 Ry :2P 002: 2P -5.811213959 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249829 0.000000 14883.083756 14889.333585 :RTO002: 2 7.325401 0.000000 1886.295130 1893.620531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0000438 for atom 1 spin 1) 0.0000291 :BIG check (qbig,qrms,qtot) 0.146D-04 0.231D-04 0.291D-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 6.63431 DISTAN 0.0000282 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000204 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8582 Expected 0.9435 Next 0.1214 All 0.8596 :INFO : Bounds 0.532D-01 0.200D+00 0.824D+00 0.532D-01 :DIRM : MEMORY 3/8 RESCALE 3.766 RED 0.858 PRED 0.943 NEXT 0.121 :INFO : DMIXM and Projections 0.532D-01 0.121D+00 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.247D-04 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.919D-04 ANGLE= 6.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.539 0.000 0.000 11.539 partial forces :FOR002: 2.ATOM 8.051 0.000 0.000 -8.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.662 6.662 6.662 partial forces :FCA002: 2.ATOM -4.648 -4.648 -4.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.662044401 6.662044401 6.662044401 partial forces :FGL002: 2.ATOM -4.648246769 -4.648246769 -4.648246769 partial forces ------- FeSi.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.81246 *10**21 V / m**2 V20 TOT/SRF= 2.43567 0.10879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40623 0.00000 0.00000 -1.40623 0.00000 0.00000 0.00000 -1.40623 0.00000 0.00000 -1.40623 0.00000 0.00000 0.00000 2.81246 0.00000 0.00000 2.81246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38489E+00 :EFG002: EFG = -3.07478 *10**21 V / m**2 V20 TOT/SRF= -2.66283 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53739 0.00000 0.00000 1.53739 0.00000 0.00000 0.00000 1.53739 0.00000 0.00000 1.53739 0.00000 0.00000 0.00000 -3.07478 0.00000 0.00000 -3.07478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.259 0.000 0.000 115.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.882 0.000 0.000 -185.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886526E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609755E-03 :DEN : DENSITY INTEGRALS = -5375.606817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1594947 -3.1594947 -3.1594947 -3.1555050 -3.1449490 :EIG00006: -3.1449490 -3.1449490 -3.1412725 -3.1412725 -3.1399187 :EIG00011: -3.1399187 -3.1399187 -0.1815559 0.2045867 0.2045867 :EIG00016: 0.2045867 0.4031487 0.4031487 0.4031487 0.5097680 :EIG00021: 0.5097680 0.5097680 0.5373260 0.5570854 0.5570854 :EIG00026: 0.5736116 0.5736116 0.5736116 0.6174467 0.6174467 :EIG00031: 0.6174467 0.7212374 0.7212374 0.7212374 0.7315569 :EIG00036: 0.7315569 0.7856684 0.7856684 0.7856684 0.9737026 :EIG00041: 0.9737026 0.9737026 1.0152153 1.0152153 1.0599319 :EIG00046: 1.0599319 1.0599319 1.1730297 1.2531280 1.2531280 :EIG00051: 1.2531280 1.3936910 1.3936910 1.3936910 1.4904893 :EIG00056: 1.5382075 1.5426508 1.5426508 1.5426508 1.8747248 :EIG00061: 1.8747248 2.0495331 2.0495331 2.0495331 2.1078281 :EIG00066: 2.1495500 2.1495500 2.2018799 2.2018799 2.2018799 :EIG00071: 2.3174170 2.3174170 2.3174170 2.4748013 2.4748013 :EIG00076: 2.4748013 2.5106668 2.5106668 2.5434606 2.5434606 :EIG00081: 2.5434606 2.7227934 2.7227934 2.7227934 2.7763943 :EIG00086: 2.8886020 2.8886020 2.8886020 2.9033564 2.9310416 :EIG00091: 2.9310416 2.9310416 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568900 0.599377 2.00000000 :BAN00027: 27 0.571509 0.624376 2.00000000 :BAN00028: 28 0.572395 0.625347 2.00000000 :BAN00029: 29 0.600645 0.683149 2.00000000 :BAN00030: 30 0.613657 0.684151 2.00000000 :BAN00031: 31 0.617447 0.688887 2.00000000 :BAN00032: 32 0.653631 0.721237 2.00000000 :BAN00033: 33 0.670684 0.721237 2.00000000 :BAN00034: 34 0.671256 0.730120 2.00000000 :BAN00035: 35 0.692288 0.737168 2.00000000 :BAN00036: 36 0.692641 0.739918 2.00000000 :BAN00037: 37 0.747273 0.786389 0.00000000 :BAN00038: 38 0.752379 0.787834 0.00000000 :BAN00039: 39 0.776843 0.883090 0.00000000 :BAN00040: 40 0.777391 0.973703 0.00000000 :BAN00041: 41 0.898923 1.152158 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4229 2.5919 2.1575 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.678463 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236483 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354174020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2019765765 = 26.2800751551 sum_i Sigma_oo(i)*n(i)/2= 81.6724256295 *n/2= 81.7865790351 :EORB -1.0538537774 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.711 0.000 0.000 -103.711 :1S 001: 1S -513.046874735 Ry :2S 001: 2S -58.979355549 Ry :2PP001: 2P* -50.680889213 Ry :2P 001: 2P -49.763520917 Ry :3S 001: 3S -5.640498668 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.872 0.000 0.000 177.872 :1S 002: 1S -130.049875886 Ry :2S 002: 2S -9.057644481 Ry :2PP002: 2P* -5.858703964 Ry :2P 002: 2P -5.811214337 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249834 0.000000 14883.083440 14889.333273 :RTO002: 2 7.325498 0.000000 1886.295161 1893.620658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0000800 for atom 1 spin 1) 0.0000510 :BIG check (qbig,qrms,qtot) 0.267D-04 0.415D-04 0.510D-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 6.63417 DISTAN 0.0000266 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000172 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8937 Expected 0.1214 Next 0.2256 All 0.8487 :INFO : Bounds 0.627D-01 0.200D+00 0.443D+00 0.627D-01 :DIRM : MEMORY 4/8 RESCALE 3.700 RED 0.894 PRED 0.121 NEXT 0.226 :INFO : DMIXM and Projections 0.627D-01 0.226D+00 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.270D-04 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.918D-04 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.548 0.000 0.000 11.548 partial forces :FOR002: 2.ATOM 8.010 0.000 0.000 -8.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.667 6.667 6.667 partial forces :FCA002: 2.ATOM -4.625 -4.625 -4.625 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.667240553 6.667240553 6.667240553 partial forces :FGL002: 2.ATOM -4.624575409 -4.624575409 -4.624575409 partial forces ------- FeSi.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.81551 *10**21 V / m**2 V20 TOT/SRF= 2.43831 0.10881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40776 0.00000 0.00000 -1.40776 0.00000 0.00000 0.00000 -1.40776 0.00000 0.00000 -1.40776 0.00000 0.00000 0.00000 2.81551 0.00000 0.00000 2.81551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07475 *10**21 V / m**2 V20 TOT/SRF= -2.66281 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53738 0.00000 0.00000 1.53738 0.00000 0.00000 0.00000 1.53738 0.00000 0.00000 1.53738 0.00000 0.00000 0.00000 -3.07475 0.00000 0.00000 -3.07475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.266 0.000 0.000 115.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.906 0.000 0.000 -185.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609771E-03 :DEN : DENSITY INTEGRALS = -5375.607083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1594994 -3.1594994 -3.1594994 -3.1555098 -3.1449414 :EIG00006: -3.1449414 -3.1449414 -3.1412649 -3.1412649 -3.1399112 :EIG00011: -3.1399112 -3.1399112 -0.1815566 0.2045862 0.2045862 :EIG00016: 0.2045862 0.4031490 0.4031490 0.4031490 0.5097669 :EIG00021: 0.5097669 0.5097669 0.5373246 0.5570856 0.5570856 :EIG00026: 0.5736156 0.5736156 0.5736156 0.6174504 0.6174504 :EIG00031: 0.6174504 0.7212399 0.7212399 0.7212399 0.7315642 :EIG00036: 0.7315642 0.7856685 0.7856685 0.7856685 0.9737012 :EIG00041: 0.9737012 0.9737012 1.0152160 1.0152160 1.0599352 :EIG00046: 1.0599352 1.0599352 1.1730299 1.2531290 1.2531290 :EIG00051: 1.2531290 1.3936906 1.3936906 1.3936906 1.4904877 :EIG00056: 1.5382075 1.5426513 1.5426513 1.5426513 1.8747250 :EIG00061: 1.8747250 2.0495325 2.0495325 2.0495325 2.1078263 :EIG00066: 2.1495491 2.1495491 2.2018789 2.2018789 2.2018789 :EIG00071: 2.3174172 2.3174172 2.3174172 2.4748016 2.4748016 :EIG00076: 2.4748016 2.5106661 2.5106661 2.5434611 2.5434611 :EIG00081: 2.5434611 2.7227940 2.7227940 2.7227940 2.7763948 :EIG00086: 2.8886022 2.8886022 2.8886022 2.9033552 2.9310409 :EIG00091: 2.9310409 2.9310409 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568903 0.599380 2.00000000 :BAN00027: 27 0.571512 0.624378 2.00000000 :BAN00028: 28 0.572398 0.625349 2.00000000 :BAN00029: 29 0.600648 0.683155 2.00000000 :BAN00030: 30 0.613659 0.684157 2.00000000 :BAN00031: 31 0.617450 0.688891 2.00000000 :BAN00032: 32 0.653633 0.721240 2.00000000 :BAN00033: 33 0.670687 0.721240 2.00000000 :BAN00034: 34 0.671258 0.730127 2.00000000 :BAN00035: 35 0.692289 0.737172 2.00000000 :BAN00036: 36 0.692644 0.739919 2.00000000 :BAN00037: 37 0.747275 0.786390 0.00000000 :BAN00038: 38 0.752381 0.787835 0.00000000 :BAN00039: 39 0.776846 0.883091 0.00000000 :BAN00040: 40 0.777394 0.973701 0.00000000 :BAN00041: 41 0.898925 1.152157 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4229 2.5918 2.1575 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.676010 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236427 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354021192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2019765765 = 26.2800751551 sum_i Sigma_oo(i)*n(i)/2= 81.6724256295 *n/2= 81.7865790351 :EORB -1.0538537774 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.721 0.000 0.000 -103.721 :1S 001: 1S -513.046871781 Ry :2S 001: 2S -58.979351634 Ry :2PP001: 2P* -50.680885406 Ry :2P 001: 2P -49.763517101 Ry :3S 001: 3S -5.640495060 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.888 0.000 0.000 177.888 :1S 002: 1S -130.049877141 Ry :2S 002: 2S -9.057645886 Ry :2PP002: 2P* -5.858705359 Ry :2P 002: 2P -5.811215732 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249836 0.000000 14883.083431 14889.333267 :RTO002: 2 7.325517 0.000000 1886.295158 1893.620675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000605 for atom 1 spin 1) 0.0000371 :BIG check (qbig,qrms,qtot) 0.202D-04 0.310D-04 0.371D-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 6.63419 DISTAN 0.0000220 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000143 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8291 Expected 0.2256 Next 0.2116 All 0.8313 :INFO : Bounds 0.754D-01 0.200D+00 0.473D+00 0.754D-01 :DIRM : MEMORY 5/8 RESCALE 3.660 RED 0.829 PRED 0.226 NEXT 0.212 :INFO : DMIXM and Projections 0.754D-01 0.212D+00 :DIRP : |BROYD|= 0.803D-04 |PRATT|= 0.266D-04 ANGLE= 160.7 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.917D-04 ANGLE= 147.3 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721341 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.545 0.000 0.000 11.545 partial forces :FOR002: 2.ATOM 8.018 0.000 0.000 -8.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.666 6.666 6.666 partial forces :FCA002: 2.ATOM -4.629 -4.629 -4.629 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.665508502 6.665508502 6.665508502 partial forces :FGL002: 2.ATOM -4.629194211 -4.629194211 -4.629194211 partial forces ------- FeSi.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.81117 *10**21 V / m**2 V20 TOT/SRF= 2.43455 0.10878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40559 0.00000 0.00000 -1.40559 0.00000 0.00000 0.00000 -1.40559 0.00000 0.00000 -1.40559 0.00000 0.00000 0.00000 2.81117 0.00000 0.00000 2.81117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38489E+00 :EFG002: EFG = -3.07471 *10**21 V / m**2 V20 TOT/SRF= -2.66278 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53735 0.00000 0.00000 1.53735 0.00000 0.00000 0.00000 1.53735 0.00000 0.00000 1.53735 0.00000 0.00000 0.00000 -3.07471 0.00000 0.00000 -3.07471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.261 0.000 0.000 115.261 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.859 0.000 0.000 -185.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609743E-03 :DEN : DENSITY INTEGRALS = -5375.606607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1594930 -3.1594930 -3.1594930 -3.1555032 -3.1449518 :EIG00006: -3.1449518 -3.1449518 -3.1412753 -3.1412753 -3.1399214 :EIG00011: -3.1399214 -3.1399214 -0.1815558 0.2045868 0.2045868 :EIG00016: 0.2045868 0.4031483 0.4031483 0.4031483 0.5097687 :EIG00021: 0.5097687 0.5097687 0.5373267 0.5570852 0.5570852 :EIG00026: 0.5736101 0.5736101 0.5736101 0.6174454 0.6174454 :EIG00031: 0.6174454 0.7212364 0.7212364 0.7212364 0.7315543 :EIG00036: 0.7315543 0.7856684 0.7856684 0.7856684 0.9737031 :EIG00041: 0.9737031 0.9737031 1.0152148 1.0152148 1.0599305 :EIG00046: 1.0599305 1.0599305 1.1730295 1.2531273 1.2531273 :EIG00051: 1.2531273 1.3936910 1.3936910 1.3936910 1.4904897 :EIG00056: 1.5382074 1.5426505 1.5426505 1.5426505 1.8747246 :EIG00061: 1.8747246 2.0495333 2.0495333 2.0495333 2.1078291 :EIG00066: 2.1495501 2.1495501 2.2018801 2.2018801 2.2018801 :EIG00071: 2.3174166 2.3174167 2.3174167 2.4748010 2.4748010 :EIG00076: 2.4748010 2.5106667 2.5106667 2.5434602 2.5434602 :EIG00081: 2.5434602 2.7227929 2.7227929 2.7227929 2.7763939 :EIG00086: 2.8886020 2.8886020 2.8886020 2.9033568 2.9310418 :EIG00091: 2.9310418 2.9310418 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568900 0.599376 2.00000000 :BAN00027: 27 0.571508 0.624376 2.00000000 :BAN00028: 28 0.572395 0.625347 2.00000000 :BAN00029: 29 0.600644 0.683147 2.00000000 :BAN00030: 30 0.613657 0.684148 2.00000000 :BAN00031: 31 0.617445 0.688885 2.00000000 :BAN00032: 32 0.653631 0.721236 2.00000000 :BAN00033: 33 0.670684 0.721236 2.00000000 :BAN00034: 34 0.671255 0.730117 2.00000000 :BAN00035: 35 0.692289 0.737166 2.00000000 :BAN00036: 36 0.692641 0.739917 2.00000000 :BAN00037: 37 0.747273 0.786389 0.00000000 :BAN00038: 38 0.752379 0.787834 0.00000000 :BAN00039: 39 0.776842 0.883090 0.00000000 :BAN00040: 40 0.777390 0.973703 0.00000000 :BAN00041: 41 0.898922 1.152158 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4229 2.5919 2.1575 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.679312 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236504 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354231097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2019765765 = 26.2800751551 sum_i Sigma_oo(i)*n(i)/2= 81.6724256295 *n/2= 81.7865790351 :EORB -1.0538537774 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.705 0.000 0.000 -103.705 :1S 001: 1S -513.046877260 Ry :2S 001: 2S -58.979358080 Ry :2PP001: 2P* -50.680891765 Ry :2P 001: 2P -49.763523467 Ry :3S 001: 3S -5.640499996 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.857 0.000 0.000 177.857 :1S 002: 1S -130.049877475 Ry :2S 002: 2S -9.057645418 Ry :2PP002: 2P* -5.858704945 Ry :2P 002: 2P -5.811215314 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249831 0.000000 14883.083463 14889.333294 :RTO002: 2 7.325495 0.000000 1886.295168 1893.620662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000229 :DIS : CHARGE DISTANCE ( 0.0000874 for atom 1 spin 1) 0.0000552 :BIG check (qbig,qrms,qtot) 0.291D-04 0.452D-04 0.552D-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 6.63420 DISTAN 0.0000302 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000192 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.3583 Expected 0.2116 Next 0.0400 All 1.3462 :INFO : Bounds 0.560D-01 0.200D+00 0.250D+01 0.560D-01 :DIRM : MEMORY 6/8 RESCALE 3.626 RED 1.358 PRED 0.212 NEXT 0.040 :INFO : DMIXM and Projections 0.560D-01 0.400D-01 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.268D-04 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.907D-03 |PRATT|= 0.916D-04 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.556 0.000 0.000 11.556 partial forces :FOR002: 2.ATOM 8.002 0.000 0.000 -8.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.672 6.672 6.672 partial forces :FCA002: 2.ATOM -4.620 -4.620 -4.620 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.671859355 6.671859355 6.671859355 partial forces :FGL002: 2.ATOM -4.619956608 -4.619956608 -4.619956608 partial forces ------- FeSi.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82163 *10**21 V / m**2 V20 TOT/SRF= 2.44361 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41082 0.00000 0.00000 -1.41082 0.00000 0.00000 0.00000 -1.41082 0.00000 0.00000 -1.41082 0.00000 0.00000 0.00000 2.82163 0.00000 0.00000 2.82163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07506 *10**21 V / m**2 V20 TOT/SRF= -2.66308 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 -3.07506 0.00000 0.00000 -3.07506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.258 0.000 0.000 115.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.007 0.000 0.000 -186.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609832E-03 :DEN : DENSITY INTEGRALS = -5375.608174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595068 -3.1595068 -3.1595068 -3.1555174 -3.1449271 :EIG00006: -3.1449271 -3.1449271 -3.1412506 -3.1412506 -3.1398970 :EIG00011: -3.1398970 -3.1398970 -0.1815574 0.2045861 0.2045861 :EIG00016: 0.2045861 0.4031509 0.4031509 0.4031509 0.5097643 :EIG00021: 0.5097643 0.5097643 0.5373218 0.5570868 0.5570868 :EIG00026: 0.5736234 0.5736234 0.5736234 0.6174570 0.6174570 :EIG00031: 0.6174570 0.7212454 0.7212454 0.7212454 0.7315778 :EIG00036: 0.7315778 0.7856694 0.7856694 0.7856694 0.9736992 :EIG00041: 0.9736992 0.9736992 1.0152184 1.0152184 1.0599420 :EIG00046: 1.0599420 1.0599420 1.1730312 1.2531322 1.2531322 :EIG00051: 1.2531322 1.3936908 1.3936908 1.3936908 1.4904858 :EIG00056: 1.5382080 1.5426530 1.5426530 1.5426530 1.8747261 :EIG00061: 1.8747261 2.0495319 2.0495319 2.0495319 2.1078216 :EIG00066: 2.1495485 2.1495485 2.2018780 2.2018780 2.2018780 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748031 2.4748031 :EIG00076: 2.4748031 2.5106663 2.5106663 2.5434631 2.5434632 :EIG00081: 2.5434632 2.7227966 2.7227966 2.7227966 2.7763967 :EIG00086: 2.8886025 2.8886026 2.8886026 2.9033534 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568908 0.599386 2.00000000 :BAN00027: 27 0.571517 0.624381 2.00000000 :BAN00028: 28 0.572403 0.625352 2.00000000 :BAN00029: 29 0.600653 0.683167 2.00000000 :BAN00030: 30 0.613662 0.684170 2.00000000 :BAN00031: 31 0.617457 0.688899 2.00000000 :BAN00032: 32 0.653635 0.721245 2.00000000 :BAN00033: 33 0.670691 0.721245 2.00000000 :BAN00034: 34 0.671262 0.730140 2.00000000 :BAN00035: 35 0.692289 0.737180 2.00000000 :BAN00036: 36 0.692648 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752384 0.787837 0.00000000 :BAN00039: 39 0.776851 0.883093 0.00000000 :BAN00040: 40 0.777400 0.973699 0.00000000 :BAN00041: 41 0.898931 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4229 2.5917 2.1576 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.671943 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236325 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353702611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2019765765 = 26.2800751551 sum_i Sigma_oo(i)*n(i)/2= 81.6724256295 *n/2= 81.7865790351 :EORB -1.0538537774 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.747 0.000 0.000 -103.747 :1S 001: 1S -513.046858236 Ry :2S 001: 2S -58.979338032 Ry :2PP001: 2P* -50.680871704 Ry :2P 001: 2P -49.763503410 Ry :3S 001: 3S -5.640487610 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.952 0.000 0.000 177.952 :1S 002: 1S -130.049870476 Ry :2S 002: 2S -9.057642046 Ry :2PP002: 2P* -5.858701333 Ry :2P 002: 2P -5.811211718 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249851 0.000000 14883.083310 14889.333161 :RTO002: 2 7.325537 0.000000 1886.295128 1893.620665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0000198 for atom 1 spin 1) 0.0000130 :BIG check (qbig,qrms,qtot) 0.660D-05 0.104D-04 0.130D-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 6.63404 DISTAN 0.0000054 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000040 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.1959 Expected 0.0400 Next 0.1933 All 0.2084 :INFO : Bounds 0.112D+00 0.200D+00 0.517D+00 0.112D+00 :DIRM : MEMORY 7/8 RESCALE 3.638 RED 0.196 PRED 0.040 NEXT 0.193 :INFO : DMIXM and Projections 0.112D+00 0.193D+00 :DIRP : |BROYD|= 0.238D-04 |PRATT|= 0.967D-05 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.813D-04 |PRATT|= 0.382D-04 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.511 0.000 0.000 11.511 partial forces :FOR002: 2.ATOM 8.055 0.000 0.000 -8.055 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.651 -4.651 -4.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.645878594 6.645878594 6.645878594 partial forces :FGL002: 2.ATOM -4.650556170 -4.650556170 -4.650556170 partial forces ------- FeSi.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82261 *10**21 V / m**2 V20 TOT/SRF= 2.44445 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41131 0.00000 0.00000 -1.41131 0.00000 0.00000 0.00000 -1.41131 0.00000 0.00000 -1.41131 0.00000 0.00000 0.00000 2.82261 0.00000 0.00000 2.82261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07508 *10**21 V / m**2 V20 TOT/SRF= -2.66310 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53754 0.00000 0.00000 1.53754 0.00000 0.00000 0.00000 1.53754 0.00000 0.00000 1.53754 0.00000 0.00000 0.00000 -3.07508 0.00000 0.00000 -3.07508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.262 0.000 0.000 115.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.013 0.000 0.000 -186.013 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609847E-03 :DEN : DENSITY INTEGRALS = -5375.608289 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595081 -3.1595081 -3.1595081 -3.1555187 -3.1449248 :EIG00006: -3.1449248 -3.1449248 -3.1412482 -3.1412482 -3.1398946 :EIG00011: -3.1398946 -3.1398946 -0.1815576 0.2045860 0.2045860 :EIG00016: 0.2045860 0.4031511 0.4031511 0.4031511 0.5097639 :EIG00021: 0.5097639 0.5097639 0.5373214 0.5570870 0.5570870 :EIG00026: 0.5736247 0.5736247 0.5736247 0.6174582 0.6174582 :EIG00031: 0.6174582 0.7212462 0.7212462 0.7212462 0.7315801 :EIG00036: 0.7315801 0.7856695 0.7856695 0.7856695 0.9736988 :EIG00041: 0.9736988 0.9736988 1.0152188 1.0152188 1.0599431 :EIG00046: 1.0599431 1.0599431 1.1730313 1.2531326 1.2531326 :EIG00051: 1.2531326 1.3936907 1.3936907 1.3936907 1.4904853 :EIG00056: 1.5382080 1.5426532 1.5426532 1.5426532 1.8747262 :EIG00061: 1.8747262 2.0495318 2.0495318 2.0495318 2.1078210 :EIG00066: 2.1495483 2.1495483 2.2018777 2.2018777 2.2018777 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106662 2.5106662 2.5434634 2.5434634 :EIG00081: 2.5434634 2.7227969 2.7227969 2.7227969 2.7763969 :EIG00086: 2.8886026 2.8886026 2.8886026 2.9033530 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568909 0.599387 2.00000000 :BAN00027: 27 0.571518 0.624382 2.00000000 :BAN00028: 28 0.572404 0.625352 2.00000000 :BAN00029: 29 0.600654 0.683169 2.00000000 :BAN00030: 30 0.613662 0.684172 2.00000000 :BAN00031: 31 0.617458 0.688900 2.00000000 :BAN00032: 32 0.653636 0.721246 2.00000000 :BAN00033: 33 0.670691 0.721246 2.00000000 :BAN00034: 34 0.671263 0.730143 2.00000000 :BAN00035: 35 0.692289 0.737181 2.00000000 :BAN00036: 36 0.692648 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752385 0.787837 0.00000000 :BAN00039: 39 0.776852 0.883093 0.00000000 :BAN00040: 40 0.777400 0.973699 0.00000000 :BAN00041: 41 0.898932 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5919 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.672643 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236018 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353780311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1994266551 = 26.2799211794 sum_i Sigma_oo(i)*n(i)/2= 81.6703472133 *n/2= 81.794689491 :EORB -1.05698787078 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.753 0.000 0.000 -103.753 :1S 001: 1S -513.046856968 Ry :2S 001: 2S -58.979336424 Ry :2PP001: 2P* -50.680870130 Ry :2P 001: 2P -49.763501833 Ry :3S 001: 3S -5.640486385 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.954 0.000 0.000 177.954 :1S 002: 1S -130.049870581 Ry :2S 002: 2S -9.057642151 Ry :2PP002: 2P* -5.858701440 Ry :2P 002: 2P -5.811211825 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249759 0.000000 14883.083305 14889.333064 :RTO002: 2 7.325427 0.000000 1886.295127 1893.620555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DIS : CHARGE DISTANCE ( 0.0000779 for atom 1 spin 1) 0.0000597 :BIG check (qbig,qrms,qtot) 0.260D-04 0.442D-04 0.597D-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 6.63402 DISTAN 0.0000203 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000185 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 4.1770 Expected 0.1933 Next 0.0434 All 4.5239 :INFO : Bounds 0.560D-01 0.200D+00 0.230D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.684 RED 4.177 PRED 0.193 NEXT 0.043 :INFO : DMIXM and Projections 0.560D-01 0.434D-01 :DIRP : |BROYD|= 0.215D-04 |PRATT|= 0.183D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.965D-04 |PRATT|= 0.865D-04 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.509 0.000 0.000 11.509 partial forces :FOR002: 2.ATOM 8.059 0.000 0.000 -8.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.645 6.645 6.645 partial forces :FCA002: 2.ATOM -4.653 -4.653 -4.653 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.644723894 6.644723894 6.644723894 partial forces :FGL002: 2.ATOM -4.652865571 -4.652865571 -4.652865571 partial forces ------- FeSi.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82318 *10**21 V / m**2 V20 TOT/SRF= 2.44495 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41159 0.00000 0.00000 -1.41159 0.00000 0.00000 0.00000 -1.41159 0.00000 0.00000 -1.41159 0.00000 0.00000 0.00000 2.82318 0.00000 0.00000 2.82318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07504 *10**21 V / m**2 V20 TOT/SRF= -2.66306 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53752 0.00000 0.00000 1.53752 0.00000 0.00000 0.00000 1.53752 0.00000 0.00000 1.53752 0.00000 0.00000 0.00000 -3.07504 0.00000 0.00000 -3.07504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.264 0.000 0.000 115.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.015 0.000 0.000 -186.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609844E-03 :DEN : DENSITY INTEGRALS = -5375.608407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595081 -3.1595081 -3.1595081 -3.1555188 -3.1449222 :EIG00006: -3.1449222 -3.1449222 -3.1412456 -3.1412456 -3.1398921 :EIG00011: -3.1398921 -3.1398921 -0.1815579 0.2045857 0.2045857 :EIG00016: 0.2045857 0.4031512 0.4031512 0.4031512 0.5097641 :EIG00021: 0.5097641 0.5097641 0.5373217 0.5570874 0.5570874 :EIG00026: 0.5736261 0.5736261 0.5736261 0.6174594 0.6174594 :EIG00031: 0.6174594 0.7212474 0.7212474 0.7212474 0.7315824 :EIG00036: 0.7315824 0.7856702 0.7856702 0.7856702 0.9736988 :EIG00041: 0.9736988 0.9736988 1.0152192 1.0152192 1.0599441 :EIG00046: 1.0599441 1.0599441 1.1730314 1.2531329 1.2531329 :EIG00051: 1.2531329 1.3936905 1.3936905 1.3936905 1.4904850 :EIG00056: 1.5382081 1.5426533 1.5426533 1.5426533 1.8747262 :EIG00061: 1.8747262 2.0495315 2.0495315 2.0495315 2.1078208 :EIG00066: 2.1495480 2.1495480 2.2018773 2.2018773 2.2018773 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106658 2.5106658 2.5434634 2.5434634 :EIG00081: 2.5434634 2.7227969 2.7227969 2.7227969 2.7763969 :EIG00086: 2.8886028 2.8886028 2.8886028 2.9033528 2.9310398 :EIG00091: 2.9310398 2.9310398 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568910 0.599388 2.00000000 :BAN00027: 27 0.571519 0.624383 2.00000000 :BAN00028: 28 0.572405 0.625353 2.00000000 :BAN00029: 29 0.600655 0.683171 2.00000000 :BAN00030: 30 0.613663 0.684174 2.00000000 :BAN00031: 31 0.617459 0.688901 2.00000000 :BAN00032: 32 0.653637 0.721247 2.00000000 :BAN00033: 33 0.670693 0.721247 2.00000000 :BAN00034: 34 0.671264 0.730145 2.00000000 :BAN00035: 35 0.692290 0.737183 2.00000000 :BAN00036: 36 0.692650 0.739925 2.00000000 :BAN00037: 37 0.747280 0.786394 0.00000000 :BAN00038: 38 0.752386 0.787838 0.00000000 :BAN00039: 39 0.776854 0.883094 0.00000000 :BAN00040: 40 0.777402 0.973699 0.00000000 :BAN00041: 41 0.898933 1.152155 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73993 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5918 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.672091 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236002 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353705758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1994266551 = 26.2799211794 sum_i Sigma_oo(i)*n(i)/2= 81.6703472133 *n/2= 81.794689491 :EORB -1.05698787078 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.753 0.000 0.000 -103.753 :1S 001: 1S -513.046855092 Ry :2S 001: 2S -58.979334379 Ry :2PP001: 2P* -50.680868101 Ry :2P 001: 2P -49.763499803 Ry :3S 001: 3S -5.640484607 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.957 0.000 0.000 177.957 :1S 002: 1S -130.049871920 Ry :2S 002: 2S -9.057643321 Ry :2PP002: 2P* -5.858702621 Ry :2P 002: 2P -5.811213005 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249759 0.000000 14883.083297 14889.333056 :RTO002: 2 7.325438 0.000000 1886.295129 1893.620567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0000681 for atom 1 spin 1) 0.0000523 :BIG check (qbig,qrms,qtot) 0.227D-04 0.386D-04 0.523D-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 6.63405 DISTAN 0.0000185 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000168 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9103 Expected 0.0434 Next 0.0281 All 0.9077 :INFO : Bounds 0.617D-01 0.200D+00 0.356D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.701 RED 0.910 PRED 0.043 NEXT 0.028 :INFO : DMIXM and Projections 0.617D-01 0.281D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.185D-04 ANGLE= 133.4 DEGREES :DIRB : |BROYD|= 0.817D-04 |PRATT|= 0.865D-04 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.511 0.000 0.000 11.511 partial forces :FOR002: 2.ATOM 8.058 0.000 0.000 -8.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.652 -4.652 -4.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.645878594 6.645878594 6.645878594 partial forces :FGL002: 2.ATOM -4.652288221 -4.652288221 -4.652288221 partial forces ------- FeSi.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82228 *10**21 V / m**2 V20 TOT/SRF= 2.44417 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41114 0.00000 0.00000 -1.41114 0.00000 0.00000 0.00000 -1.41114 0.00000 0.00000 -1.41114 0.00000 0.00000 0.00000 2.82228 0.00000 0.00000 2.82228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07506 *10**21 V / m**2 V20 TOT/SRF= -2.66308 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 -3.07506 0.00000 0.00000 -3.07506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.267 0.000 0.000 115.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.996 0.000 0.000 -185.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609855E-03 :DEN : DENSITY INTEGRALS = -5375.608188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595076 -3.1595076 -3.1595076 -3.1555182 -3.1449255 :EIG00006: -3.1449255 -3.1449255 -3.1412489 -3.1412489 -3.1398954 :EIG00011: -3.1398954 -3.1398954 -0.1815576 0.2045859 0.2045859 :EIG00016: 0.2045859 0.4031509 0.4031509 0.4031509 0.5097642 :EIG00021: 0.5097642 0.5097642 0.5373215 0.5570869 0.5570869 :EIG00026: 0.5736243 0.5736243 0.5736243 0.6174578 0.6174578 :EIG00031: 0.6174578 0.7212459 0.7212459 0.7212459 0.7315793 :EIG00036: 0.7315793 0.7856696 0.7856696 0.7856696 0.9736989 :EIG00041: 0.9736989 0.9736989 1.0152186 1.0152186 1.0599427 :EIG00046: 1.0599427 1.0599427 1.1730312 1.2531323 1.2531323 :EIG00051: 1.2531323 1.3936907 1.3936907 1.3936907 1.4904853 :EIG00056: 1.5382080 1.5426531 1.5426531 1.5426531 1.8747261 :EIG00061: 1.8747261 2.0495318 2.0495318 2.0495318 2.1078214 :EIG00066: 2.1495483 2.1495483 2.2018777 2.2018777 2.2018777 :EIG00071: 2.3174188 2.3174188 2.3174188 2.4748030 2.4748030 :EIG00076: 2.4748030 2.5106661 2.5106661 2.5434632 2.5434632 :EIG00081: 2.5434632 2.7227966 2.7227966 2.7227966 2.7763967 :EIG00086: 2.8886026 2.8886026 2.8886027 2.9033532 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568908 0.599387 2.00000000 :BAN00027: 27 0.571517 0.624381 2.00000000 :BAN00028: 28 0.572403 0.625352 2.00000000 :BAN00029: 29 0.600654 0.683168 2.00000000 :BAN00030: 30 0.613662 0.684171 2.00000000 :BAN00031: 31 0.617458 0.688899 2.00000000 :BAN00032: 32 0.653636 0.721246 2.00000000 :BAN00033: 33 0.670691 0.721246 2.00000000 :BAN00034: 34 0.671263 0.730142 2.00000000 :BAN00035: 35 0.692289 0.737181 2.00000000 :BAN00036: 36 0.692648 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752385 0.787837 0.00000000 :BAN00039: 39 0.776852 0.883093 0.00000000 :BAN00040: 40 0.777400 0.973699 0.00000000 :BAN00041: 41 0.898931 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5919 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.672855 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236025 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353796625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1994266551 = 26.2799211794 sum_i Sigma_oo(i)*n(i)/2= 81.6703472133 *n/2= 81.794689491 :EORB -1.05698787078 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.752 0.000 0.000 -103.752 :1S 001: 1S -513.046858240 Ry :2S 001: 2S -58.979337480 Ry :2PP001: 2P* -50.680871225 Ry :2P 001: 2P -49.763502925 Ry :3S 001: 3S -5.640486758 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.941 0.000 0.000 177.941 :1S 002: 1S -130.049872001 Ry :2S 002: 2S -9.057642959 Ry :2PP002: 2P* -5.858702291 Ry :2P 002: 2P -5.811212674 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249757 0.000000 14883.083319 14889.333077 :RTO002: 2 7.325428 0.000000 1886.295133 1893.620561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0000792 for atom 1 spin 1) 0.0000602 :BIG check (qbig,qrms,qtot) 0.264D-04 0.446D-04 0.602D-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 6.63403 DISTAN 0.0000202 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000185 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0965 Expected 0.0281 Next 0.0195 All 1.0988 :INFO : Bounds 0.562D-01 0.200D+00 0.512D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.727 RED 1.096 PRED 0.028 NEXT 0.020 :INFO : DMIXM and Projections 0.562D-01 0.195D-01 :DIRP : |BROYD|= 0.557D-04 |PRATT|= 0.185D-04 ANGLE= 126.6 DEGREES :DIRB : |BROYD|= 0.215D-03 |PRATT|= 0.865D-04 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.515 0.000 0.000 11.515 partial forces :FOR002: 2.ATOM 8.055 0.000 0.000 -8.055 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.648 6.648 6.648 partial forces :FCA002: 2.ATOM -4.651 -4.651 -4.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648187995 6.648187995 6.648187995 partial forces :FGL002: 2.ATOM -4.650556170 -4.650556170 -4.650556170 partial forces ------- FeSi.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82396 *10**21 V / m**2 V20 TOT/SRF= 2.44562 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41198 0.00000 0.00000 -1.41198 0.00000 0.00000 0.00000 -1.41198 0.00000 0.00000 -1.41198 0.00000 0.00000 0.00000 2.82396 0.00000 0.00000 2.82396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07514 *10**21 V / m**2 V20 TOT/SRF= -2.66315 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53757 0.00000 0.00000 1.53757 0.00000 0.00000 0.00000 1.53757 0.00000 0.00000 1.53757 0.00000 0.00000 0.00000 -3.07514 0.00000 0.00000 -3.07514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.277 0.000 0.000 115.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.995 0.000 0.000 -185.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609900E-03 :DEN : DENSITY INTEGRALS = -5375.608278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595105 -3.1595105 -3.1595105 -3.1555212 -3.1449225 :EIG00006: -3.1449225 -3.1449225 -3.1412459 -3.1412459 -3.1398924 :EIG00011: -3.1398924 -3.1398924 -0.1815578 0.2045858 0.2045858 :EIG00016: 0.2045858 0.4031511 0.4031511 0.4031511 0.5097633 :EIG00021: 0.5097633 0.5097633 0.5373202 0.5570869 0.5570869 :EIG00026: 0.5736258 0.5736258 0.5736258 0.6174593 0.6174593 :EIG00031: 0.6174593 0.7212466 0.7212466 0.7212466 0.7315823 :EIG00036: 0.7315823 0.7856693 0.7856693 0.7856693 0.9736981 :EIG00041: 0.9736981 0.9736981 1.0152189 1.0152189 1.0599441 :EIG00046: 1.0599441 1.0599441 1.1730311 1.2531326 1.2531326 :EIG00051: 1.2531326 1.3936907 1.3936907 1.3936907 1.4904845 :EIG00056: 1.5382079 1.5426534 1.5426534 1.5426534 1.8747263 :EIG00061: 1.8747263 2.0495316 2.0495316 2.0495316 2.1078204 :EIG00066: 2.1495481 2.1495481 2.2018774 2.2018774 2.2018774 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106661 2.5106661 2.5434635 2.5434635 :EIG00081: 2.5434635 2.7227970 2.7227970 2.7227970 2.7763970 :EIG00086: 2.8886027 2.8886027 2.8886027 2.9033526 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568909 0.599388 2.00000000 :BAN00027: 27 0.571518 0.624382 2.00000000 :BAN00028: 28 0.572404 0.625352 2.00000000 :BAN00029: 29 0.600655 0.683171 2.00000000 :BAN00030: 30 0.613663 0.684174 2.00000000 :BAN00031: 31 0.617459 0.688901 2.00000000 :BAN00032: 32 0.653636 0.721247 2.00000000 :BAN00033: 33 0.670692 0.721247 2.00000000 :BAN00034: 34 0.671263 0.730145 2.00000000 :BAN00035: 35 0.692289 0.737182 2.00000000 :BAN00036: 36 0.692649 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752385 0.787837 0.00000000 :BAN00039: 39 0.776853 0.883094 0.00000000 :BAN00040: 40 0.777401 0.973698 0.00000000 :BAN00041: 41 0.898932 1.152155 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5918 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.671704 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236004 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353749778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1994266551 = 26.2799211794 sum_i Sigma_oo(i)*n(i)/2= 81.6703472133 *n/2= 81.794689491 :EORB -1.05698787078 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.761 0.000 0.000 -103.761 :1S 001: 1S -513.046857581 Ry :2S 001: 2S -58.979336174 Ry :2PP001: 2P* -50.680869994 Ry :2P 001: 2P -49.763501687 Ry :3S 001: 3S -5.640485663 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.934 0.000 0.000 177.934 :1S 002: 1S -130.049872420 Ry :2S 002: 2S -9.057643080 Ry :2PP002: 2P* -5.858702438 Ry :2P 002: 2P -5.811212820 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249759 0.000000 14883.083317 14889.333076 :RTO002: 2 7.325432 0.000000 1886.295135 1893.620567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0000732 for atom 1 spin 1) 0.0000564 :BIG check (qbig,qrms,qtot) 0.244D-04 0.416D-04 0.564D-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 6.63397 DISTAN 0.0000219 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000198 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0769 Expected 0.0195 Next 0.0219 All 1.0705 :INFO : Bounds 0.525D-01 0.200D+00 0.457D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.771 RED 1.077 PRED 0.020 NEXT 0.022 :INFO : DMIXM and Projections 0.525D-01 0.219D-01 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.190D-04 ANGLE= 150.4 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.866D-04 ANGLE= 149.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724587 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.516 0.000 0.000 11.516 partial forces :FOR002: 2.ATOM 8.061 0.000 0.000 -8.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.649 6.649 6.649 partial forces :FCA002: 2.ATOM -4.654 -4.654 -4.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648765345 6.648765345 6.648765345 partial forces :FGL002: 2.ATOM -4.654020272 -4.654020272 -4.654020272 partial forces ------- FeSi.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82446 *10**21 V / m**2 V20 TOT/SRF= 2.44605 0.10887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41223 0.00000 0.00000 -1.41223 0.00000 0.00000 0.00000 -1.41223 0.00000 0.00000 -1.41223 0.00000 0.00000 0.00000 2.82446 0.00000 0.00000 2.82446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07519 *10**21 V / m**2 V20 TOT/SRF= -2.66319 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 -3.07519 0.00000 0.00000 -3.07519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.278 0.000 0.000 115.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.992 0.000 0.000 -185.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609924E-03 :DEN : DENSITY INTEGRALS = -5375.608264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595120 -3.1595120 -3.1595120 -3.1555227 -3.1449222 :EIG00006: -3.1449222 -3.1449222 -3.1412457 -3.1412457 -3.1398922 :EIG00011: -3.1398922 -3.1398922 -0.1815578 0.2045858 0.2045858 :EIG00016: 0.2045858 0.4031511 0.4031511 0.4031511 0.5097629 :EIG00021: 0.5097629 0.5097629 0.5373194 0.5570867 0.5570867 :EIG00026: 0.5736259 0.5736259 0.5736259 0.6174595 0.6174595 :EIG00031: 0.6174595 0.7212464 0.7212464 0.7212464 0.7315826 :EIG00036: 0.7315826 0.7856688 0.7856688 0.7856688 0.9736977 :EIG00041: 0.9736977 0.9736977 1.0152188 1.0152188 1.0599443 :EIG00046: 1.0599443 1.0599443 1.1730310 1.2531326 1.2531326 :EIG00051: 1.2531326 1.3936908 1.3936908 1.3936908 1.4904843 :EIG00056: 1.5382078 1.5426535 1.5426535 1.5426535 1.8747265 :EIG00061: 1.8747265 2.0495317 2.0495317 2.0495317 2.1078200 :EIG00066: 2.1495482 2.1495482 2.2018774 2.2018774 2.2018774 :EIG00071: 2.3174191 2.3174191 2.3174191 2.4748033 2.4748033 :EIG00076: 2.4748033 2.5106662 2.5106662 2.5434636 2.5434636 :EIG00081: 2.5434636 2.7227971 2.7227971 2.7227971 2.7763971 :EIG00086: 2.8886027 2.8886027 2.8886027 2.9033525 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568909 0.599388 2.00000000 :BAN00027: 27 0.571518 0.624382 2.00000000 :BAN00028: 28 0.572404 0.625352 2.00000000 :BAN00029: 29 0.600655 0.683171 2.00000000 :BAN00030: 30 0.613662 0.684174 2.00000000 :BAN00031: 31 0.617459 0.688901 2.00000000 :BAN00032: 32 0.653635 0.721246 2.00000000 :BAN00033: 33 0.670691 0.721246 2.00000000 :BAN00034: 34 0.671263 0.730145 2.00000000 :BAN00035: 35 0.692288 0.737182 2.00000000 :BAN00036: 36 0.692648 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752385 0.787837 0.00000000 :BAN00039: 39 0.776853 0.883093 0.00000000 :BAN00040: 40 0.777401 0.973698 0.00000000 :BAN00041: 41 0.898932 1.152155 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.655091 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235878 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353865704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2015546854 = 26.2802037653 sum_i Sigma_oo(i)*n(i)/2= 81.6721185878 *n/2= 81.7978639279 :EORB -1.05729550869 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.763 0.000 0.000 -103.763 :1S 001: 1S -513.046858031 Ry :2S 001: 2S -58.979336503 Ry :2PP001: 2P* -50.680870338 Ry :2P 001: 2P -49.763502030 Ry :3S 001: 3S -5.640486010 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.928 0.000 0.000 177.928 :1S 002: 1S -130.049872011 Ry :2S 002: 2S -9.057642648 Ry :2PP002: 2P* -5.858702010 Ry :2P 002: 2P -5.811212392 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249835 0.000000 14883.083316 14889.333151 :RTO002: 2 7.325495 0.000000 1886.295134 1893.620629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000475 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.158D-04 0.239D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63394 DISTAN 0.0000257 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000201 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0953 Expected 0.0219 Next 0.0273 All 1.0234 :INFO : Bounds 0.513D-01 0.200D+00 0.367D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.787 RED 1.095 PRED 0.022 NEXT 0.027 :INFO : DMIXM and Projections 0.513D-01 0.273D-01 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.218D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.866D-04 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.515 0.000 0.000 11.515 partial forces :FOR002: 2.ATOM 8.064 0.000 0.000 -8.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.648 6.648 6.648 partial forces :FCA002: 2.ATOM -4.656 -4.656 -4.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648187995 6.648187995 6.648187995 partial forces :FGL002: 2.ATOM -4.655752322 -4.655752322 -4.655752322 partial forces ------- FeSi.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82354 *10**21 V / m**2 V20 TOT/SRF= 2.44526 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41177 0.00000 0.00000 -1.41177 0.00000 0.00000 0.00000 -1.41177 0.00000 0.00000 -1.41177 0.00000 0.00000 0.00000 2.82354 0.00000 0.00000 2.82354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07516 *10**21 V / m**2 V20 TOT/SRF= -2.66316 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53758 0.00000 0.00000 1.53758 0.00000 0.00000 0.00000 1.53758 0.00000 0.00000 1.53758 0.00000 0.00000 0.00000 -3.07516 0.00000 0.00000 -3.07516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.270 0.000 0.000 115.270 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.004 0.000 0.000 -186.004 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609886E-03 :DEN : DENSITY INTEGRALS = -5375.608253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595104 -3.1595104 -3.1595104 -3.1555210 -3.1449240 :EIG00006: -3.1449240 -3.1449240 -3.1412475 -3.1412475 -3.1398940 :EIG00011: -3.1398940 -3.1398940 -0.1815576 0.2045859 0.2045859 :EIG00016: 0.2045859 0.4031511 0.4031511 0.4031511 0.5097632 :EIG00021: 0.5097632 0.5097632 0.5373201 0.5570867 0.5570867 :EIG00026: 0.5736250 0.5736250 0.5736250 0.6174585 0.6174585 :EIG00031: 0.6174585 0.7212460 0.7212460 0.7212460 0.7315809 :EIG00036: 0.7315809 0.7856688 0.7856688 0.7856688 0.9736981 :EIG00041: 0.9736981 0.9736981 1.0152187 1.0152187 1.0599435 :EIG00046: 1.0599435 1.0599435 1.1730311 1.2531326 1.2531326 :EIG00051: 1.2531326 1.3936909 1.3936909 1.3936909 1.4904848 :EIG00056: 1.5382079 1.5426533 1.5426533 1.5426533 1.8747264 :EIG00061: 1.8747264 2.0495317 2.0495317 2.0495317 2.1078204 :EIG00066: 2.1495484 2.1495484 2.2018777 2.2018777 2.2018777 :EIG00071: 2.3174191 2.3174191 2.3174191 2.4748033 2.4748033 :EIG00076: 2.4748033 2.5106663 2.5106663 2.5434635 2.5434635 :EIG00081: 2.5434635 2.7227970 2.7227970 2.7227970 2.7763971 :EIG00086: 2.8886026 2.8886026 2.8886026 2.9033528 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568909 0.599388 2.00000000 :BAN00027: 27 0.571518 0.624381 2.00000000 :BAN00028: 28 0.572404 0.625352 2.00000000 :BAN00029: 29 0.600654 0.683170 2.00000000 :BAN00030: 30 0.613662 0.684173 2.00000000 :BAN00031: 31 0.617459 0.688900 2.00000000 :BAN00032: 32 0.653635 0.721246 2.00000000 :BAN00033: 33 0.670691 0.721246 2.00000000 :BAN00034: 34 0.671263 0.730143 2.00000000 :BAN00035: 35 0.692288 0.737181 2.00000000 :BAN00036: 36 0.692648 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752384 0.787837 0.00000000 :BAN00039: 39 0.776852 0.883093 0.00000000 :BAN00040: 40 0.777400 0.973698 0.00000000 :BAN00041: 41 0.898932 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.655769 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235889 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353894486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2015546854 = 26.2802037653 sum_i Sigma_oo(i)*n(i)/2= 81.6721185878 *n/2= 81.7978639279 :EORB -1.05729550869 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.759 0.000 0.000 -103.759 :1S 001: 1S -513.046857945 Ry :2S 001: 2S -58.979336953 Ry :2PP001: 2P* -50.680870718 Ry :2P 001: 2P -49.763502416 Ry :3S 001: 3S -5.640486690 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.942 0.000 0.000 177.942 :1S 002: 1S -130.049870722 Ry :2S 002: 2S -9.057641939 Ry :2PP002: 2P* -5.858701257 Ry :2P 002: 2P -5.811211641 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249835 0.000000 14883.083311 14889.333146 :RTO002: 2 7.325490 0.000000 1886.295130 1893.620620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000438 for atom 1 spin 1) 0.0000248 :BIG check (qbig,qrms,qtot) 0.146D-04 0.221D-04 0.248D-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 6.63397 DISTAN 0.0000238 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000185 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9258 Expected 0.0273 Next 0.0250 All 0.9242 :INFO : Bounds 0.555D-01 0.200D+00 0.400D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 0.926 PRED 0.027 NEXT 0.025 :INFO : DMIXM and Projections 0.555D-01 0.250D-01 :DIRP : |BROYD|= 0.190D-04 |PRATT|= 0.221D-04 ANGLE= 149.8 DEGREES :DIRB : |BROYD|= 0.743D-04 |PRATT|= 0.867D-04 ANGLE= 162.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.511 0.000 0.000 11.511 partial forces :FOR002: 2.ATOM 8.062 0.000 0.000 -8.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.655 -4.655 -4.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.645878594 6.645878594 6.645878594 partial forces :FGL002: 2.ATOM -4.654597622 -4.654597622 -4.654597622 partial forces ------- FeSi.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82424 *10**21 V / m**2 V20 TOT/SRF= 2.44586 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41212 0.00000 0.00000 -1.41212 0.00000 0.00000 0.00000 -1.41212 0.00000 0.00000 -1.41212 0.00000 0.00000 0.00000 2.82424 0.00000 0.00000 2.82424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07517 *10**21 V / m**2 V20 TOT/SRF= -2.66317 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53758 0.00000 0.00000 1.53758 0.00000 0.00000 0.00000 1.53758 0.00000 0.00000 1.53758 0.00000 0.00000 0.00000 -3.07517 0.00000 0.00000 -3.07517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.274 0.000 0.000 115.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.994 0.000 0.000 -185.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609918E-03 :DEN : DENSITY INTEGRALS = -5375.608295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595114 -3.1595114 -3.1595114 -3.1555221 -3.1449222 :EIG00006: -3.1449222 -3.1449222 -3.1412456 -3.1412456 -3.1398921 :EIG00011: -3.1398921 -3.1398921 -0.1815578 0.2045858 0.2045858 :EIG00016: 0.2045858 0.4031511 0.4031511 0.4031511 0.5097631 :EIG00021: 0.5097631 0.5097631 0.5373198 0.5570868 0.5570868 :EIG00026: 0.5736260 0.5736260 0.5736260 0.6174595 0.6174595 :EIG00031: 0.6174595 0.7212465 0.7212465 0.7212465 0.7315826 :EIG00036: 0.7315826 0.7856690 0.7856690 0.7856690 0.9736979 :EIG00041: 0.9736979 0.9736979 1.0152189 1.0152189 1.0599443 :EIG00046: 1.0599443 1.0599443 1.1730311 1.2531327 1.2531327 :EIG00051: 1.2531327 1.3936908 1.3936908 1.3936908 1.4904844 :EIG00056: 1.5382079 1.5426535 1.5426535 1.5426535 1.8747265 :EIG00061: 1.8747265 2.0495317 2.0495317 2.0495317 2.1078201 :EIG00066: 2.1495482 2.1495482 2.2018774 2.2018774 2.2018774 :EIG00071: 2.3174191 2.3174191 2.3174191 2.4748033 2.4748033 :EIG00076: 2.4748033 2.5106662 2.5106662 2.5434636 2.5434636 :EIG00081: 2.5434636 2.7227971 2.7227971 2.7227971 2.7763970 :EIG00086: 2.8886027 2.8886027 2.8886027 2.9033526 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568909 0.599388 2.00000000 :BAN00027: 27 0.571518 0.624382 2.00000000 :BAN00028: 28 0.572404 0.625352 2.00000000 :BAN00029: 29 0.600655 0.683171 2.00000000 :BAN00030: 30 0.613663 0.684174 2.00000000 :BAN00031: 31 0.617459 0.688901 2.00000000 :BAN00032: 32 0.653636 0.721247 2.00000000 :BAN00033: 33 0.670692 0.721247 2.00000000 :BAN00034: 34 0.671263 0.730145 2.00000000 :BAN00035: 35 0.692288 0.737182 2.00000000 :BAN00036: 36 0.692649 0.739924 2.00000000 :BAN00037: 37 0.747279 0.786393 0.00000000 :BAN00038: 38 0.752385 0.787837 0.00000000 :BAN00039: 39 0.776853 0.883093 0.00000000 :BAN00040: 40 0.777401 0.973698 0.00000000 :BAN00041: 41 0.898932 1.152155 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.655191 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235878 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353855614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2015546854 = 26.2802037653 sum_i Sigma_oo(i)*n(i)/2= 81.6721185878 *n/2= 81.7978639279 :EORB -1.05729550869 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.759 0.000 0.000 -103.759 :1S 001: 1S -513.046857427 Ry :2S 001: 2S -58.979336068 Ry :2PP001: 2P* -50.680869879 Ry :2P 001: 2P -49.763501573 Ry :3S 001: 3S -5.640485770 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.932 0.000 0.000 177.932 :1S 002: 1S -130.049871883 Ry :2S 002: 2S -9.057642678 Ry :2PP002: 2P* -5.858702027 Ry :2P 002: 2P -5.811212410 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249835 0.000000 14883.083311 14889.333146 :RTO002: 2 7.325496 0.000000 1886.295133 1893.620628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000485 for atom 1 spin 1) 0.0000267 :BIG check (qbig,qrms,qtot) 0.162D-04 0.244D-04 0.267D-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 6.63395 DISTAN 0.0000250 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000196 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0549 Expected 0.0250 Next 0.0215 All 1.0579 :INFO : Bounds 0.525D-01 0.200D+00 0.466D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 1.055 PRED 0.025 NEXT 0.021 :INFO : DMIXM and Projections 0.525D-01 0.215D-01 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.223D-04 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.586D-04 |PRATT|= 0.867D-04 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.515 0.000 0.000 11.515 partial forces :FOR002: 2.ATOM 8.062 0.000 0.000 -8.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.648 6.648 6.648 partial forces :FCA002: 2.ATOM -4.655 -4.655 -4.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648187995 6.648187995 6.648187995 partial forces :FGL002: 2.ATOM -4.654597622 -4.654597622 -4.654597622 partial forces ------- FeSi.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82347 *10**21 V / m**2 V20 TOT/SRF= 2.44520 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41173 0.00000 0.00000 -1.41173 0.00000 0.00000 0.00000 -1.41173 0.00000 0.00000 -1.41173 0.00000 0.00000 0.00000 2.82347 0.00000 0.00000 2.82347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07518 *10**21 V / m**2 V20 TOT/SRF= -2.66319 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 -3.07518 0.00000 0.00000 -3.07518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.282 0.000 0.000 115.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.993 0.000 0.000 -185.993 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609884E-03 :DEN : DENSITY INTEGRALS = -5375.608084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595110 -3.1595110 -3.1595110 -3.1555217 -3.1449256 :EIG00006: -3.1449256 -3.1449256 -3.1412491 -3.1412491 -3.1398955 :EIG00011: -3.1398955 -3.1398955 -0.1815575 0.2045859 0.2045859 :EIG00016: 0.2045859 0.4031509 0.4031509 0.4031509 0.5097629 :EIG00021: 0.5097629 0.5097629 0.5373196 0.5570862 0.5570862 :EIG00026: 0.5736241 0.5736241 0.5736241 0.6174578 0.6174578 :EIG00031: 0.6174578 0.7212450 0.7212450 0.7212450 0.7315795 :EIG00036: 0.7315795 0.7856682 0.7856682 0.7856682 0.9736979 :EIG00041: 0.9736979 0.9736979 1.0152182 1.0152182 1.0599428 :EIG00046: 1.0599428 1.0599428 1.1730309 1.2531322 1.2531322 :EIG00051: 1.2531322 1.3936909 1.3936909 1.3936909 1.4904847 :EIG00056: 1.5382078 1.5426532 1.5426532 1.5426532 1.8747264 :EIG00061: 1.8747264 2.0495318 2.0495318 2.0495318 2.1078205 :EIG00066: 2.1495485 2.1495485 2.2018778 2.2018778 2.2018778 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106664 2.5106664 2.5434633 2.5434634 :EIG00081: 2.5434634 2.7227969 2.7227969 2.7227969 2.7763970 :EIG00086: 2.8886025 2.8886025 2.8886025 2.9033528 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568908 0.599387 2.00000000 :BAN00027: 27 0.571517 0.624381 2.00000000 :BAN00028: 28 0.572403 0.625351 2.00000000 :BAN00029: 29 0.600653 0.683168 2.00000000 :BAN00030: 30 0.613662 0.684171 2.00000000 :BAN00031: 31 0.617458 0.688899 2.00000000 :BAN00032: 32 0.653634 0.721245 2.00000000 :BAN00033: 33 0.670690 0.721245 2.00000000 :BAN00034: 34 0.671262 0.730142 2.00000000 :BAN00035: 35 0.692287 0.737180 2.00000000 :BAN00036: 36 0.692647 0.739923 2.00000000 :BAN00037: 37 0.747278 0.786392 0.00000000 :BAN00038: 38 0.752383 0.787836 0.00000000 :BAN00039: 39 0.776851 0.883093 0.00000000 :BAN00040: 40 0.777399 0.973698 0.00000000 :BAN00041: 41 0.898931 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.655963 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1513 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235899 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353950480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2015546854 = 26.2802037653 sum_i Sigma_oo(i)*n(i)/2= 81.6721185878 *n/2= 81.7978639279 :EORB -1.05729550869 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.765 0.000 0.000 -103.765 :1S 001: 1S -513.046860490 Ry :2S 001: 2S -58.979339181 Ry :2PP001: 2P* -50.680873001 Ry :2P 001: 2P -49.763504694 Ry :3S 001: 3S -5.640488010 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.931 0.000 0.000 177.931 :1S 002: 1S -130.049871451 Ry :2S 002: 2S -9.057642089 Ry :2PP002: 2P* -5.858701451 Ry :2P 002: 2P -5.811211833 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249833 0.000000 14883.083331 14889.333164 :RTO002: 2 7.325485 0.000000 1886.295136 1893.620621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0000375 for atom 1 spin 1) 0.0000224 :BIG check (qbig,qrms,qtot) 0.125D-04 0.191D-04 0.224D-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 6.63394 DISTAN 0.0000242 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000188 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9640 Expected 0.0215 Next 0.0222 All 0.9609 :INFO : Bounds 0.546D-01 0.200D+00 0.451D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.964 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.546D-01 0.222D-01 :DIRP : |BROYD|= 0.431D-05 |PRATT|= 0.227D-04 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.152D-04 |PRATT|= 0.868D-04 ANGLE= 124.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725000 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.517 0.000 0.000 11.517 partial forces :FOR002: 2.ATOM 8.062 0.000 0.000 -8.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.649 6.649 6.649 partial forces :FCA002: 2.ATOM -4.655 -4.655 -4.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.649342695 6.649342695 6.649342695 partial forces :FGL002: 2.ATOM -4.654597622 -4.654597622 -4.654597622 partial forces ------- FeSi.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82361 *10**21 V / m**2 V20 TOT/SRF= 2.44532 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41180 0.00000 0.00000 -1.41180 0.00000 0.00000 0.00000 -1.41180 0.00000 0.00000 -1.41180 0.00000 0.00000 0.00000 2.82361 0.00000 0.00000 2.82361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07518 *10**21 V / m**2 V20 TOT/SRF= -2.66318 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 1.53759 0.00000 0.00000 1.53759 0.00000 0.00000 0.00000 -3.07518 0.00000 0.00000 -3.07518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.279 0.000 0.000 115.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.991 0.000 0.000 -185.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609898E-03 :DEN : DENSITY INTEGRALS = -5375.608131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595110 -3.1595110 -3.1595110 -3.1555217 -3.1449249 :EIG00006: -3.1449249 -3.1449249 -3.1412483 -3.1412483 -3.1398948 :EIG00011: -3.1398948 -3.1398948 -0.1815576 0.2045859 0.2045859 :EIG00016: 0.2045859 0.4031509 0.4031509 0.4031509 0.5097630 :EIG00021: 0.5097630 0.5097630 0.5373197 0.5570864 0.5570864 :EIG00026: 0.5736245 0.5736245 0.5736245 0.6174582 0.6174582 :EIG00031: 0.6174582 0.7212454 0.7212454 0.7212454 0.7315802 :EIG00036: 0.7315802 0.7856684 0.7856684 0.7856684 0.9736979 :EIG00041: 0.9736979 0.9736979 1.0152184 1.0152184 1.0599432 :EIG00046: 1.0599432 1.0599432 1.1730309 1.2531323 1.2531323 :EIG00051: 1.2531323 1.3936909 1.3936909 1.3936909 1.4904847 :EIG00056: 1.5382078 1.5426533 1.5426533 1.5426533 1.8747264 :EIG00061: 1.8747264 2.0495318 2.0495318 2.0495318 2.1078205 :EIG00066: 2.1495484 2.1495484 2.2018777 2.2018777 2.2018777 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748032 2.4748032 :EIG00076: 2.4748032 2.5106664 2.5106664 2.5434634 2.5434634 :EIG00081: 2.5434634 2.7227969 2.7227969 2.7227969 2.7763970 :EIG00086: 2.8886025 2.8886025 2.8886026 2.9033528 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568908 0.599387 2.00000000 :BAN00027: 27 0.571517 0.624381 2.00000000 :BAN00028: 28 0.572403 0.625351 2.00000000 :BAN00029: 29 0.600654 0.683169 2.00000000 :BAN00030: 30 0.613662 0.684172 2.00000000 :BAN00031: 31 0.617458 0.688899 2.00000000 :BAN00032: 32 0.653635 0.721245 2.00000000 :BAN00033: 33 0.670690 0.721245 2.00000000 :BAN00034: 34 0.671262 0.730143 2.00000000 :BAN00035: 35 0.692288 0.737181 2.00000000 :BAN00036: 36 0.692647 0.739923 2.00000000 :BAN00037: 37 0.747278 0.786392 0.00000000 :BAN00038: 38 0.752384 0.787836 0.00000000 :BAN00039: 39 0.776852 0.883093 0.00000000 :BAN00040: 40 0.777400 0.973698 0.00000000 :BAN00041: 41 0.898931 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73992 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4231 2.5916 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1721 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.665646 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235395 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353292344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2029773122 = 26.2805431005 sum_i Sigma_oo(i)*n(i)/2= 81.6739335988 *n/2= 81.7938079485 :EORB -1.05568482802 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.763 0.000 0.000 -103.763 :1S 001: 1S -513.046859817 Ry :2S 001: 2S -58.979338487 Ry :2PP001: 2P* -50.680872306 Ry :2P 001: 2P -49.763503999 Ry :3S 001: 3S -5.640487499 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.930 0.000 0.000 177.930 :1S 002: 1S -130.049871572 Ry :2S 002: 2S -9.057642230 Ry :2PP002: 2P* -5.858701590 Ry :2P 002: 2P -5.811211972 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249937 0.000000 14883.083329 14889.333266 :RTO002: 2 7.325636 0.000000 1886.295135 1893.620771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0000340 for atom 1 spin 1) 0.0000231 :BIG check (qbig,qrms,qtot) 0.113D-04 0.181D-04 0.231D-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 6.63395 DISTAN 0.0000214 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000119 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.7676 Expected 0.0222 Next 0.2253 All 0.6514 :INFO : Bounds 0.838D-01 0.200D+00 0.444D+00 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 3.847 RED 0.768 PRED 0.022 NEXT 0.225 :INFO : DMIXM and Projections 0.838D-01 0.225D+00 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.302D-04 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.867D-04 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.516 0.000 0.000 11.516 partial forces :FOR002: 2.ATOM 8.061 0.000 0.000 -8.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.649 6.649 6.649 partial forces :FCA002: 2.ATOM -4.654 -4.654 -4.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648765345 6.648765345 6.648765345 partial forces :FGL002: 2.ATOM -4.654020272 -4.654020272 -4.654020272 partial forces ------- FeSi.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82067 *10**21 V / m**2 V20 TOT/SRF= 2.44277 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41034 0.00000 0.00000 -1.41034 0.00000 0.00000 0.00000 -1.41034 0.00000 0.00000 -1.41034 0.00000 0.00000 0.00000 2.82067 0.00000 0.00000 2.82067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07473 *10**21 V / m**2 V20 TOT/SRF= -2.66279 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53736 0.00000 0.00000 1.53736 0.00000 0.00000 0.00000 1.53736 0.00000 0.00000 1.53736 0.00000 0.00000 0.00000 -3.07473 0.00000 0.00000 -3.07473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.236 0.000 0.000 115.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.084 0.000 0.000 -186.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609587E-03 :DEN : DENSITY INTEGRALS = -5375.608759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595002 -3.1595002 -3.1595002 -3.1555108 -3.1449221 :EIG00006: -3.1449221 -3.1449221 -3.1412456 -3.1412456 -3.1398920 :EIG00011: -3.1398920 -3.1398920 -0.1815581 0.2045857 0.2045857 :EIG00016: 0.2045857 0.4031515 0.4031515 0.4031515 0.5097665 :EIG00021: 0.5097665 0.5097665 0.5373263 0.5570887 0.5570887 :EIG00026: 0.5736264 0.5736264 0.5736264 0.6174592 0.6174592 :EIG00031: 0.6174592 0.7212496 0.7212496 0.7212496 0.7315820 :EIG00036: 0.7315820 0.7856731 0.7856731 0.7856731 0.9737011 :EIG00041: 0.9737011 0.9737011 1.0152199 1.0152199 1.0599438 :EIG00046: 1.0599438 1.0599438 1.1730325 1.2531336 1.2531336 :EIG00051: 1.2531336 1.3936900 1.3936900 1.3936900 1.4904865 :EIG00056: 1.5382086 1.5426530 1.5426530 1.5426530 1.8747256 :EIG00061: 1.8747256 2.0495313 2.0495313 2.0495313 2.1078223 :EIG00066: 2.1495476 2.1495476 2.2018772 2.2018772 2.2018772 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748030 2.4748030 :EIG00076: 2.4748030 2.5106651 2.5106651 2.5434633 2.5434633 :EIG00081: 2.5434633 2.7227967 2.7227967 2.7227967 2.7763967 :EIG00086: 2.8886029 2.8886029 2.8886029 2.9033532 2.9310395 :EIG00091: 2.9310395 2.9310395 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568911 0.599389 2.00000000 :BAN00027: 27 0.571520 0.624385 2.00000000 :BAN00028: 28 0.572406 0.625355 2.00000000 :BAN00029: 29 0.600656 0.683171 2.00000000 :BAN00030: 30 0.613664 0.684174 2.00000000 :BAN00031: 31 0.617459 0.688903 2.00000000 :BAN00032: 32 0.653639 0.721250 2.00000000 :BAN00033: 33 0.670695 0.721250 2.00000000 :BAN00034: 34 0.671266 0.730145 2.00000000 :BAN00035: 35 0.692294 0.737184 2.00000000 :BAN00036: 36 0.692652 0.739927 2.00000000 :BAN00037: 37 0.747283 0.786396 0.00000000 :BAN00038: 38 0.752388 0.787840 0.00000000 :BAN00039: 39 0.776855 0.883095 0.00000000 :BAN00040: 40 0.777404 0.973701 0.00000000 :BAN00041: 41 0.898934 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73993 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4231 2.5916 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1720 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.667099 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840806 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235390 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353056917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2029773122 = 26.2805431005 sum_i Sigma_oo(i)*n(i)/2= 81.6739335988 *n/2= 81.7938079485 :EORB -1.05568482802 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.735 0.000 0.000 -103.735 :1S 001: 1S -513.046848179 Ry :2S 001: 2S -58.979329470 Ry :2PP001: 2P* -50.680862908 Ry :2P 001: 2P -49.763494635 Ry :3S 001: 3S -5.640481848 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.034 0.000 0.000 178.034 :1S 002: 1S -130.049870397 Ry :2S 002: 2S -9.057643837 Ry :2PP002: 2P* -5.858702976 Ry :2P 002: 2P -5.811213366 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249940 0.000000 14883.083239 14889.333180 :RTO002: 2 7.325665 0.000000 1886.295113 1893.620777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0000401 for atom 1 spin 1) 0.0000343 :BIG check (qbig,qrms,qtot) 0.134D-04 0.246D-04 0.343D-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 6.63428 DISTAN 0.0000239 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000064 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.8775 Expected 0.2253 Next 0.3043 All 0.6201 :INFO : Bounds 0.135D+00 0.200D+00 0.329D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.467 RED 0.878 PRED 0.225 NEXT 0.304 :INFO : DMIXM and Projections 0.135D+00 0.304D+00 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.491D-04 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.523D-04 |PRATT|= 0.857D-04 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.501 0.000 0.000 11.501 partial forces :FOR002: 2.ATOM 8.050 0.000 0.000 -8.050 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.640 6.640 6.640 partial forces :FCA002: 2.ATOM -4.648 -4.648 -4.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640105092 6.640105092 6.640105092 partial forces :FGL002: 2.ATOM -4.647669419 -4.647669419 -4.647669419 partial forces ------- FeSi.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82126 *10**21 V / m**2 V20 TOT/SRF= 2.44328 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41063 0.00000 0.00000 -1.41063 0.00000 0.00000 0.00000 -1.41063 0.00000 0.00000 -1.41063 0.00000 0.00000 0.00000 2.82126 0.00000 0.00000 2.82126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07469 *10**21 V / m**2 V20 TOT/SRF= -2.66276 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53735 0.00000 0.00000 1.53735 0.00000 0.00000 0.00000 1.53735 0.00000 0.00000 1.53735 0.00000 0.00000 0.00000 -3.07469 0.00000 0.00000 -3.07469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.251 0.000 0.000 115.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.076 0.000 0.000 -186.076 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609524E-03 :DEN : DENSITY INTEGRALS = -5375.608790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595003 -3.1595003 -3.1595003 -3.1555109 -3.1449207 :EIG00006: -3.1449207 -3.1449207 -3.1412441 -3.1412441 -3.1398906 :EIG00011: -3.1398906 -3.1398906 -0.1815581 0.2045857 0.2045857 :EIG00016: 0.2045857 0.4031515 0.4031515 0.4031515 0.5097667 :EIG00021: 0.5097667 0.5097667 0.5373264 0.5570890 0.5570890 :EIG00026: 0.5736271 0.5736271 0.5736271 0.6174600 0.6174600 :EIG00031: 0.6174600 0.7212502 0.7212502 0.7212502 0.7315833 :EIG00036: 0.7315833 0.7856735 0.7856735 0.7856735 0.9737012 :EIG00041: 0.9737012 0.9737012 1.0152202 1.0152202 1.0599445 :EIG00046: 1.0599445 1.0599445 1.1730325 1.2531337 1.2531337 :EIG00051: 1.2531337 1.3936899 1.3936899 1.3936899 1.4904862 :EIG00056: 1.5382087 1.5426532 1.5426532 1.5426532 1.8747256 :EIG00061: 1.8747256 2.0495314 2.0495314 2.0495314 2.1078226 :EIG00066: 2.1495475 2.1495475 2.2018771 2.2018771 2.2018771 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748030 2.4748030 :EIG00076: 2.4748030 2.5106650 2.5106650 2.5434634 2.5434634 :EIG00081: 2.5434634 2.7227967 2.7227967 2.7227967 2.7763968 :EIG00086: 2.8886030 2.8886030 2.8886031 2.9033530 2.9310396 :EIG00091: 2.9310396 2.9310396 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568912 0.599390 2.00000000 :BAN00027: 27 0.571521 0.624385 2.00000000 :BAN00028: 28 0.572407 0.625355 2.00000000 :BAN00029: 29 0.600656 0.683172 2.00000000 :BAN00030: 30 0.613664 0.684175 2.00000000 :BAN00031: 31 0.617460 0.688904 2.00000000 :BAN00032: 32 0.653640 0.721250 2.00000000 :BAN00033: 33 0.670695 0.721250 2.00000000 :BAN00034: 34 0.671267 0.730146 2.00000000 :BAN00035: 35 0.692294 0.737185 2.00000000 :BAN00036: 36 0.692653 0.739928 2.00000000 :BAN00037: 37 0.747283 0.786396 0.00000000 :BAN00038: 38 0.752389 0.787841 0.00000000 :BAN00039: 39 0.776856 0.883096 0.00000000 :BAN00040: 40 0.777404 0.973701 0.00000000 :BAN00041: 41 0.898934 1.152156 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73993 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4231 2.5916 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1720 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.666799 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235394 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353016213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2029773122 = 26.2805431005 sum_i Sigma_oo(i)*n(i)/2= 81.6739335988 *n/2= 81.7938079485 :EORB -1.05568482802 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.737 0.000 0.000 -103.737 :1S 001: 1S -513.046848064 Ry :2S 001: 2S -58.979328643 Ry :2PP001: 2P* -50.680862168 Ry :2P 001: 2P -49.763493888 Ry :3S 001: 3S -5.640480873 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.026 0.000 0.000 178.026 :1S 002: 1S -130.049872103 Ry :2S 002: 2S -9.057644641 Ry :2PP002: 2P* -5.858703848 Ry :2P 002: 2P -5.811214235 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249942 0.000000 14883.083245 14889.333187 :RTO002: 2 7.325669 0.000000 1886.295121 1893.620790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0000422 for atom 1 spin 1) 0.0000363 :BIG check (qbig,qrms,qtot) 0.141D-04 0.260D-04 0.363D-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 6.63428 DISTAN 0.0000233 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000070 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0412 Expected 0.3043 Next 0.0570 All 1.0673 :INFO : Bounds 0.127D+00 0.200D+00 0.175D+01 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 3.223 RED 1.041 PRED 0.304 NEXT 0.057 :INFO : DMIXM and Projections 0.127D+00 0.570D-01 :DIRP : |BROYD|= 0.706D-04 |PRATT|= 0.416D-04 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.838D-04 ANGLE= 101.4 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.514 0.000 0.000 11.514 partial forces :FOR002: 2.ATOM 8.050 0.000 0.000 -8.050 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.648 6.648 6.648 partial forces :FCA002: 2.ATOM -4.648 -4.648 -4.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.647610645 6.647610645 6.647610645 partial forces :FGL002: 2.ATOM -4.647669419 -4.647669419 -4.647669419 partial forces ------- FeSi.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82373 *10**21 V / m**2 V20 TOT/SRF= 2.44542 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41186 0.00000 0.00000 -1.41186 0.00000 0.00000 0.00000 -1.41186 0.00000 0.00000 -1.41186 0.00000 0.00000 0.00000 2.82373 0.00000 0.00000 2.82373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38488E+00 :EFG002: EFG = -3.07458 *10**21 V / m**2 V20 TOT/SRF= -2.66266 0.05504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53729 0.00000 0.00000 1.53729 0.00000 0.00000 0.00000 1.53729 0.00000 0.00000 1.53729 0.00000 0.00000 0.00000 -3.07458 0.00000 0.00000 -3.07458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.305 0.000 0.000 115.305 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.027 0.000 0.000 -186.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609307E-03 :DEN : DENSITY INTEGRALS = -5375.608853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1595009 -3.1595009 -3.1595009 -3.1555115 -3.1449154 :EIG00006: -3.1449154 -3.1449154 -3.1412388 -3.1412388 -3.1398852 :EIG00011: -3.1398852 -3.1398852 -0.1815583 0.2045857 0.2045857 :EIG00016: 0.2045857 0.4031513 0.4031513 0.4031513 0.5097672 :EIG00021: 0.5097672 0.5097672 0.5373264 0.5570899 0.5570899 :EIG00026: 0.5736298 0.5736298 0.5736298 0.6174629 0.6174629 :EIG00031: 0.6174629 0.7212525 0.7212525 0.7212525 0.7315881 :EIG00036: 0.7315881 0.7856751 0.7856751 0.7856751 0.9737017 :EIG00041: 0.9737017 0.9737017 1.0152215 1.0152215 1.0599468 :EIG00046: 1.0599468 1.0599468 1.1730325 1.2531339 1.2531339 :EIG00051: 1.2531339 1.3936899 1.3936899 1.3936899 1.4904850 :EIG00056: 1.5382088 1.5426540 1.5426540 1.5426540 1.8747258 :EIG00061: 1.8747258 2.0495316 2.0495316 2.0495316 2.1078235 :EIG00066: 2.1495474 2.1495474 2.2018766 2.2018766 2.2018766 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748028 2.4748028 :EIG00076: 2.4748028 2.5106648 2.5106648 2.5434636 2.5434636 :EIG00081: 2.5434636 2.7227969 2.7227969 2.7227969 2.7763971 :EIG00086: 2.8886037 2.8886037 2.8886037 2.9033523 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568914 0.599392 2.00000000 :BAN00027: 27 0.571523 0.624387 2.00000000 :BAN00028: 28 0.572409 0.625357 2.00000000 :BAN00029: 29 0.600659 0.683176 2.00000000 :BAN00030: 30 0.613666 0.684179 2.00000000 :BAN00031: 31 0.617463 0.688907 2.00000000 :BAN00032: 32 0.653642 0.721252 2.00000000 :BAN00033: 33 0.670698 0.721252 2.00000000 :BAN00034: 34 0.671269 0.730151 2.00000000 :BAN00035: 35 0.692296 0.737188 2.00000000 :BAN00036: 36 0.692655 0.739930 2.00000000 :BAN00037: 37 0.747286 0.786398 0.00000000 :BAN00038: 38 0.752391 0.787842 0.00000000 :BAN00039: 39 0.776859 0.883098 0.00000000 :BAN00040: 40 0.777407 0.973702 0.00000000 :BAN00041: 41 0.898937 1.152155 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73993 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4231 2.5916 2.1574 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1476 0.0001 -3.1457 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4663 0.3721 6.1720 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.665602 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1504 0.0004 -3.1493 0.0002 -3.1487 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235412 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.352867475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2029773122 = 26.2805431005 sum_i Sigma_oo(i)*n(i)/2= 81.6739335988 *n/2= 81.7938079485 :EORB -1.05568482802 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.743 0.000 0.000 -103.743 :1S 001: 1S -513.046848989 Ry :2S 001: 2S -58.979326253 Ry :2PP001: 2P* -50.680860199 Ry :2P 001: 2P -49.763491881 Ry :3S 001: 3S -5.640477326 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.974 0.000 0.000 177.974 :1S 002: 1S -130.049879314 Ry :2S 002: 2S -9.057647866 Ry :2PP002: 2P* -5.858707373 Ry :2P 002: 2P -5.811217746 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249946 0.000000 14883.083286 14889.333232 :RTO002: 2 7.325686 0.000000 1886.295157 1893.620843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6937013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0000548 for atom 1 spin 1) 0.0000463 :BIG check (qbig,qrms,qtot) 0.183D-04 0.333D-04 0.463D-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 6.63429 DISTAN 0.0000206 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000094 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.1340 Expected 0.0570 Next 0.0380 All 1.2464 :INFO : Bounds 0.102D+00 0.200D+00 0.263D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.119 RED 1.134 PRED 0.057 NEXT 0.038 :INFO : DMIXM and Projections 0.102D+00 0.380D-01 :DIRP : |BROYD|= 0.389D-05 |PRATT|= 0.286D-04 ANGLE= 118.5 DEGREES :DIRB : |BROYD|= 0.115D-04 |PRATT|= 0.831D-04 ANGLE= 125.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6937001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.562 0.000 0.000 11.562 partial forces :FOR002: 2.ATOM 8.053 0.000 0.000 -8.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.675 6.675 6.675 partial forces :FCA002: 2.ATOM -4.649 -4.649 -4.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.675323456 6.675323456 6.675323456 partial forces :FGL002: 2.ATOM -4.649401470 -4.649401470 -4.649401470 partial forces