------- FeSi.scf0 -------- --------- :ITE751:751. 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 = 0.64189E+00 :EFG001: EFG = 2.81977 *10**21 V / m**2 V20 TOT/SRF= 2.44199 0.10859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40988 0.00000 0.00000 -1.40988 0.00000 0.00000 0.00000 -1.40988 0.00000 0.00000 -1.40988 0.00000 0.00000 0.00000 2.81977 0.00000 0.00000 2.81977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38675E+00 :EFG002: EFG = -3.05562 *10**21 V / m**2 V20 TOT/SRF= -2.64624 0.05665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52781 0.00000 0.00000 1.52781 0.00000 0.00000 0.00000 1.52781 0.00000 0.00000 1.52781 0.00000 0.00000 0.00000 -3.05562 0.00000 0.00000 -3.05562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 114.068 0.000 0.000 114.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.858 0.000 0.000 -186.858 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604588E-03 :DEN : DENSITY INTEGRALS = -5375.065473 (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 -0.84046 0.00000 -0.84046 v5,v5c,v5x -0.84046 0.00000 -0.84046 :VZERY:v0,v0c,v0x -0.84046 0.00000 -0.84046 v5,v5c,v5x -0.84046 0.00000 -0.84046 :VZERX:v0,v0c,v0x 0.14088 0.96592 -0.82504 v5,v5c,v5x 0.14088 0.96592 -0.82504 ------- 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)= -3.1670 E(BOTTOM)= -3.227 E(TOP)= -3.107 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: -3.1660649 -3.1660649 -3.1660649 -3.1620951 -3.1514900 :EIG00006: -3.1514900 -3.1514900 -3.1478295 -3.1478295 -3.1464817 :EIG00011: -3.1464817 -3.1464817 -0.1808742 0.2050128 0.2050128 :EIG00016: 0.2050128 0.4024509 0.4024509 0.4024509 0.5074988 :EIG00021: 0.5074988 0.5074988 0.5336758 0.5541907 0.5541907 :EIG00026: 0.5695950 0.5695950 0.5695950 0.6143679 0.6143679 :EIG00031: 0.6143679 0.7165465 0.7165465 0.7165465 0.7261110 :EIG00036: 0.7261110 0.7806815 0.7806815 0.7806815 0.9718945 :EIG00041: 0.9718945 0.9718945 1.0129751 1.0129751 1.0577098 :EIG00046: 1.0577098 1.0577098 1.1722447 1.2519673 1.2519673 :EIG00051: 1.2519673 1.3942609 1.3942609 1.3942609 1.4904234 :EIG00056: 1.5380475 1.5426018 1.5426018 1.5426018 1.8751636 :EIG00061: 1.8751636 2.0498977 2.0498977 2.0498977 2.1076658 :EIG00066: 2.1503382 2.1503382 2.2027681 2.2027681 2.2027681 :EIG00071: 2.3176908 2.3176908 2.3176908 2.4749768 2.4749769 :EIG00076: 2.4749769 2.5116444 2.5116444 2.5433572 2.5433572 :EIG00081: 2.5433572 2.7226031 2.7226031 2.7226031 2.7770086 :EIG00086: 2.8878228 2.8878228 2.8878228 2.9032961 2.9311603 :EIG00091: 2.9311603 2.9311603 ******************************************************** :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 0.565021 0.596140 2.00000000 :BAN00027: 27 0.567696 0.620025 2.00000000 :BAN00028: 28 0.568552 0.621036 2.00000000 :BAN00029: 29 0.597229 0.678349 2.00000000 :BAN00030: 30 0.611208 0.679335 2.00000000 :BAN00031: 31 0.614368 0.684000 2.00000000 :BAN00032: 32 0.648993 0.716546 2.00000000 :BAN00033: 33 0.666333 0.716546 2.00000000 :BAN00034: 34 0.666878 0.724682 2.00000000 :BAN00035: 35 0.687246 0.732175 2.00000000 :BAN00036: 36 0.687678 0.735024 2.00000000 :BAN00037: 37 0.741843 0.782094 0.00000000 :BAN00038: 38 0.747188 0.783599 0.00000000 :BAN00039: 39 0.771714 0.879793 0.00000000 :BAN00040: 40 0.772275 0.971894 0.00000000 :BAN00041: 41 0.895139 1.152616 0.00000000 Energy to separate low and high energystates: -0.23087 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73502 :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 = 0.82058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.975242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3489 6.4485 6.1499 0.0242 2.1545 4.2940 0.0000 1.4213 2.5837 2.1449 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 5.9785 -3.1542 0.0001 -3.1522 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: 0.3488 0.2246 0.4699 0.3708 6.1498 0.6241 0.0242 0.5250 :VZZ001: EFG INSIDE SPHERE 1 = 2.650649 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.847248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7509 0.9214 0.1587 0.0137 0.3410 0.5804 0.0000 0.0330 0.0527 0.0730 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 -3.1578 0.0005 -3.1570 0.0004 -3.1559 0.0002 -3.1553 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7506 0.2202 0.9209 0.4296 0.1583 0.5641 0.0135 0.5958 :VZZ002: EFG INSIDE SPHERE 2 = -3.212121 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.621823982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.268 0.000 0.000 -103.268 :1S 001: 1S -513.054463181 Ry :2S 001: 2S -58.987723708 Ry :2PP001: 2P* -50.689187954 Ry :2P 001: 2P -49.771825233 Ry :3S 001: 3S -5.647338627 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.778 0.000 0.000 178.778 :1S 002: 1S -130.046793375 Ry :2S 002: 2S -9.054811923 Ry :2PP002: 2P* -5.855855832 Ry :2P 002: 2P -5.808367520 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.290991 0.000000 14883.121760 14889.412751 :RTO002: 2 7.336037 0.000000 1886.292633 1893.628670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7100230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9735266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8433260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7139021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9820110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8395135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037121 :DIS : CHARGE DISTANCE ( 0.0077979 for atom 1 spin 1) 0.0057550 :BIG check (qbig,qrms,qtot) 0.260D-02 0.432D-02 0.576D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63699 DISTAN 0.0009509 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0010108 :REDuction and DMIX in Broyd: 1.0886 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7143690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9817989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8396088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.708750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.800 0.000 0.000 10.800 partial forces :FOR002: 2.ATOM 8.080 0.000 0.000 -8.080 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.235 6.235 6.235 partial forces :FCA002: 2.ATOM -4.665 -4.665 -4.665 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.235382574 6.235382574 6.235382574 partial forces :FGL002: 2.ATOM -4.664989926 -4.664989926 -4.664989926 partial forces ------- FeSi.scf0 -------- --------- :ITE752:752. 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 = 0.64188E+00 :EFG001: EFG = 2.81934 *10**21 V / m**2 V20 TOT/SRF= 2.44162 0.10856 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40967 0.00000 0.00000 -1.40967 0.00000 0.00000 0.00000 -1.40967 0.00000 0.00000 -1.40967 0.00000 0.00000 0.00000 2.81934 0.00000 0.00000 2.81934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38680E+00 :EFG002: EFG = -3.05538 *10**21 V / m**2 V20 TOT/SRF= -2.64604 0.05671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52769 0.00000 0.00000 1.52769 0.00000 0.00000 0.00000 1.52769 0.00000 0.00000 1.52769 0.00000 0.00000 0.00000 -3.05538 0.00000 0.00000 -3.05538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 114.053 0.000 0.000 114.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.776 0.000 0.000 -186.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604328E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604328E-03 :DEN : DENSITY INTEGRALS = -5375.041498 (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 -0.84047 0.00000 -0.84047 v5,v5c,v5x -0.84047 0.00000 -0.84047 :VZERY:v0,v0c,v0x -0.84047 0.00000 -0.84047 v5,v5c,v5x -0.84047 0.00000 -0.84047 :VZERX:v0,v0c,v0x 0.14089 0.96594 -0.82505 v5,v5c,v5x 0.14089 0.96594 -0.82505 ------- 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)= -3.1680 E(BOTTOM)= -3.229 E(TOP)= -3.107 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: -3.1663114 -3.1663114 -3.1663114 -3.1623421 -3.1517397 :EIG00006: -3.1517397 -3.1517397 -3.1480796 -3.1480796 -3.1467320 :EIG00011: -3.1467320 -3.1467320 -0.1808544 0.2050219 0.2050219 :EIG00016: 0.2050219 0.4024199 0.4024199 0.4024199 0.5074110 :EIG00021: 0.5074110 0.5074110 0.5335375 0.5540796 0.5540796 :EIG00026: 0.5694423 0.5694423 0.5694423 0.6142492 0.6142492 :EIG00031: 0.6142492 0.7163676 0.7163676 0.7163676 0.7259027 :EIG00036: 0.7259027 0.7804934 0.7804934 0.7804934 0.9718214 :EIG00041: 0.9718214 0.9718214 1.0128862 1.0128862 1.0576202 :EIG00046: 1.0576202 1.0576202 1.1722089 1.2519192 1.2519192 :EIG00051: 1.2519192 1.3942763 1.3942763 1.3942763 1.4904142 :EIG00056: 1.5380369 1.5425923 1.5425923 1.5425923 1.8751744 :EIG00061: 1.8751744 2.0499041 2.0499041 2.0499041 2.1076566 :EIG00066: 2.1503617 2.1503617 2.2027937 2.2027937 2.2027937 :EIG00071: 2.3176942 2.3176942 2.3176942 2.4749779 2.4749779 :EIG00076: 2.4749779 2.5116739 2.5116739 2.5433481 2.5433481 :EIG00081: 2.5433481 2.7225897 2.7225897 2.7225897 2.7770242 :EIG00086: 2.8877901 2.8877901 2.8877901 2.9032909 2.9311593 :EIG00091: 2.9311593 2.9311593 ******************************************************** :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 0.564874 0.596014 2.00000000 :BAN00027: 27 0.567550 0.619860 2.00000000 :BAN00028: 28 0.568405 0.620873 2.00000000 :BAN00029: 29 0.597098 0.678165 2.00000000 :BAN00030: 30 0.611113 0.679150 2.00000000 :BAN00031: 31 0.614249 0.683814 2.00000000 :BAN00032: 32 0.648818 0.716368 2.00000000 :BAN00033: 33 0.666167 0.716368 2.00000000 :BAN00034: 34 0.666712 0.724474 2.00000000 :BAN00035: 35 0.687056 0.731984 2.00000000 :BAN00036: 36 0.687489 0.734844 2.00000000 :BAN00037: 37 0.741639 0.781932 0.00000000 :BAN00038: 38 0.746991 0.783439 0.00000000 :BAN00039: 39 0.771519 0.879666 0.00000000 :BAN00040: 40 0.772081 0.971821 0.00000000 :BAN00041: 41 0.894992 1.152626 0.00000000 Energy to separate low and high energystates: -0.23085 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73484 :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 = 0.82039 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3489 6.4484 6.1511 0.0242 2.1545 4.2939 0.0000 1.4215 2.5842 2.1454 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 5.9785 -3.1544 0.0001 -3.1525 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: 0.3488 0.2246 0.4699 0.3707 6.1511 0.6239 0.0242 0.5249 :VZZ001: EFG INSIDE SPHERE 1 = 2.650475 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7508 0.9211 0.1586 0.0137 0.3409 0.5802 0.0000 0.0330 0.0527 0.0729 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 -3.1581 0.0005 -3.1572 0.0004 -3.1562 0.0002 -3.1555 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7505 0.2201 0.9206 0.4295 0.1582 0.5640 0.0135 0.5956 :VZZ002: EFG INSIDE SPHERE 2 = -3.213069 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.632781556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.243 0.000 0.000 -103.243 :1S 001: 1S -513.054857580 Ry :2S 001: 2S -58.988109274 Ry :2PP001: 2P* -50.689576615 Ry :2P 001: 2P -49.772213582 Ry :3S 001: 3S -5.647599758 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.717 0.000 0.000 178.717 :1S 002: 1S -130.046672618 Ry :2S 002: 2S -9.054710487 Ry :2PP002: 2P* -5.855753110 Ry :2P 002: 2P -5.808264882 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.290773 0.000000 14883.124557 14889.415330 :RTO002: 2 7.334738 0.000000 1886.292452 1893.627191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7074618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9746866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8428065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7143693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9817989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8396088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031161 :DIS : CHARGE DISTANCE ( 0.0064327 for atom 1 spin 1) 0.0047744 :BIG check (qbig,qrms,qtot) 0.214D-02 0.357D-02 0.477D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63712 DISTAN 0.0008078 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0008318 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8363 Expected 1.0000 Next 0.1176 All 0.8242 :INFO : Bounds 0.303D-01 0.200D+00 0.850D+00 0.303D-01 :DIRM : MEMORY 1/8 RESCALE 4.415 RED 0.836 PRED 1.000 NEXT 0.118 :INFO : DMIXM and Projections 0.303D-01 0.118D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.473D-03 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.979D-02 |PRATT|= 0.211D-02 ANGLE= 0.3 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7165814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.810 0.000 0.000 10.810 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 6.241 6.241 6.241 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 6.241156077 6.241156077 6.241156077 partial forces :FGL002: 2.ATOM -4.652865571 -4.652865571 -4.652865571 partial forces ------- FeSi.scf0 -------- --------- :ITE753:753. 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 = 0.64183E+00 :EFG001: EFG = 2.81692 *10**21 V / m**2 V20 TOT/SRF= 2.43953 0.10839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40846 0.00000 0.00000 -1.40846 0.00000 0.00000 0.00000 -1.40846 0.00000 0.00000 -1.40846 0.00000 0.00000 0.00000 2.81692 0.00000 0.00000 2.81692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38707E+00 :EFG002: EFG = -3.05427 *10**21 V / m**2 V20 TOT/SRF= -2.64508 0.05701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52713 0.00000 0.00000 1.52713 0.00000 0.00000 0.00000 1.52713 0.00000 0.00000 1.52713 0.00000 0.00000 0.00000 -3.05427 0.00000 0.00000 -3.05427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.964 0.000 0.000 113.964 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.380 0.000 0.000 -186.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602933E-03 :DEN : DENSITY INTEGRALS = -5374.930957 (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 -0.84051 0.00000 -0.84051 v5,v5c,v5x -0.84051 0.00000 -0.84051 :VZERY:v0,v0c,v0x -0.84051 0.00000 -0.84051 v5,v5c,v5x -0.84051 0.00000 -0.84051 :VZERX:v0,v0c,v0x 0.14093 0.96601 -0.82508 v5,v5c,v5x 0.14093 0.96601 -0.82508 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674578 -3.1674578 -3.1674578 -3.1634921 -3.1529017 :EIG00006: -3.1529017 -3.1529017 -3.1492447 -3.1492447 -3.1478980 :EIG00011: -3.1478980 -3.1478980 -0.1807603 0.2050669 0.2050669 :EIG00016: 0.2050669 0.4022765 0.4022765 0.4022765 0.5070040 :EIG00021: 0.5070040 0.5070040 0.5328955 0.5535640 0.5535640 :EIG00026: 0.5687323 0.5687323 0.5687323 0.6136973 0.6136973 :EIG00031: 0.6136973 0.7155379 0.7155379 0.7155379 0.7249352 :EIG00036: 0.7249352 0.7796215 0.7796215 0.7796215 0.9714859 :EIG00041: 0.9714859 0.9714859 1.0124764 1.0124764 1.0572063 :EIG00046: 1.0572063 1.0572063 1.1720444 1.2516963 1.2516963 :EIG00051: 1.2516963 1.3943502 1.3943502 1.3943502 1.4903744 :EIG00056: 1.5379883 1.5425512 1.5425512 1.5425512 1.8752262 :EIG00061: 1.8752262 2.0499368 2.0499368 2.0499368 2.1076156 :EIG00066: 2.1504729 2.1504729 2.2029158 2.2029158 2.2029158 :EIG00071: 2.3177112 2.3177113 2.3177113 2.4749842 2.4749842 :EIG00076: 2.4749842 2.5118136 2.5118136 2.5433063 2.5433063 :EIG00081: 2.5433063 2.7225279 2.7225279 2.7225279 2.7770979 :EIG00086: 2.8876381 2.8876381 2.8876381 2.9032653 2.9311562 :EIG00091: 2.9311562 2.9311562 ******************************************************** :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 0.564186 0.595427 2.00000000 :BAN00027: 27 0.566873 0.619094 2.00000000 :BAN00028: 28 0.567723 0.620118 2.00000000 :BAN00029: 29 0.596494 0.677310 2.00000000 :BAN00030: 30 0.610671 0.678292 2.00000000 :BAN00031: 31 0.613697 0.682949 2.00000000 :BAN00032: 32 0.648004 0.715538 2.00000000 :BAN00033: 33 0.665402 0.715538 2.00000000 :BAN00034: 34 0.665942 0.723509 2.00000000 :BAN00035: 35 0.686174 0.731100 2.00000000 :BAN00036: 36 0.686615 0.734012 2.00000000 :BAN00037: 37 0.740691 0.781179 0.00000000 :BAN00038: 38 0.746077 0.782697 0.00000000 :BAN00039: 39 0.770616 0.879079 0.00000000 :BAN00040: 40 0.771180 0.971486 0.00000000 :BAN00041: 41 0.894313 1.152675 0.00000000 Energy to separate low and high energystates: -0.23076 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73401 :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 = 0.81949 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3488 6.4481 6.1569 0.0241 2.1544 4.2938 0.0000 1.4225 2.5864 2.1480 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 5.9786 -3.1556 0.0001 -3.1537 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: 0.3488 0.2243 0.4696 0.3705 6.1568 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.650115 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.844307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9196 0.1582 0.0137 0.3405 0.5791 0.0000 0.0329 0.0525 0.0728 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 -3.1592 0.0005 -3.1584 0.0004 -3.1573 0.0002 -3.1567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7500 0.2198 0.9191 0.4291 0.1578 0.5634 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.217512 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.683710815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.103 0.000 0.000 -103.103 :1S 001: 1S -513.056678930 Ry :2S 001: 2S -58.989889130 Ry :2PP001: 2P* -50.691370663 Ry :2P 001: 2P -49.774006205 Ry :3S 001: 3S -5.648811200 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.424 0.000 0.000 178.424 :1S 002: 1S -130.046105017 Ry :2S 002: 2S -9.054232172 Ry :2PP002: 2P* -5.855268870 Ry :2P 002: 2P -5.807781033 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.289787 0.000000 14883.137392 14889.427180 :RTO002: 2 7.328674 0.000000 1886.291613 1893.620286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6955307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8403849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7165813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003332 :DIS : CHARGE DISTANCE ( 0.0016103 for atom 1 spin 1) 0.0009718 :BIG check (qbig,qrms,qtot) 0.537D-03 0.822D-03 0.972D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63766 DISTAN 0.0001824 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001879 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.2258 Expected 0.1176 Next 0.7022 All 0.2259 :INFO : Bounds 0.607D-01 0.200D+00 0.142D+00 0.607D-01 :DIRM : MEMORY 2/8 RESCALE 4.404 RED 0.226 PRED 0.118 NEXT 0.702 :INFO : DMIXM and Projections 0.607D-01 0.702D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.213D-03 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.607D-03 |PRATT|= 0.953D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7166021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.861 0.000 0.000 10.861 partial forces :FOR002: 2.ATOM 7.956 0.000 0.000 -7.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.271 6.271 6.271 partial forces :FCA002: 2.ATOM -4.593 -4.593 -4.593 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.270600939 6.270600939 6.270600939 partial forces :FGL002: 2.ATOM -4.593398497 -4.593398497 -4.593398497 partial forces ------- FeSi.scf0 -------- --------- :ITE754:754. 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 = 0.64183E+00 :EFG001: EFG = 2.81636 *10**21 V / m**2 V20 TOT/SRF= 2.43904 0.10839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40818 0.00000 0.00000 -1.40818 0.00000 0.00000 0.00000 -1.40818 0.00000 0.00000 -1.40818 0.00000 0.00000 0.00000 2.81636 0.00000 0.00000 2.81636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38707E+00 :EFG002: EFG = -3.05427 *10**21 V / m**2 V20 TOT/SRF= -2.64507 0.05702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52713 0.00000 0.00000 1.52713 0.00000 0.00000 0.00000 1.52713 0.00000 0.00000 1.52713 0.00000 0.00000 0.00000 -3.05427 0.00000 0.00000 -3.05427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.940 0.000 0.000 113.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.371 0.000 0.000 -186.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602692E-03 :DEN : DENSITY INTEGRALS = -5374.936296 (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 -0.84051 0.00000 -0.84051 v5,v5c,v5x -0.84051 0.00000 -0.84051 :VZERY:v0,v0c,v0x -0.84051 0.00000 -0.84051 v5,v5c,v5x -0.84051 0.00000 -0.84051 :VZERX:v0,v0c,v0x 0.14093 0.96601 -0.82508 v5,v5c,v5x 0.14093 0.96601 -0.82508 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674226 -3.1674226 -3.1674226 -3.1634567 -3.1528682 :EIG00006: -3.1528682 -3.1528682 -3.1492110 -3.1492110 -3.1478642 :EIG00011: -3.1478642 -3.1478642 -0.1807587 0.2050707 0.2050707 :EIG00016: 0.2050707 0.4022819 0.4022819 0.4022819 0.5070181 :EIG00021: 0.5070181 0.5070181 0.5329140 0.5535798 0.5535798 :EIG00026: 0.5687511 0.5687511 0.5687511 0.6137129 0.6137129 :EIG00031: 0.6137129 0.7155619 0.7155619 0.7155619 0.7249619 :EIG00036: 0.7249619 0.7796479 0.7796479 0.7796479 0.9715015 :EIG00041: 0.9715015 0.9715015 1.0124921 1.0124921 1.0572211 :EIG00046: 1.0572211 1.0572211 1.1720521 1.2517033 1.2517033 :EIG00051: 1.2517033 1.3943523 1.3943523 1.3943523 1.4903810 :EIG00056: 1.5379914 1.5425582 1.5425582 1.5425582 1.8752285 :EIG00061: 1.8752285 2.0499418 2.0499418 2.0499418 2.1076199 :EIG00066: 2.1504750 2.1504750 2.2029189 2.2029189 2.2029189 :EIG00071: 2.3177144 2.3177144 2.3177144 2.4749864 2.4749864 :EIG00076: 2.4749864 2.5118154 2.5118154 2.5433097 2.5433097 :EIG00081: 2.5433097 2.7225330 2.7225330 2.7225330 2.7770988 :EIG00086: 2.8876444 2.8876444 2.8876444 2.9032697 2.9311612 :EIG00091: 2.9311613 2.9311613 ******************************************************** :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 0.564206 0.595443 2.00000000 :BAN00027: 27 0.566892 0.619116 2.00000000 :BAN00028: 28 0.567743 0.620139 2.00000000 :BAN00029: 29 0.596511 0.677334 2.00000000 :BAN00030: 30 0.610685 0.678316 2.00000000 :BAN00031: 31 0.613713 0.682974 2.00000000 :BAN00032: 32 0.648028 0.715562 2.00000000 :BAN00033: 33 0.665424 0.715562 2.00000000 :BAN00034: 34 0.665964 0.723535 2.00000000 :BAN00035: 35 0.686199 0.731125 2.00000000 :BAN00036: 36 0.686640 0.734036 2.00000000 :BAN00037: 37 0.740718 0.781202 0.00000000 :BAN00038: 38 0.746103 0.782720 0.00000000 :BAN00039: 39 0.770643 0.879098 0.00000000 :BAN00040: 40 0.771207 0.971501 0.00000000 :BAN00041: 41 0.894335 1.152680 0.00000000 Energy to separate low and high energystates: -0.23076 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73404 :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 = 0.81952 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3488 6.4481 6.1568 0.0241 2.1544 4.2938 0.0000 1.4225 2.5863 2.1479 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3488 0.2243 0.4696 0.3705 6.1567 0.6232 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.650519 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.844357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9196 0.1582 0.0137 0.3405 0.5792 0.0000 0.0329 0.0525 0.0728 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7500 0.2198 0.9191 0.4291 0.1578 0.5634 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.217468 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.682174180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.079 0.000 0.000 -103.079 :1S 001: 1S -513.056580182 Ry :2S 001: 2S -58.989805808 Ry :2PP001: 2P* -50.691284653 Ry :2P 001: 2P -49.773920446 Ry :3S 001: 3S -5.648774829 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.417 0.000 0.000 178.417 :1S 002: 1S -130.046105650 Ry :2S 002: 2S -9.054230579 Ry :2PP002: 2P* -5.855267451 Ry :2P 002: 2P -5.807779607 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.289870 0.000000 14883.136412 14889.426282 :RTO002: 2 7.328769 0.000000 1886.291629 1893.620399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6958484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9799620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7166020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003767 :DIS : CHARGE DISTANCE ( 0.0014984 for atom 1 spin 1) 0.0009376 :BIG check (qbig,qrms,qtot) 0.499D-03 0.773D-03 0.938D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63757 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001698 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9521 Expected 0.7022 Next 0.1450 All 0.9082 :INFO : Bounds 0.668D-01 0.200D+00 0.689D+00 0.668D-01 :DIRM : MEMORY 3/8 RESCALE 4.341 RED 0.952 PRED 0.702 NEXT 0.145 :INFO : DMIXM and Projections 0.668D-01 0.145D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.231D-03 ANGLE= 2.5 DEGREES :DIRB : |BROYD|= 0.800D-02 |PRATT|= 0.952D-03 ANGLE= 7.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7178013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8403057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.861 0.000 0.000 10.861 partial forces :FOR002: 2.ATOM 7.954 0.000 0.000 -7.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.271 6.271 6.271 partial forces :FCA002: 2.ATOM -4.592 -4.592 -4.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.270600939 6.270600939 6.270600939 partial forces :FGL002: 2.ATOM -4.592243796 -4.592243796 -4.592243796 partial forces ------- FeSi.scf0 -------- --------- :ITE755:755. 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 = 0.64179E+00 :EFG001: EFG = 2.80753 *10**21 V / m**2 V20 TOT/SRF= 2.43139 0.10828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40376 0.00000 0.00000 -1.40376 0.00000 0.00000 0.00000 -1.40376 0.00000 0.00000 -1.40376 0.00000 0.00000 0.00000 2.80753 0.00000 0.00000 2.80753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38720E+00 :EFG002: EFG = -3.05390 *10**21 V / m**2 V20 TOT/SRF= -2.64476 0.05718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52695 0.00000 0.00000 1.52695 0.00000 0.00000 0.00000 1.52695 0.00000 0.00000 1.52695 0.00000 0.00000 0.00000 -3.05390 0.00000 0.00000 -3.05390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.527 0.000 0.000 113.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.108 0.000 0.000 -186.108 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598668E-03 :DEN : DENSITY INTEGRALS = -5374.969633 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14094 0.96602 -0.82508 v5,v5c,v5x 0.14094 0.96602 -0.82508 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673650 -3.1673650 -3.1673650 -3.1633984 -3.1528388 :EIG00006: -3.1528388 -3.1528388 -3.1491811 -3.1491811 -3.1478340 :EIG00011: -3.1478340 -3.1478340 -0.1806995 0.2051421 0.2051421 :EIG00016: 0.2051421 0.4023037 0.4023037 0.4023037 0.5070609 :EIG00021: 0.5070609 0.5070609 0.5329302 0.5536051 0.5536051 :EIG00026: 0.5687455 0.5687455 0.5687455 0.6137226 0.6137226 :EIG00031: 0.6137226 0.7155829 0.7155829 0.7155829 0.7249695 :EIG00036: 0.7249695 0.7796867 0.7796867 0.7796867 0.9715934 :EIG00041: 0.9715934 0.9715934 1.0125587 1.0125587 1.0572734 :EIG00046: 1.0572734 1.0572734 1.1720989 1.2517170 1.2517170 :EIG00051: 1.2517170 1.3944108 1.3944108 1.3944108 1.4904595 :EIG00056: 1.5380169 1.5426420 1.5426420 1.5426420 1.8752817 :EIG00061: 1.8752817 2.0500258 2.0500258 2.0500258 2.1076647 :EIG00066: 2.1505473 2.1505473 2.2030095 2.2030095 2.2030095 :EIG00071: 2.3177669 2.3177670 2.3177670 2.4750211 2.4750211 :EIG00076: 2.4750211 2.5118953 2.5118953 2.5433425 2.5433425 :EIG00081: 2.5433425 2.7225813 2.7225813 2.7225813 2.7771397 :EIG00086: 2.8876761 2.8876761 2.8876761 2.9033218 2.9312320 :EIG00091: 2.9312320 2.9312320 ******************************************************** :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 0.564215 0.595451 2.00000000 :BAN00027: 27 0.566903 0.619132 2.00000000 :BAN00028: 28 0.567753 0.620157 2.00000000 :BAN00029: 29 0.596526 0.677342 2.00000000 :BAN00030: 30 0.610706 0.678322 2.00000000 :BAN00031: 31 0.613723 0.682987 2.00000000 :BAN00032: 32 0.648046 0.715583 2.00000000 :BAN00033: 33 0.665443 0.715583 2.00000000 :BAN00034: 34 0.665983 0.723543 2.00000000 :BAN00035: 35 0.686221 0.731143 2.00000000 :BAN00036: 36 0.686657 0.734061 2.00000000 :BAN00037: 37 0.740743 0.781236 0.00000000 :BAN00038: 38 0.746131 0.782754 0.00000000 :BAN00039: 39 0.770670 0.879151 0.00000000 :BAN00040: 40 0.771234 0.971593 0.00000000 :BAN00041: 41 0.894389 1.152770 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73406 :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 = 0.81954 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3489 6.4482 6.1570 0.0241 2.1544 4.2938 0.0000 1.4225 2.5865 2.1479 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3488 0.2244 0.4696 0.3705 6.1569 0.6232 0.0241 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.655910 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.844137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9195 0.1582 0.0137 0.3404 0.5791 0.0000 0.0329 0.0525 0.0728 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7499 0.2199 0.9190 0.4292 0.1578 0.5634 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.218502 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.679952987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.654 0.000 0.000 -102.654 :1S 001: 1S -513.055871069 Ry :2S 001: 2S -58.989301774 Ry :2PP001: 2P* -50.690747588 Ry :2P 001: 2P -49.773386428 Ry :3S 001: 3S -5.648724334 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.217 0.000 0.000 178.217 :1S 002: 1S -130.045904581 Ry :2S 002: 2S -9.054028023 Ry :2PP002: 2P* -5.855065392 Ry :2P 002: 2P -5.807577587 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.290663 0.000000 14883.127335 14889.417998 :RTO002: 2 7.327811 0.000000 1886.291582 1893.619393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6957514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7178012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8403057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0003231 for atom 1 spin 1) 0.0002006 :BIG check (qbig,qrms,qtot) 0.108D-03 0.166D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63651 DISTAN 0.0000671 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000362 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.3010 Expected 0.1450 Next 0.7045 All 0.2235 :INFO : Bounds 0.134D+00 0.200D+00 0.142D+00 0.134D+00 :DIRM : MEMORY 4/8 RESCALE 4.005 RED 0.301 PRED 0.145 NEXT 0.705 :INFO : DMIXM and Projections 0.134D+00 0.705D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.157D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.804D-03 |PRATT|= 0.424D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7179591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8403093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.873 0.000 0.000 10.873 partial forces :FOR002: 2.ATOM 7.891 0.000 0.000 -7.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.278 6.278 6.278 partial forces :FCA002: 2.ATOM -4.556 -4.556 -4.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.277529142 6.277529142 6.277529142 partial forces :FGL002: 2.ATOM -4.555870731 -4.555870731 -4.555870731 partial forces ------- FeSi.scf0 -------- --------- :ITE756:756. 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 = 0.64179E+00 :EFG001: EFG = 2.80715 *10**21 V / m**2 V20 TOT/SRF= 2.43106 0.10828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40357 0.00000 0.00000 -1.40357 0.00000 0.00000 0.00000 -1.40357 0.00000 0.00000 -1.40357 0.00000 0.00000 0.00000 2.80715 0.00000 0.00000 2.80715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05402 *10**21 V / m**2 V20 TOT/SRF= -2.64486 0.05718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52701 0.00000 0.00000 1.52701 0.00000 0.00000 0.00000 1.52701 0.00000 0.00000 1.52701 0.00000 0.00000 0.00000 -3.05402 0.00000 0.00000 -3.05402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.459 0.000 0.000 113.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.131 0.000 0.000 -186.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598347E-03 :DEN : DENSITY INTEGRALS = -5374.972267 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14094 0.96602 -0.82508 v5,v5c,v5x 0.14094 0.96602 -0.82508 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673573 -3.1673573 -3.1673573 -3.1633906 -3.1528309 :EIG00006: -3.1528309 -3.1528309 -3.1491732 -3.1491732 -3.1478260 :EIG00011: -3.1478260 -3.1478260 -0.1806962 0.2051460 0.2051460 :EIG00016: 0.2051460 0.4023068 0.4023068 0.4023068 0.5070647 :EIG00021: 0.5070647 0.5070647 0.5329342 0.5536091 0.5536091 :EIG00026: 0.5687497 0.5687497 0.5687497 0.6137265 0.6137265 :EIG00031: 0.6137265 0.7155884 0.7155884 0.7155884 0.7249755 :EIG00036: 0.7249755 0.7796928 0.7796928 0.7796928 0.9715996 :EIG00041: 0.9715996 0.9715996 1.0125647 1.0125647 1.0572792 :EIG00046: 1.0572792 1.0572792 1.1721034 1.2517202 1.2517202 :EIG00051: 1.2517202 1.3944143 1.3944143 1.3944143 1.4904642 :EIG00056: 1.5380195 1.5426471 1.5426471 1.5426471 1.8752850 :EIG00061: 1.8752850 2.0500307 2.0500307 2.0500307 2.1076673 :EIG00066: 2.1505511 2.1505511 2.2030141 2.2030141 2.2030141 :EIG00071: 2.3177709 2.3177709 2.3177709 2.4750242 2.4750242 :EIG00076: 2.4750242 2.5118994 2.5118994 2.5433458 2.5433458 :EIG00081: 2.5433458 2.7225854 2.7225854 2.7225854 2.7771432 :EIG00086: 2.8876794 2.8876794 2.8876794 2.9033250 2.9312361 :EIG00091: 2.9312361 2.9312361 ******************************************************** :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 0.564219 0.595455 2.00000000 :BAN00027: 27 0.566907 0.619136 2.00000000 :BAN00028: 28 0.567758 0.620161 2.00000000 :BAN00029: 29 0.596531 0.677347 2.00000000 :BAN00030: 30 0.610710 0.678328 2.00000000 :BAN00031: 31 0.613726 0.682992 2.00000000 :BAN00032: 32 0.648051 0.715588 2.00000000 :BAN00033: 33 0.665448 0.715588 2.00000000 :BAN00034: 34 0.665988 0.723549 2.00000000 :BAN00035: 35 0.686226 0.731149 2.00000000 :BAN00036: 36 0.686663 0.734067 2.00000000 :BAN00037: 37 0.740749 0.781241 0.00000000 :BAN00038: 38 0.746137 0.782760 0.00000000 :BAN00039: 39 0.770676 0.879157 0.00000000 :BAN00040: 40 0.771240 0.971600 0.00000000 :BAN00041: 41 0.894396 1.152775 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73407 :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 = 0.81955 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3489 6.4482 6.1569 0.0241 2.1544 4.2938 0.0000 1.4225 2.5865 2.1479 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3488 0.2244 0.4696 0.3705 6.1569 0.6232 0.0241 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.655944 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.844138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9195 0.1582 0.0137 0.3404 0.5791 0.0000 0.0329 0.0525 0.0728 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7499 0.2199 0.9190 0.4292 0.1578 0.5634 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.218501 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.679560969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2207219743 = 26.4429123187 sum_i Sigma_oo(i)*n(i)/2= 82.666058595 *n/2= 82.7887187999 :EORB -1.0489718109 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.602 0.000 0.000 -102.602 :1S 001: 1S -513.055801887 Ry :2S 001: 2S -58.989251809 Ry :2PP001: 2P* -50.690694635 Ry :2P 001: 2P -49.773333750 Ry :3S 001: 3S -5.648715532 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.234 0.000 0.000 178.234 :1S 002: 1S -130.045911786 Ry :2S 002: 2S -9.054027109 Ry :2PP002: 2P* -5.855065084 Ry :2P 002: 2P -5.807577250 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.290711 0.000000 14883.126518 14889.417229 :RTO002: 2 7.327796 0.000000 1886.291650 1893.619446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6957932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7179595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8403093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0002335 for atom 1 spin 1) 0.0001575 :BIG check (qbig,qrms,qtot) 0.778D-04 0.124D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63635 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000249 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8174 Expected 0.7045 Next 0.2013 All 0.7215 :INFO : Bounds 0.185D+00 0.200D+00 0.497D+00 0.185D+00 :DIRM : MEMORY 5/8 RESCALE 3.670 RED 0.817 PRED 0.705 NEXT 0.201 :INFO : DMIXM and Projections 0.185D+00 0.201D+00 :DIRP : |BROYD|= 0.805D-03 |PRATT|= 0.185D-03 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.419D-03 ANGLE= 9.3 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7183781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.857 0.000 0.000 10.857 partial forces :FOR002: 2.ATOM 7.897 0.000 0.000 -7.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.268 6.268 6.268 partial forces :FCA002: 2.ATOM -4.559 -4.559 -4.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.268291538 6.268291538 6.268291538 partial forces :FGL002: 2.ATOM -4.559334832 -4.559334832 -4.559334832 partial forces ------- FeSi.scf0 -------- --------- :ITE757:757. 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 = 0.64182E+00 :EFG001: EFG = 2.80829 *10**21 V / m**2 V20 TOT/SRF= 2.43205 0.10835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40415 0.00000 0.00000 -1.40415 0.00000 0.00000 0.00000 -1.40415 0.00000 0.00000 -1.40415 0.00000 0.00000 0.00000 2.80829 0.00000 0.00000 2.80829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38720E+00 :EFG002: EFG = -3.05471 *10**21 V / m**2 V20 TOT/SRF= -2.64546 0.05711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52736 0.00000 0.00000 1.52736 0.00000 0.00000 0.00000 1.52736 0.00000 0.00000 1.52736 0.00000 0.00000 0.00000 -3.05471 0.00000 0.00000 -3.05471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.293 0.000 0.000 113.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.312 0.000 0.000 -186.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598218E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598218E-03 :DEN : DENSITY INTEGRALS = -5374.970698 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96603 -0.82509 v5,v5c,v5x 0.14095 0.96603 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673664 -3.1673664 -3.1673664 -3.1633999 -3.1528296 :EIG00006: -3.1528296 -3.1528296 -3.1491720 -3.1491720 -3.1478249 :EIG00011: -3.1478249 -3.1478249 -0.1806992 0.2051405 0.2051405 :EIG00016: 0.2051405 0.4023107 0.4023107 0.4023107 0.5070586 :EIG00021: 0.5070586 0.5070586 0.5329332 0.5536079 0.5536079 :EIG00026: 0.5687563 0.5687563 0.5687563 0.6137293 0.6137293 :EIG00031: 0.6137293 0.7155887 0.7155887 0.7155887 0.7249796 :EIG00036: 0.7249796 0.7796887 0.7796887 0.7796887 0.9715890 :EIG00041: 0.9715890 0.9715890 1.0125606 1.0125606 1.0572790 :EIG00046: 1.0572790 1.0572790 1.1721048 1.2517261 1.2517261 :EIG00051: 1.2517261 1.3944119 1.3944119 1.3944119 1.4904580 :EIG00056: 1.5380224 1.5426411 1.5426411 1.5426411 1.8752833 :EIG00061: 1.8752833 2.0500248 2.0500248 2.0500248 2.1076634 :EIG00066: 2.1505456 2.1505456 2.2030062 2.2030062 2.2030062 :EIG00071: 2.3177713 2.3177714 2.3177714 2.4750272 2.4750272 :EIG00076: 2.4750272 2.5118935 2.5118935 2.5433492 2.5433492 :EIG00081: 2.5433492 2.7225860 2.7225860 2.7225860 2.7771470 :EIG00086: 2.8876809 2.8876809 2.8876809 2.9033208 2.9312308 :EIG00091: 2.9312308 2.9312308 ******************************************************** :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 0.564221 0.595459 2.00000000 :BAN00027: 27 0.566909 0.619136 2.00000000 :BAN00028: 28 0.567759 0.620160 2.00000000 :BAN00029: 29 0.596532 0.677351 2.00000000 :BAN00030: 30 0.610710 0.678332 2.00000000 :BAN00031: 31 0.613729 0.682994 2.00000000 :BAN00032: 32 0.648050 0.715589 2.00000000 :BAN00033: 33 0.665448 0.715589 2.00000000 :BAN00034: 34 0.665988 0.723553 2.00000000 :BAN00035: 35 0.686224 0.731150 2.00000000 :BAN00036: 36 0.686662 0.734066 2.00000000 :BAN00037: 37 0.740748 0.781240 0.00000000 :BAN00038: 38 0.746135 0.782758 0.00000000 :BAN00039: 39 0.770675 0.879153 0.00000000 :BAN00040: 40 0.771239 0.971589 0.00000000 :BAN00041: 41 0.894392 1.152767 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73407 :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 = 0.82022 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1526 0.0242 2.1545 4.2940 0.0000 1.4225 2.5858 2.1444 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1526 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.688515 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215543 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.680992010 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.510 0.000 0.000 -102.510 :1S 001: 1S -513.055756384 Ry :2S 001: 2S -58.989227676 Ry :2PP001: 2P* -50.690667884 Ry :2P 001: 2P -49.773307238 Ry :3S 001: 3S -5.648718481 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.372 0.000 0.000 178.372 :1S 002: 1S -130.046004928 Ry :2S 002: 2S -9.054085876 Ry :2PP002: 2P* -5.855126286 Ry :2P 002: 2P -5.807638314 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293582 0.000000 14883.126047 14889.419629 :RTO002: 2 7.330772 0.000000 1886.291964 1893.622737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7045522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9764715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7183784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014800 :DIS : CHARGE DISTANCE ( 0.0037539 for atom 1 spin 1) 0.0026170 :BIG check (qbig,qrms,qtot) 0.125D-02 0.202D-02 0.262D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63594 DISTAN 0.0003503 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004940 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 14.5680 Expected 0.2013 Next 0.0384 All 17.8374 :INFO : Bounds 0.926D-01 0.200D+00 0.261D+01 0.926D-01 :DIRM : MEMORY 6/8 RESCALE 3.805 RED 14.568 PRED 0.201 NEXT 0.038 :INFO : DMIXM and Projections 0.926D-01 0.384D-01 :DIRP : |BROYD|= 0.756D-03 |PRATT|= 0.540D-03 ANGLE= 77.2 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.377D-02 ANGLE= 90.2 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7179140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.783 0.000 0.000 10.783 partial forces :FOR002: 2.ATOM 7.940 0.000 0.000 -7.940 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.226 6.226 6.226 partial forces :FCA002: 2.ATOM -4.584 -4.584 -4.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.225567620 6.225567620 6.225567620 partial forces :FGL002: 2.ATOM -4.584160893 -4.584160893 -4.584160893 partial forces ------- FeSi.scf0 -------- --------- :ITE758:758. 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 = 0.64179E+00 :EFG001: EFG = 2.80762 *10**21 V / m**2 V20 TOT/SRF= 2.43147 0.10829 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40381 0.00000 0.00000 -1.40381 0.00000 0.00000 0.00000 -1.40381 0.00000 0.00000 -1.40381 0.00000 0.00000 0.00000 2.80762 0.00000 0.00000 2.80762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38720E+00 :EFG002: EFG = -3.05409 *10**21 V / m**2 V20 TOT/SRF= -2.64492 0.05717 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52704 0.00000 0.00000 1.52704 0.00000 0.00000 0.00000 1.52704 0.00000 0.00000 1.52704 0.00000 0.00000 0.00000 -3.05409 0.00000 0.00000 -3.05409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.468 0.000 0.000 113.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.157 0.000 0.000 -186.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1882528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598536E-03 :DEN : DENSITY INTEGRALS = -5374.970865 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14094 0.96602 -0.82508 v5,v5c,v5x 0.14094 0.96602 -0.82508 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673555 -3.1673555 -3.1673555 -3.1633889 -3.1528272 :EIG00006: -3.1528272 -3.1528272 -3.1491695 -3.1491695 -3.1478224 :EIG00011: -3.1478224 -3.1478224 -0.1806998 0.2051418 0.2051418 :EIG00016: 0.2051418 0.4023066 0.4023066 0.4023066 0.5070641 :EIG00021: 0.5070641 0.5070641 0.5329363 0.5536101 0.5536101 :EIG00026: 0.5687536 0.5687536 0.5687536 0.6137287 0.6137287 :EIG00031: 0.6137287 0.7155911 0.7155911 0.7155911 0.7249797 :EIG00036: 0.7249797 0.7796945 0.7796945 0.7796945 0.9715957 :EIG00041: 0.9715957 0.9715957 1.0125628 1.0125628 1.0572783 :EIG00046: 1.0572783 1.0572783 1.1721019 1.2517209 1.2517209 :EIG00051: 1.2517209 1.3944109 1.3944109 1.3944109 1.4904600 :EIG00056: 1.5380187 1.5426426 1.5426426 1.5426426 1.8752820 :EIG00061: 1.8752820 2.0500258 2.0500258 2.0500258 2.1076651 :EIG00066: 2.1505465 2.1505465 2.2030084 2.2030084 2.2030084 :EIG00071: 2.3177681 2.3177681 2.3177681 2.4750226 2.4750226 :EIG00076: 2.4750226 2.5118943 2.5118943 2.5433446 2.5433446 :EIG00081: 2.5433446 2.7225832 2.7225832 2.7225832 2.7771410 :EIG00086: 2.8876786 2.8876786 2.8876786 2.9033222 2.9312322 :EIG00091: 2.9312322 2.9312322 ******************************************************** :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 0.564222 0.595458 2.00000000 :BAN00027: 27 0.566910 0.619139 2.00000000 :BAN00028: 28 0.567760 0.620164 2.00000000 :BAN00029: 29 0.596533 0.677351 2.00000000 :BAN00030: 30 0.610711 0.678332 2.00000000 :BAN00031: 31 0.613729 0.682996 2.00000000 :BAN00032: 32 0.648054 0.715591 2.00000000 :BAN00033: 33 0.665450 0.715591 2.00000000 :BAN00034: 34 0.665991 0.723553 2.00000000 :BAN00035: 35 0.686229 0.731152 2.00000000 :BAN00036: 36 0.686666 0.734069 2.00000000 :BAN00037: 37 0.740752 0.781243 0.00000000 :BAN00038: 38 0.746140 0.782761 0.00000000 :BAN00039: 39 0.770678 0.879157 0.00000000 :BAN00040: 40 0.771243 0.971596 0.00000000 :BAN00041: 41 0.894396 1.152770 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73407 :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 = 0.82022 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1526 0.0242 2.1545 4.2941 0.0000 1.4225 2.5858 2.1443 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1525 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.689903 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215743 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.680828510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.616 0.000 0.000 -102.616 :1S 001: 1S -513.055830745 Ry :2S 001: 2S -58.989269798 Ry :2PP001: 2P* -50.690714330 Ry :2P 001: 2P -49.773353290 Ry :3S 001: 3S -5.648712905 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.254 0.000 0.000 178.254 :1S 002: 1S -130.045930732 Ry :2S 002: 2S -9.054043410 Ry :2PP002: 2P* -5.855081551 Ry :2P 002: 2P -5.807593705 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293614 0.000000 14883.126936 14889.420551 :RTO002: 2 7.330713 0.000000 1886.291677 1893.622390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7046464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9764522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7179137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014499 :DIS : CHARGE DISTANCE ( 0.0038552 for atom 1 spin 1) 0.0026526 :BIG check (qbig,qrms,qtot) 0.129D-02 0.206D-02 0.265D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63637 DISTAN 0.0003429 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004977 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9934 Expected 0.0384 Next 0.0076 All 1.0070 :INFO : Bounds 0.919D-01 0.200D+00 0.131D+02 0.919D-01 :DIRM : MEMORY 7/8 RESCALE 3.921 RED 0.993 PRED 0.038 NEXT 0.008 :INFO : DMIXM and Projections 0.919D-01 0.761D-02 :DIRP : |BROYD|= 0.793D-03 |PRATT|= 0.541D-03 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.377D-02 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.852 0.000 0.000 10.852 partial forces :FOR002: 2.ATOM 7.903 0.000 0.000 -7.903 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.265 6.265 6.265 partial forces :FCA002: 2.ATOM -4.563 -4.563 -4.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.265404787 6.265404787 6.265404787 partial forces :FGL002: 2.ATOM -4.562798934 -4.562798934 -4.562798934 partial forces ------- FeSi.scf0 -------- --------- :ITE759:759. 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 = 0.64182E+00 :EFG001: EFG = 2.80841 *10**21 V / m**2 V20 TOT/SRF= 2.43216 0.10835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40421 0.00000 0.00000 -1.40421 0.00000 0.00000 0.00000 -1.40421 0.00000 0.00000 -1.40421 0.00000 0.00000 0.00000 2.80841 0.00000 0.00000 2.80841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38720E+00 :EFG002: EFG = -3.05470 *10**21 V / m**2 V20 TOT/SRF= -2.64545 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52735 0.00000 0.00000 1.52735 0.00000 0.00000 0.00000 1.52735 0.00000 0.00000 1.52735 0.00000 0.00000 0.00000 -3.05470 0.00000 0.00000 -3.05470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.311 0.000 0.000 113.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.303 0.000 0.000 -186.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598278E-03 :DEN : DENSITY INTEGRALS = -5374.969164 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96603 -0.82509 v5,v5c,v5x 0.14095 0.96603 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673812 -3.1673812 -3.1673812 -3.1634147 -3.1528441 :EIG00006: -3.1528441 -3.1528441 -3.1491865 -3.1491865 -3.1478395 :EIG00011: -3.1478395 -3.1478395 -0.1806986 0.2051403 0.2051403 :EIG00016: 0.2051403 0.4023087 0.4023087 0.4023087 0.5070531 :EIG00021: 0.5070531 0.5070531 0.5329251 0.5536013 0.5536013 :EIG00026: 0.5687476 0.5687476 0.5687476 0.6137224 0.6137224 :EIG00031: 0.6137224 0.7155782 0.7155782 0.7155782 0.7249677 :EIG00036: 0.7249677 0.7796775 0.7796775 0.7796775 0.9715840 :EIG00041: 0.9715840 0.9715840 1.0125549 1.0125549 1.0572734 :EIG00046: 1.0572734 1.0572734 1.1721022 1.2517231 1.2517231 :EIG00051: 1.2517231 1.3944122 1.3944122 1.3944122 1.4904567 :EIG00056: 1.5380216 1.5426397 1.5426397 1.5426397 1.8752834 :EIG00061: 1.8752834 2.0500244 2.0500244 2.0500244 2.1076624 :EIG00066: 2.1505462 2.1505462 2.2030067 2.2030067 2.2030067 :EIG00071: 2.3177710 2.3177710 2.3177710 2.4750269 2.4750269 :EIG00076: 2.4750269 2.5118944 2.5118944 2.5433483 2.5433483 :EIG00081: 2.5433483 2.7225847 2.7225847 2.7225847 2.7771474 :EIG00086: 2.8876788 2.8876788 2.8876788 2.9033198 2.9312301 :EIG00091: 2.9312301 2.9312301 ******************************************************** :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 0.564213 0.595452 2.00000000 :BAN00027: 27 0.566900 0.619126 2.00000000 :BAN00028: 28 0.567751 0.620151 2.00000000 :BAN00029: 29 0.596524 0.677340 2.00000000 :BAN00030: 30 0.610705 0.678322 2.00000000 :BAN00031: 31 0.613722 0.682983 2.00000000 :BAN00032: 32 0.648040 0.715578 2.00000000 :BAN00033: 33 0.665438 0.715578 2.00000000 :BAN00034: 34 0.665978 0.723541 2.00000000 :BAN00035: 35 0.686213 0.731139 2.00000000 :BAN00036: 36 0.686651 0.734056 2.00000000 :BAN00037: 37 0.740736 0.781230 0.00000000 :BAN00038: 38 0.746124 0.782749 0.00000000 :BAN00039: 39 0.770664 0.879145 0.00000000 :BAN00040: 40 0.771228 0.971584 0.00000000 :BAN00041: 41 0.894383 1.152767 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73406 :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 = 0.82021 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1527 0.0242 2.1545 4.2940 0.0000 1.4225 2.5858 2.1444 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1526 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.688412 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215583 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.681642234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.524 0.000 0.000 -102.524 :1S 001: 1S -513.055780123 Ry :2S 001: 2S -58.989251913 Ry :2PP001: 2P* -50.690692259 Ry :2P 001: 2P -49.773331597 Ry :3S 001: 3S -5.648733873 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.363 0.000 0.000 178.363 :1S 002: 1S -130.045998114 Ry :2S 002: 2S -9.054081957 Ry :2PP002: 2P* -5.855122155 Ry :2P 002: 2P -5.807634193 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293564 0.000000 14883.126234 14889.419798 :RTO002: 2 7.330708 0.000000 1886.291942 1893.622650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7044056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014520 :DIS : CHARGE DISTANCE ( 0.0036715 for atom 1 spin 1) 0.0025618 :BIG check (qbig,qrms,qtot) 0.122D-02 0.197D-02 0.256D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63597 DISTAN 0.0003445 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004829 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9875 Expected 0.0076 Next 0.0037 All 0.9710 :INFO : Bounds 0.947D-01 0.200D+00 0.269D+02 0.947D-01 :DIRM : MEMORY 8/8 RESCALE 4.014 RED 0.988 PRED 0.008 NEXT 0.004 :INFO : DMIXM and Projections 0.947D-01 0.372D-02 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.573D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.377D-02 ANGLE= 80.2 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713069 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.787 0.000 0.000 10.787 partial forces :FOR002: 2.ATOM 7.940 0.000 0.000 -7.940 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.228 6.228 6.228 partial forces :FCA002: 2.ATOM -4.584 -4.584 -4.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.227877021 6.227877021 6.227877021 partial forces :FGL002: 2.ATOM -4.584160893 -4.584160893 -4.584160893 partial forces ------- FeSi.scf0 -------- --------- :ITE760:760. 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 = 0.64182E+00 :EFG001: EFG = 2.80856 *10**21 V / m**2 V20 TOT/SRF= 2.43229 0.10834 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40428 0.00000 0.00000 -1.40428 0.00000 0.00000 0.00000 -1.40428 0.00000 0.00000 -1.40428 0.00000 0.00000 0.00000 2.80856 0.00000 0.00000 2.80856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05464 *10**21 V / m**2 V20 TOT/SRF= -2.64539 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52732 0.00000 0.00000 1.52732 0.00000 0.00000 0.00000 1.52732 0.00000 0.00000 1.52732 0.00000 0.00000 0.00000 -3.05464 0.00000 0.00000 -3.05464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.383 0.000 0.000 113.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.258 0.000 0.000 -186.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598418E-03 :DEN : DENSITY INTEGRALS = -5374.969461 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673876 -3.1673876 -3.1673876 -3.1634212 -3.1528506 :EIG00006: -3.1528506 -3.1528506 -3.1491930 -3.1491930 -3.1478460 :EIG00011: -3.1478460 -3.1478460 -0.1806976 0.2051411 0.2051411 :EIG00016: 0.2051411 0.4023075 0.4023075 0.4023075 0.5070512 :EIG00021: 0.5070512 0.5070512 0.5329209 0.5535981 0.5535981 :EIG00026: 0.5687428 0.5687428 0.5687428 0.6137190 0.6137190 :EIG00031: 0.6137190 0.7155731 0.7155731 0.7155731 0.7249617 :EIG00036: 0.7249617 0.7796726 0.7796726 0.7796726 0.9715831 :EIG00041: 0.9715831 0.9715831 1.0125531 1.0125531 1.0572715 :EIG00046: 1.0572715 1.0572715 1.1721012 1.2517209 1.2517209 :EIG00051: 1.2517209 1.3944129 1.3944129 1.3944129 1.4904573 :EIG00056: 1.5380212 1.5426404 1.5426404 1.5426404 1.8752839 :EIG00061: 1.8752839 2.0500255 2.0500255 2.0500255 2.1076628 :EIG00066: 2.1505473 2.1505473 2.2030084 2.2030084 2.2030084 :EIG00071: 2.3177712 2.3177712 2.3177712 2.4750267 2.4750267 :EIG00076: 2.4750267 2.5118957 2.5118957 2.5433477 2.5433477 :EIG00081: 2.5433477 2.7225842 2.7225842 2.7225842 2.7771477 :EIG00086: 2.8876781 2.8876781 2.8876781 2.9033199 2.9312307 :EIG00091: 2.9312307 2.9312307 ******************************************************** :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 0.564208 0.595448 2.00000000 :BAN00027: 27 0.566896 0.619122 2.00000000 :BAN00028: 28 0.567746 0.620146 2.00000000 :BAN00029: 29 0.596520 0.677335 2.00000000 :BAN00030: 30 0.610702 0.678316 2.00000000 :BAN00031: 31 0.613719 0.682978 2.00000000 :BAN00032: 32 0.648035 0.715573 2.00000000 :BAN00033: 33 0.665433 0.715573 2.00000000 :BAN00034: 34 0.665974 0.723535 2.00000000 :BAN00035: 35 0.686207 0.731134 2.00000000 :BAN00036: 36 0.686646 0.734051 2.00000000 :BAN00037: 37 0.740731 0.781226 0.00000000 :BAN00038: 38 0.746118 0.782744 0.00000000 :BAN00039: 39 0.770659 0.879142 0.00000000 :BAN00040: 40 0.771223 0.971583 0.00000000 :BAN00041: 41 0.894380 1.152768 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73405 :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 = 0.82020 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1528 0.0242 2.1545 4.2940 0.0000 1.4225 2.5858 2.1444 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1527 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.688351 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5797 0.0000 0.0330 0.0526 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215621 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.681936511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.571 0.000 0.000 -102.571 :1S 001: 1S -513.055766017 Ry :2S 001: 2S -58.989250170 Ry :2PP001: 2P* -50.690689036 Ry :2P 001: 2P -49.773328505 Ry :3S 001: 3S -5.648740562 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.323 0.000 0.000 178.323 :1S 002: 1S -130.045979841 Ry :2S 002: 2S -9.054073608 Ry :2PP002: 2P* -5.855113074 Ry :2P 002: 2P -5.807625144 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293575 0.000000 14883.126034 14889.419609 :RTO002: 2 7.330660 0.000000 1886.291864 1893.622524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7043334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014352 :DIS : CHARGE DISTANCE ( 0.0036243 for atom 1 spin 1) 0.0025297 :BIG check (qbig,qrms,qtot) 0.121D-02 0.195D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63601 DISTAN 0.0003392 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004778 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9871 Expected 0.0037 Next 0.0026 All 0.9893 :INFO : Bounds 0.957D-01 0.200D+00 0.378D+02 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 4.059 RED 0.987 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.957D-01 0.265D-02 :DIRP : |BROYD|= 0.439D-04 |PRATT|= 0.576D-03 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.377D-02 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.812 0.000 0.000 10.812 partial forces :FOR002: 2.ATOM 7.935 0.000 0.000 -7.935 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.242 6.242 6.242 partial forces :FCA002: 2.ATOM -4.581 -4.581 -4.581 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.242310777 6.242310777 6.242310777 partial forces :FGL002: 2.ATOM -4.581274142 -4.581274142 -4.581274142 partial forces ------- FeSi.scf0 -------- --------- :ITE761:761. 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 = 0.64182E+00 :EFG001: EFG = 2.80872 *10**21 V / m**2 V20 TOT/SRF= 2.43242 0.10833 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40436 0.00000 0.00000 -1.40436 0.00000 0.00000 0.00000 -1.40436 0.00000 0.00000 -1.40436 0.00000 0.00000 0.00000 2.80872 0.00000 0.00000 2.80872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05459 *10**21 V / m**2 V20 TOT/SRF= -2.64535 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52729 0.00000 0.00000 1.52729 0.00000 0.00000 0.00000 1.52729 0.00000 0.00000 1.52729 0.00000 0.00000 0.00000 -3.05459 0.00000 0.00000 -3.05459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.415 0.000 0.000 113.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.240 0.000 0.000 -186.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598521E-03 :DEN : DENSITY INTEGRALS = -5374.969055 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673930 -3.1673930 -3.1673930 -3.1634266 -3.1528559 :EIG00006: -3.1528559 -3.1528559 -3.1491983 -3.1491983 -3.1478513 :EIG00011: -3.1478513 -3.1478513 -0.1806976 0.2051410 0.2051410 :EIG00016: 0.2051410 0.4023063 0.4023063 0.4023063 0.5070492 :EIG00021: 0.5070492 0.5070492 0.5329177 0.5535955 0.5535955 :EIG00026: 0.5687392 0.5687392 0.5687392 0.6137163 0.6137163 :EIG00031: 0.6137163 0.7155691 0.7155691 0.7155691 0.7249571 :EIG00036: 0.7249571 0.7796684 0.7796684 0.7796684 0.9715815 :EIG00041: 0.9715815 0.9715815 1.0125510 1.0125510 1.0572694 :EIG00046: 1.0572694 1.0572694 1.1720999 1.2517193 1.2517193 :EIG00051: 1.2517193 1.3944128 1.3944128 1.3944128 1.4904569 :EIG00056: 1.5380206 1.5426400 1.5426400 1.5426400 1.8752837 :EIG00061: 1.8752837 2.0500253 2.0500253 2.0500253 2.1076624 :EIG00066: 2.1505474 2.1505474 2.2030087 2.2030087 2.2030087 :EIG00071: 2.3177708 2.3177708 2.3177708 2.4750262 2.4750262 :EIG00076: 2.4750262 2.5118959 2.5118959 2.5433470 2.5433470 :EIG00081: 2.5433470 2.7225834 2.7225834 2.7225834 2.7771475 :EIG00086: 2.8876770 2.8876770 2.8876770 2.9033195 2.9312304 :EIG00091: 2.9312304 2.9312304 ******************************************************** :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 0.564205 0.595445 2.00000000 :BAN00027: 27 0.566893 0.619118 2.00000000 :BAN00028: 28 0.567743 0.620143 2.00000000 :BAN00029: 29 0.596517 0.677331 2.00000000 :BAN00030: 30 0.610700 0.678312 2.00000000 :BAN00031: 31 0.613716 0.682974 2.00000000 :BAN00032: 32 0.648031 0.715569 2.00000000 :BAN00033: 33 0.665430 0.715569 2.00000000 :BAN00034: 34 0.665970 0.723530 2.00000000 :BAN00035: 35 0.686203 0.731129 2.00000000 :BAN00036: 36 0.686642 0.734047 2.00000000 :BAN00037: 37 0.740726 0.781222 0.00000000 :BAN00038: 38 0.746114 0.782741 0.00000000 :BAN00039: 39 0.770654 0.879139 0.00000000 :BAN00040: 40 0.771219 0.971581 0.00000000 :BAN00041: 41 0.894377 1.152768 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73405 :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 = 0.82020 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1528 0.0242 2.1545 4.2940 0.0000 1.4225 2.5859 2.1444 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1527 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.688288 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5797 0.0000 0.0330 0.0526 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215644 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.682183465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.594 0.000 0.000 -102.594 :1S 001: 1S -513.055772693 Ry :2S 001: 2S -58.989259035 Ry :2PP001: 2P* -50.690697735 Ry :2P 001: 2P -49.773337217 Ry :3S 001: 3S -5.648746196 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.309 0.000 0.000 178.309 :1S 002: 1S -130.045971255 Ry :2S 002: 2S -9.054069412 Ry :2PP002: 2P* -5.855108553 Ry :2P 002: 2P -5.807620638 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293573 0.000000 14883.126084 14889.419657 :RTO002: 2 7.330632 0.000000 1886.291828 1893.622459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7042817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8416930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014240 :DIS : CHARGE DISTANCE ( 0.0035946 for atom 1 spin 1) 0.0025093 :BIG check (qbig,qrms,qtot) 0.120D-02 0.193D-02 0.251D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63606 DISTAN 0.0003364 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004737 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9916 Expected 0.0026 Next 0.0026 All 0.9913 :INFO : Bounds 0.965D-01 0.200D+00 0.391D+02 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 4.112 RED 0.992 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.965D-01 0.256D-02 :DIRP : |BROYD|= 0.205D-04 |PRATT|= 0.584D-03 ANGLE= 123.5 DEGREES :DIRB : |BROYD|= 0.964D-04 |PRATT|= 0.377D-02 ANGLE= 148.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.821 0.000 0.000 10.821 partial forces :FOR002: 2.ATOM 7.931 0.000 0.000 -7.931 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.248 6.248 6.248 partial forces :FCA002: 2.ATOM -4.579 -4.579 -4.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.247506930 6.247506930 6.247506930 partial forces :FGL002: 2.ATOM -4.578964741 -4.578964741 -4.578964741 partial forces ------- FeSi.scf0 -------- --------- :ITE762:762. 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 = 0.64182E+00 :EFG001: EFG = 2.80852 *10**21 V / m**2 V20 TOT/SRF= 2.43225 0.10833 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40426 0.00000 0.00000 -1.40426 0.00000 0.00000 0.00000 -1.40426 0.00000 0.00000 -1.40426 0.00000 0.00000 0.00000 2.80852 0.00000 0.00000 2.80852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05460 *10**21 V / m**2 V20 TOT/SRF= -2.64536 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52730 0.00000 0.00000 1.52730 0.00000 0.00000 0.00000 1.52730 0.00000 0.00000 1.52730 0.00000 0.00000 0.00000 -3.05460 0.00000 0.00000 -3.05460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.427 0.000 0.000 113.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.229 0.000 0.000 -186.229 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598495E-03 :DEN : DENSITY INTEGRALS = -5374.969911 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673837 -3.1673837 -3.1673837 -3.1634173 -3.1528475 :EIG00006: -3.1528475 -3.1528475 -3.1491899 -3.1491899 -3.1478429 :EIG00011: -3.1478429 -3.1478429 -0.1806981 0.2051409 0.2051409 :EIG00016: 0.2051409 0.4023074 0.4023074 0.4023074 0.5070526 :EIG00021: 0.5070526 0.5070526 0.5329228 0.5535996 0.5535996 :EIG00026: 0.5687444 0.5687444 0.5687444 0.6137204 0.6137204 :EIG00031: 0.6137204 0.7155753 0.7155753 0.7155753 0.7249641 :EIG00036: 0.7249641 0.7796753 0.7796753 0.7796753 0.9715844 :EIG00041: 0.9715844 0.9715844 1.0125543 1.0125543 1.0572724 :EIG00046: 1.0572724 1.0572724 1.1721012 1.2517209 1.2517209 :EIG00051: 1.2517209 1.3944124 1.3944124 1.3944124 1.4904574 :EIG00056: 1.5380211 1.5426404 1.5426404 1.5426404 1.8752835 :EIG00061: 1.8752835 2.0500253 2.0500253 2.0500253 2.1076631 :EIG00066: 2.1505468 2.1505468 2.2030080 2.2030080 2.2030080 :EIG00071: 2.3177707 2.3177707 2.3177707 2.4750262 2.4750262 :EIG00076: 2.4750262 2.5118951 2.5118951 2.5433473 2.5433473 :EIG00081: 2.5433473 2.7225839 2.7225839 2.7225839 2.7771469 :EIG00086: 2.8876783 2.8876783 2.8876783 2.9033200 2.9312307 :EIG00091: 2.9312307 2.9312307 ******************************************************** :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 0.564210 0.595449 2.00000000 :BAN00027: 27 0.566898 0.619124 2.00000000 :BAN00028: 28 0.567748 0.620148 2.00000000 :BAN00029: 29 0.596522 0.677337 2.00000000 :BAN00030: 30 0.610703 0.678318 2.00000000 :BAN00031: 31 0.613720 0.682980 2.00000000 :BAN00032: 32 0.648037 0.715575 2.00000000 :BAN00033: 33 0.665435 0.715575 2.00000000 :BAN00034: 34 0.665976 0.723537 2.00000000 :BAN00035: 35 0.686210 0.731136 2.00000000 :BAN00036: 36 0.686648 0.734053 2.00000000 :BAN00037: 37 0.740733 0.781228 0.00000000 :BAN00038: 38 0.746121 0.782746 0.00000000 :BAN00039: 39 0.770661 0.879144 0.00000000 :BAN00040: 40 0.771225 0.971584 0.00000000 :BAN00041: 41 0.894382 1.152768 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73405 :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 = 0.82020 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3490 6.4486 6.1527 0.0242 2.1545 4.2940 0.0000 1.4225 2.5858 2.1444 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4700 0.3707 6.1527 0.6231 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.688479 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9205 0.1585 0.0137 0.3407 0.5797 0.0000 0.0330 0.0526 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2200 0.9200 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.215619 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.681797548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.2900426296 = 26.4538177288 sum_i Sigma_oo(i)*n(i)/2= 82.7336779908 *n/2= 82.8599280492 :EORB -1.04952704734 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.598 0.000 0.000 -102.598 :1S 001: 1S -513.055761652 Ry :2S 001: 2S -58.989246738 Ry :2PP001: 2P* -50.690685540 Ry :2P 001: 2P -49.773325014 Ry :3S 001: 3S -5.648737100 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.299 0.000 0.000 178.299 :1S 002: 1S -130.045971567 Ry :2S 002: 2S -9.054071549 Ry :2PP002: 2P* -5.855110556 Ry :2P 002: 2P -5.807622647 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.293580 0.000000 14883.126020 14889.419600 :RTO002: 2 7.330675 0.000000 1886.291815 1893.622490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7043706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014444 :DIS : CHARGE DISTANCE ( 0.0036439 for atom 1 spin 1) 0.0025441 :BIG check (qbig,qrms,qtot) 0.121D-02 0.196D-02 0.254D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63604 DISTAN 0.0003407 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004804 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0134 Expected 0.0026 Next 0.0034 All 1.0141 :INFO : Bounds 0.952D-01 0.200D+00 0.291D+02 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 1.013 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.952D-01 0.344D-02 :DIRP : |BROYD|= 0.769D-04 |PRATT|= 0.591D-03 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.420D-03 |PRATT|= 0.377D-02 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.829 0.000 0.000 10.829 partial forces :FOR002: 2.ATOM 7.930 0.000 0.000 -7.930 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.252 6.252 6.252 partial forces :FCA002: 2.ATOM -4.578 -4.578 -4.578 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.252125731 6.252125731 6.252125731 partial forces :FGL002: 2.ATOM -4.578387390 -4.578387390 -4.578387390 partial forces ------- FeSi.scf0 -------- --------- :ITE763:763. 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 = 0.64182E+00 :EFG001: EFG = 2.80937 *10**21 V / m**2 V20 TOT/SRF= 2.43299 0.10834 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40469 0.00000 0.00000 -1.40469 0.00000 0.00000 0.00000 -1.40469 0.00000 0.00000 -1.40469 0.00000 0.00000 0.00000 2.80937 0.00000 0.00000 2.80937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05454 *10**21 V / m**2 V20 TOT/SRF= -2.64531 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52727 0.00000 0.00000 1.52727 0.00000 0.00000 0.00000 1.52727 0.00000 0.00000 1.52727 0.00000 0.00000 0.00000 -3.05454 0.00000 0.00000 -3.05454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.398 0.000 0.000 113.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.263 0.000 0.000 -186.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598604E-03 :DEN : DENSITY INTEGRALS = -5374.967426 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674157 -3.1674157 -3.1674157 -3.1634494 -3.1528757 :EIG00006: -3.1528757 -3.1528757 -3.1492182 -3.1492182 -3.1478712 :EIG00011: -3.1478712 -3.1478712 -0.1806958 0.2051420 0.2051420 :EIG00016: 0.2051420 0.4023039 0.4023039 0.4023039 0.5070411 :EIG00021: 0.5070411 0.5070411 0.5329052 0.5535856 0.5535856 :EIG00026: 0.5687267 0.5687267 0.5687267 0.6137066 0.6137066 :EIG00031: 0.6137066 0.7155541 0.7155541 0.7155541 0.7249407 :EIG00036: 0.7249407 0.7796518 0.7796518 0.7796518 0.9715750 :EIG00041: 0.9715750 0.9715750 1.0125436 1.0125436 1.0572627 :EIG00046: 1.0572627 1.0572627 1.1720973 1.2517155 1.2517155 :EIG00051: 1.2517155 1.3944142 1.3944142 1.3944142 1.4904561 :EIG00056: 1.5380198 1.5426395 1.5426395 1.5426395 1.8752848 :EIG00061: 1.8752848 2.0500261 2.0500261 2.0500261 2.1076611 :EIG00066: 2.1505495 2.1505495 2.2030111 2.2030111 2.2030111 :EIG00071: 2.3177715 2.3177715 2.3177715 2.4750266 2.4750266 :EIG00076: 2.4750266 2.5118987 2.5118987 2.5433465 2.5433465 :EIG00081: 2.5433465 2.7225825 2.7225825 2.7225825 2.7771494 :EIG00086: 2.8876741 2.8876741 2.8876741 2.9033186 2.9312302 :EIG00091: 2.9312302 2.9312302 ******************************************************** :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 0.564192 0.595434 2.00000000 :BAN00027: 27 0.566881 0.619104 2.00000000 :BAN00028: 28 0.567731 0.620128 2.00000000 :BAN00029: 29 0.596506 0.677316 2.00000000 :BAN00030: 30 0.610692 0.678298 2.00000000 :BAN00031: 31 0.613707 0.682958 2.00000000 :BAN00032: 32 0.648016 0.715554 2.00000000 :BAN00033: 33 0.665416 0.715554 2.00000000 :BAN00034: 34 0.665956 0.723514 2.00000000 :BAN00035: 35 0.686187 0.731114 2.00000000 :BAN00036: 36 0.686626 0.734031 2.00000000 :BAN00037: 37 0.740708 0.781208 0.00000000 :BAN00038: 38 0.746097 0.782727 0.00000000 :BAN00039: 39 0.770638 0.879129 0.00000000 :BAN00040: 40 0.771202 0.971575 0.00000000 :BAN00041: 41 0.894365 1.152769 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73403 :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 = 0.82052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1509 0.0242 2.1546 4.2942 0.0000 1.4221 2.5851 2.1437 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3491 0.2244 0.4702 0.3707 6.1508 0.6231 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.682058 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9209 0.1586 0.0137 0.3409 0.5801 0.0000 0.0330 0.0527 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2202 0.9204 0.4293 0.1582 0.5635 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.212832 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.681448716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.594 0.000 0.000 -102.594 :1S 001: 1S -513.055786328 Ry :2S 001: 2S -58.989281027 Ry :2PP001: 2P* -50.690718744 Ry :2P 001: 2P -49.773358310 Ry :3S 001: 3S -5.648767888 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.328 0.000 0.000 178.328 :1S 002: 1S -130.045968492 Ry :2S 002: 2S -9.054063070 Ry :2PP002: 2P* -5.855102471 Ry :2P 002: 2P -5.807614547 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295330 0.000000 14883.126080 14889.421410 :RTO002: 2 7.332475 0.000000 1886.291853 1893.624328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7076898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9750246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8424118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021132 :DIS : CHARGE DISTANCE ( 0.0050036 for atom 1 spin 1) 0.0035584 :BIG check (qbig,qrms,qtot) 0.167D-02 0.272D-02 0.356D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63613 DISTAN 0.0004993 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0006582 :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.4187 Expected 0.0034 Next 0.0027 All 1.3728 :INFO : Bounds 0.694D-01 0.200D+00 0.370D+02 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 4.237 RED 1.419 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.694D-01 0.270D-02 :DIRP : |BROYD|= 0.917D-04 |PRATT|= 0.642D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.377D-02 ANGLE= 121.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.804 0.000 0.000 10.804 partial forces :FOR002: 2.ATOM 7.935 0.000 0.000 -7.935 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.238 6.238 6.238 partial forces :FCA002: 2.ATOM -4.581 -4.581 -4.581 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.237691975 6.237691975 6.237691975 partial forces :FGL002: 2.ATOM -4.581274142 -4.581274142 -4.581274142 partial forces ------- FeSi.scf0 -------- --------- :ITE764:764. 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 = 0.64182E+00 :EFG001: EFG = 2.80846 *10**21 V / m**2 V20 TOT/SRF= 2.43219 0.10833 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40423 0.00000 0.00000 -1.40423 0.00000 0.00000 0.00000 -1.40423 0.00000 0.00000 -1.40423 0.00000 0.00000 0.00000 2.80846 0.00000 0.00000 2.80846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05456 *10**21 V / m**2 V20 TOT/SRF= -2.64532 0.05713 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52728 0.00000 0.00000 1.52728 0.00000 0.00000 0.00000 1.52728 0.00000 0.00000 1.52728 0.00000 0.00000 0.00000 -3.05456 0.00000 0.00000 -3.05456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.406 0.000 0.000 113.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.231 0.000 0.000 -186.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598420E-03 :DEN : DENSITY INTEGRALS = -5374.969154 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1673976 -3.1673976 -3.1673976 -3.1634312 -3.1528615 :EIG00006: -3.1528615 -3.1528615 -3.1492040 -3.1492040 -3.1478569 :EIG00011: -3.1478569 -3.1478569 -0.1806958 0.2051429 0.2051429 :EIG00016: 0.2051429 0.4023059 0.4023059 0.4023059 0.5070481 :EIG00021: 0.5070481 0.5070481 0.5329147 0.5535933 0.5535933 :EIG00026: 0.5687352 0.5687352 0.5687352 0.6137135 0.6137135 :EIG00031: 0.6137135 0.7155651 0.7155651 0.7155651 0.7249521 :EIG00036: 0.7249521 0.7796647 0.7796647 0.7796647 0.9715818 :EIG00041: 0.9715818 0.9715818 1.0125503 1.0125503 1.0572682 :EIG00046: 1.0572682 1.0572682 1.1721000 1.2517183 1.2517183 :EIG00051: 1.2517183 1.3944144 1.3944144 1.3944144 1.4904584 :EIG00056: 1.5380208 1.5426416 1.5426416 1.5426416 1.8752852 :EIG00061: 1.8752852 2.0500274 2.0500274 2.0500274 2.1076632 :EIG00066: 2.1505496 2.1505496 2.2030114 2.2030114 2.2030114 :EIG00071: 2.3177720 2.3177720 2.3177720 2.4750269 2.4750269 :EIG00076: 2.4750269 2.5118984 2.5118984 2.5433474 2.5433474 :EIG00081: 2.5433474 2.7225841 2.7225841 2.7225841 2.7771486 :EIG00086: 2.8876768 2.8876768 2.8876768 2.9033205 2.9312320 :EIG00091: 2.9312320 2.9312320 ******************************************************** :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 0.564201 0.595442 2.00000000 :BAN00027: 27 0.566889 0.619114 2.00000000 :BAN00028: 28 0.567740 0.620139 2.00000000 :BAN00029: 29 0.596514 0.677327 2.00000000 :BAN00030: 30 0.610698 0.678308 2.00000000 :BAN00031: 31 0.613714 0.682969 2.00000000 :BAN00032: 32 0.648027 0.715565 2.00000000 :BAN00033: 33 0.665426 0.715565 2.00000000 :BAN00034: 34 0.665966 0.723525 2.00000000 :BAN00035: 35 0.686199 0.731125 2.00000000 :BAN00036: 36 0.686638 0.734043 2.00000000 :BAN00037: 37 0.740722 0.781219 0.00000000 :BAN00038: 38 0.746110 0.782737 0.00000000 :BAN00039: 39 0.770650 0.879138 0.00000000 :BAN00040: 40 0.771214 0.971582 0.00000000 :BAN00041: 41 0.894374 1.152770 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73404 :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 = 0.82053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1508 0.0242 2.1546 4.2942 0.0000 1.4221 2.5851 2.1436 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3491 0.2244 0.4702 0.3707 6.1508 0.6231 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.682867 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9209 0.1586 0.0137 0.3409 0.5801 0.0000 0.0330 0.0527 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2202 0.9204 0.4293 0.1582 0.5635 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.212825 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.680752057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.584 0.000 0.000 -102.584 :1S 001: 1S -513.055770055 Ry :2S 001: 2S -58.989259206 Ry :2PP001: 2P* -50.690697447 Ry :2P 001: 2P -49.773336970 Ry :3S 001: 3S -5.648751517 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.302 0.000 0.000 178.302 :1S 002: 1S -130.045962444 Ry :2S 002: 2S -9.054061483 Ry :2PP002: 2P* -5.855100574 Ry :2P 002: 2P -5.807612664 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295352 0.000000 14883.125990 14889.421342 :RTO002: 2 7.332533 0.000000 1886.291818 1893.624351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7078441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9749592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8424386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021388 :DIS : CHARGE DISTANCE ( 0.0050945 for atom 1 spin 1) 0.0036166 :BIG check (qbig,qrms,qtot) 0.170D-02 0.276D-02 0.362D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63605 DISTAN 0.0005035 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0006701 :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0132 Expected 0.0027 Next 0.0085 All 1.0178 :INFO : Bounds 0.681D-01 0.200D+00 0.117D+02 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 1.013 PRED 0.003 NEXT 0.009 :INFO : DMIXM and Projections 0.681D-01 0.853D-02 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.677D-03 ANGLE= 97.8 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.378D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7185122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.822 0.000 0.000 10.822 partial forces :FOR002: 2.ATOM 7.929 0.000 0.000 -7.929 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.248 6.248 6.248 partial forces :FCA002: 2.ATOM -4.578 -4.578 -4.578 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.248084280 6.248084280 6.248084280 partial forces :FGL002: 2.ATOM -4.577810040 -4.577810040 -4.577810040 partial forces ------- FeSi.scf0 -------- --------- :ITE765:765. 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 = 0.64182E+00 :EFG001: EFG = 2.81191 *10**21 V / m**2 V20 TOT/SRF= 2.43518 0.10835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40595 0.00000 0.00000 -1.40595 0.00000 0.00000 0.00000 -1.40595 0.00000 0.00000 -1.40595 0.00000 0.00000 0.00000 2.81191 0.00000 0.00000 2.81191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38722E+00 :EFG002: EFG = -3.05448 *10**21 V / m**2 V20 TOT/SRF= -2.64526 0.05712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52724 0.00000 0.00000 1.52724 0.00000 0.00000 0.00000 1.52724 0.00000 0.00000 1.52724 0.00000 0.00000 0.00000 -3.05448 0.00000 0.00000 -3.05448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.372 0.000 0.000 113.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.342 0.000 0.000 -186.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599059E-03 :DEN : DENSITY INTEGRALS = -5374.963728 (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 -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERY:v0,v0c,v0x -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERX:v0,v0c,v0x 0.14095 0.96604 -0.82509 v5,v5c,v5x 0.14095 0.96604 -0.82509 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674562 -3.1674562 -3.1674562 -3.1634901 -3.1529057 :EIG00006: -3.1529057 -3.1529057 -3.1492483 -3.1492483 -3.1479015 :EIG00011: -3.1479015 -3.1479015 -0.1806957 0.2051403 0.2051403 :EIG00016: 0.2051403 0.4022994 0.4022994 0.4022994 0.5070258 :EIG00021: 0.5070258 0.5070258 0.5328840 0.5535686 0.5535686 :EIG00026: 0.5687082 0.5687082 0.5687082 0.6136919 0.6136919 :EIG00031: 0.6136919 0.7155301 0.7155301 0.7155301 0.7249167 :EIG00036: 0.7249167 0.7796232 0.7796232 0.7796232 0.9715603 :EIG00041: 0.9715603 0.9715603 1.0125292 1.0125292 1.0572512 :EIG00046: 1.0572512 1.0572512 1.1720915 1.2517095 1.2517095 :EIG00051: 1.2517095 1.3944139 1.3944139 1.3944139 1.4904513 :EIG00056: 1.5380174 1.5426356 1.5426356 1.5426356 1.8752843 :EIG00061: 1.8752843 2.0500236 2.0500236 2.0500236 2.1076561 :EIG00066: 2.1505494 2.1505494 2.2030110 2.2030110 2.2030110 :EIG00071: 2.3177706 2.3177706 2.3177706 2.4750260 2.4750260 :EIG00076: 2.4750260 2.5118996 2.5118996 2.5433447 2.5433447 :EIG00081: 2.5433447 2.7225793 2.7225793 2.7225793 2.7771513 :EIG00086: 2.8876681 2.8876681 2.8876681 2.9033146 2.9312266 :EIG00091: 2.9312266 2.9312266 ******************************************************** :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 0.564173 0.595419 2.00000000 :BAN00027: 27 0.566861 0.619081 2.00000000 :BAN00028: 28 0.567712 0.620105 2.00000000 :BAN00029: 29 0.596489 0.677295 2.00000000 :BAN00030: 30 0.610678 0.678276 2.00000000 :BAN00031: 31 0.613692 0.682934 2.00000000 :BAN00032: 32 0.647991 0.715530 2.00000000 :BAN00033: 33 0.665393 0.715530 2.00000000 :BAN00034: 34 0.665934 0.723490 2.00000000 :BAN00035: 35 0.686159 0.731089 2.00000000 :BAN00036: 36 0.686600 0.734006 2.00000000 :BAN00037: 37 0.740679 0.781185 0.00000000 :BAN00038: 38 0.746069 0.782703 0.00000000 :BAN00039: 39 0.770611 0.879109 0.00000000 :BAN00040: 40 0.771176 0.971560 0.00000000 :BAN00041: 41 0.894344 1.152766 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73401 :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 = 0.82049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1511 0.0242 2.1546 4.2942 0.0000 1.4222 2.5851 2.1438 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 5.9786 -3.1556 0.0001 -3.1537 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: 0.3491 0.2244 0.4702 0.3707 6.1510 0.6231 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.679953 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9209 0.1586 0.0137 0.3408 0.5800 0.0000 0.0330 0.0527 0.0729 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 -3.1592 0.0005 -3.1584 0.0004 -3.1573 0.0002 -3.1567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2202 0.9204 0.4293 0.1582 0.5635 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.212877 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.682953113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.621 0.000 0.000 -102.621 :1S 001: 1S -513.055820372 Ry :2S 001: 2S -58.989327364 Ry :2PP001: 2P* -50.690763824 Ry :2P 001: 2P -49.773403493 Ry :3S 001: 3S -5.648803296 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.396 0.000 0.000 178.396 :1S 002: 1S -130.045984322 Ry :2S 002: 2S -9.054065618 Ry :2PP002: 2P* -5.855105954 Ry :2P 002: 2P -5.807617990 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295282 0.000000 14883.126243 14889.421525 :RTO002: 2 7.332325 0.000000 1886.291953 1893.624278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7073635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9751672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8423508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7185127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020513 :DIS : CHARGE DISTANCE ( 0.0048105 for atom 1 spin 1) 0.0034309 :BIG check (qbig,qrms,qtot) 0.160D-02 0.261D-02 0.343D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63635 DISTAN 0.0004881 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0006324 :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9567 Expected 0.0085 Next 0.0501 All 0.9448 :INFO : Bounds 0.721D-01 0.200D+00 0.199D+01 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 5.070 RED 0.957 PRED 0.009 NEXT 0.050 :INFO : DMIXM and Projections 0.721D-01 0.501D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.781D-03 ANGLE= 104.1 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.380D-02 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7188343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.751 0.000 0.000 10.751 partial forces :FOR002: 2.ATOM 7.946 0.000 0.000 -7.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.207 6.207 6.207 partial forces :FCA002: 2.ATOM -4.588 -4.588 -4.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.207092413 6.207092413 6.207092413 partial forces :FGL002: 2.ATOM -4.587624994 -4.587624994 -4.587624994 partial forces ------- FeSi.scf0 -------- --------- :ITE766:766. 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 = 0.64185E+00 :EFG001: EFG = 2.82764 *10**21 V / m**2 V20 TOT/SRF= 2.44881 0.10846 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41382 0.00000 0.00000 -1.41382 0.00000 0.00000 0.00000 -1.41382 0.00000 0.00000 -1.41382 0.00000 0.00000 0.00000 2.82764 0.00000 0.00000 2.82764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38723E+00 :EFG002: EFG = -3.05447 *10**21 V / m**2 V20 TOT/SRF= -2.64525 0.05705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52724 0.00000 0.00000 1.52724 0.00000 0.00000 0.00000 1.52724 0.00000 0.00000 1.52724 0.00000 0.00000 0.00000 -3.05447 0.00000 0.00000 -3.05447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.318 0.000 0.000 113.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.761 0.000 0.000 -186.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3601873E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3601873E-03 :DEN : DENSITY INTEGRALS = -5374.941962 (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 -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERY:v0,v0c,v0x -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERX:v0,v0c,v0x 0.14097 0.96607 -0.82510 v5,v5c,v5x 0.14097 0.96607 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1676834 -3.1676834 -3.1676834 -3.1637187 -3.1530685 :EIG00006: -3.1530685 -3.1530685 -3.1494117 -3.1494117 -3.1480655 :EIG00011: -3.1480655 -3.1480655 -0.1806985 0.2051263 0.2051263 :EIG00016: 0.2051263 0.4022750 0.4022750 0.4022750 0.5069393 :EIG00021: 0.5069393 0.5069393 0.5327673 0.5534746 0.5534746 :EIG00026: 0.5686107 0.5686107 0.5686107 0.6136131 0.6136131 :EIG00031: 0.6136131 0.7153991 0.7153991 0.7153991 0.7247885 :EIG00036: 0.7247885 0.7794648 0.7794648 0.7794648 0.9714727 :EIG00041: 0.9714727 0.9714727 1.0124467 1.0124467 1.0571867 :EIG00046: 1.0571867 1.0571867 1.1720582 1.2516777 1.2516777 :EIG00051: 1.2516777 1.3944089 1.3944089 1.3944089 1.4904198 :EIG00056: 1.5380046 1.5426086 1.5426086 1.5426086 1.8752789 :EIG00061: 1.8752789 2.0500046 2.0500046 2.0500046 2.1076264 :EIG00066: 2.1505440 2.1505440 2.2030042 2.2030042 2.2030042 :EIG00071: 2.3177634 2.3177634 2.3177634 2.4750218 2.4750218 :EIG00076: 2.4750218 2.5118990 2.5118990 2.5433343 2.5433343 :EIG00081: 2.5433343 2.7225598 2.7225598 2.7225598 2.7771602 :EIG00086: 2.8876350 2.8876350 2.8876350 2.9032897 2.9312027 :EIG00091: 2.9312027 2.9312027 ******************************************************** :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 0.564068 0.595333 2.00000000 :BAN00027: 27 0.566758 0.618954 2.00000000 :BAN00028: 28 0.567607 0.619978 2.00000000 :BAN00029: 29 0.596395 0.677180 2.00000000 :BAN00030: 30 0.610605 0.678164 2.00000000 :BAN00031: 31 0.613613 0.682806 2.00000000 :BAN00032: 32 0.647854 0.715399 2.00000000 :BAN00033: 33 0.665272 0.715399 2.00000000 :BAN00034: 34 0.665812 0.723361 2.00000000 :BAN00035: 35 0.686007 0.730957 2.00000000 :BAN00036: 36 0.686461 0.733870 2.00000000 :BAN00037: 37 0.740520 0.781054 0.00000000 :BAN00038: 38 0.745912 0.782574 0.00000000 :BAN00039: 39 0.770466 0.879001 0.00000000 :BAN00040: 40 0.771030 0.971473 0.00000000 :BAN00041: 41 0.894228 1.152746 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73387 :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 = 0.82034 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1519 0.0242 2.1546 4.2941 0.0000 1.4224 2.5852 2.1443 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 5.9786 -3.1558 0.0001 -3.1538 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: 0.3490 0.2244 0.4701 0.3706 6.1518 0.6230 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.666434 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9207 0.1585 0.0137 0.3408 0.5799 0.0000 0.0330 0.0526 0.0729 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 -3.1594 0.0005 -3.1586 0.0004 -3.1575 0.0002 -3.1569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2201 0.9202 0.4292 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.212796 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.691251387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.846 0.000 0.000 -102.846 :1S 001: 1S -513.056019491 Ry :2S 001: 2S -58.989593033 Ry :2PP001: 2P* -50.691023062 Ry :2P 001: 2P -49.773663249 Ry :3S 001: 3S -5.648998648 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.746 0.000 0.000 178.746 :1S 002: 1S -130.046094759 Ry :2S 002: 2S -9.054103893 Ry :2PP002: 2P* -5.855149260 Ry :2P 002: 2P -5.807661064 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.294981 0.000000 14883.127368 14889.422349 :RTO002: 2 7.331693 0.000000 1886.292519 1893.624212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7055412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9759286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8420453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7188345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8402287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017703 :DIS : CHARGE DISTANCE ( 0.0037466 for atom 1 spin 1) 0.0027584 :BIG check (qbig,qrms,qtot) 0.125D-02 0.207D-02 0.276D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63758 DISTAN 0.0004545 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004920 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.8580 Expected 0.0501 Next 0.0560 All 0.7848 :INFO : Bounds 0.919D-01 0.200D+00 0.179D+01 0.919D-01 :DIRM : MEMORY 8/8 RESCALE 4.989 RED 0.858 PRED 0.050 NEXT 0.056 :INFO : DMIXM and Projections 0.919D-01 0.560D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.911D-03 ANGLE= 126.7 DEGREES :DIRB : |BROYD|= 0.754D-03 |PRATT|= 0.379D-02 ANGLE= 123.2 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7187251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.472 0.000 0.000 10.472 partial forces :FOR002: 2.ATOM 8.015 0.000 0.000 -8.015 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.046 6.046 6.046 partial forces :FCA002: 2.ATOM -4.627 -4.627 -4.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.046011696 6.046011696 6.046011696 partial forces :FGL002: 2.ATOM -4.627462161 -4.627462161 -4.627462161 partial forces ------- FeSi.scf0 -------- --------- :ITE767:767. 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 = 0.64186E+00 :EFG001: EFG = 2.82828 *10**21 V / m**2 V20 TOT/SRF= 2.44936 0.10844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41414 0.00000 0.00000 -1.41414 0.00000 0.00000 0.00000 -1.41414 0.00000 0.00000 -1.41414 0.00000 0.00000 0.00000 2.82828 0.00000 0.00000 2.82828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38721E+00 :EFG002: EFG = -3.05478 *10**21 V / m**2 V20 TOT/SRF= -2.64552 0.05703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52739 0.00000 0.00000 1.52739 0.00000 0.00000 0.00000 1.52739 0.00000 0.00000 1.52739 0.00000 0.00000 0.00000 -3.05478 0.00000 0.00000 -3.05478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.513 0.000 0.000 113.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.621 0.000 0.000 -186.621 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602013E-03 :DEN : DENSITY INTEGRALS = -5374.945227 (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 -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERY:v0,v0c,v0x -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERX:v0,v0c,v0x 0.14097 0.96607 -0.82510 v5,v5c,v5x 0.14097 0.96607 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1676361 -3.1676361 -3.1676361 -3.1636712 -3.1530213 :EIG00006: -3.1530213 -3.1530213 -3.1493643 -3.1493643 -3.1480181 :EIG00011: -3.1480181 -3.1480181 -0.1807037 0.2051225 0.2051225 :EIG00016: 0.2051225 0.4022801 0.4022801 0.4022801 0.5069576 :EIG00021: 0.5069576 0.5069576 0.5327951 0.5534966 0.5534966 :EIG00026: 0.5686410 0.5686410 0.5686410 0.6136369 0.6136369 :EIG00031: 0.6136369 0.7154331 0.7154331 0.7154331 0.7248283 :EIG00036: 0.7248283 0.7795015 0.7795015 0.7795015 0.9714847 :EIG00041: 0.9714847 0.9714847 1.0124620 1.0124620 1.0572018 :EIG00046: 1.0572018 1.0572018 1.1720629 1.2516857 1.2516857 :EIG00051: 1.2516857 1.3944042 1.3944042 1.3944042 1.4904197 :EIG00056: 1.5380062 1.5426078 1.5426078 1.5426078 1.8752754 :EIG00061: 1.8752754 2.0500011 2.0500011 2.0500011 2.1076293 :EIG00066: 2.1505373 2.1505373 2.2029965 2.2029965 2.2029965 :EIG00071: 2.3177605 2.3177606 2.3177606 2.4750203 2.4750203 :EIG00076: 2.4750203 2.5118903 2.5118903 2.5433346 2.5433346 :EIG00081: 2.5433346 2.7225605 2.7225605 2.7225605 2.7771542 :EIG00086: 2.8876417 2.8876417 2.8876417 2.9032911 2.9312019 :EIG00091: 2.9312019 2.9312019 ******************************************************** :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 0.564097 0.595358 2.00000000 :BAN00027: 27 0.566787 0.618987 2.00000000 :BAN00028: 28 0.567636 0.620010 2.00000000 :BAN00029: 29 0.596421 0.677215 2.00000000 :BAN00030: 30 0.610624 0.678199 2.00000000 :BAN00031: 31 0.613637 0.682842 2.00000000 :BAN00032: 32 0.647889 0.715433 2.00000000 :BAN00033: 33 0.665304 0.715433 2.00000000 :BAN00034: 34 0.665844 0.723401 2.00000000 :BAN00035: 35 0.686044 0.730994 2.00000000 :BAN00036: 36 0.686498 0.733904 2.00000000 :BAN00037: 37 0.740560 0.781085 0.00000000 :BAN00038: 38 0.745951 0.782604 0.00000000 :BAN00039: 39 0.770503 0.879025 0.00000000 :BAN00040: 40 0.771068 0.971485 0.00000000 :BAN00041: 41 0.894255 1.152742 0.00000000 Energy to separate low and high energystates: -0.23070 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73390 :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 = 0.82038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1517 0.0242 2.1546 4.2941 0.0000 1.4223 2.5851 2.1442 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 5.9786 -3.1557 0.0001 -3.1538 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: 0.3490 0.2244 0.4701 0.3706 6.1516 0.6230 0.0241 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.666362 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9208 0.1585 0.0137 0.3408 0.5800 0.0000 0.0330 0.0526 0.0729 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 -3.1594 0.0005 -3.1585 0.0004 -3.1575 0.0002 -3.1568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2201 0.9202 0.4293 0.1581 0.5634 0.0135 0.5949 :VZZ002: EFG INSIDE SPHERE 2 = -3.212578 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.689154813 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.968 0.000 0.000 -102.968 :1S 001: 1S -513.055997392 Ry :2S 001: 2S -58.989550517 Ry :2PP001: 2P* -50.690983106 Ry :2P 001: 2P -49.773623070 Ry :3S 001: 3S -5.648949629 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.622 0.000 0.000 178.622 :1S 002: 1S -130.046096739 Ry :2S 002: 2S -9.054123644 Ry :2PP002: 2P* -5.855167688 Ry :2P 002: 2P -5.807679539 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.294976 0.000000 14883.127532 14889.422508 :RTO002: 2 7.331990 0.000000 1886.292395 1893.624384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7060477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9756913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8421560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7187255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019102 :DIS : CHARGE DISTANCE ( 0.0040269 for atom 1 spin 1) 0.0029685 :BIG check (qbig,qrms,qtot) 0.134D-02 0.223D-02 0.297D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63751 DISTAN 0.0004859 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0005284 :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0715 Expected 0.0560 Next 0.0344 All 1.0737 :INFO : Bounds 0.856D-01 0.200D+00 0.291D+01 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.905 RED 1.072 PRED 0.056 NEXT 0.034 :INFO : DMIXM and Projections 0.856D-01 0.344D-01 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.892D-03 ANGLE= 134.1 DEGREES :DIRB : |BROYD|= 0.314D-02 |PRATT|= 0.379D-02 ANGLE= 125.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7182975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.545 0.000 0.000 10.545 partial forces :FOR002: 2.ATOM 7.999 0.000 0.000 -7.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.088 6.088 6.088 partial forces :FCA002: 2.ATOM -4.618 -4.618 -4.618 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.088158264 6.088158264 6.088158264 partial forces :FGL002: 2.ATOM -4.618224557 -4.618224557 -4.618224557 partial forces ------- FeSi.scf0 -------- --------- :ITE768:768. 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 = 0.64188E+00 :EFG001: EFG = 2.83166 *10**21 V / m**2 V20 TOT/SRF= 2.45229 0.10838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41583 0.00000 0.00000 -1.41583 0.00000 0.00000 0.00000 -1.41583 0.00000 0.00000 -1.41583 0.00000 0.00000 0.00000 2.83166 0.00000 0.00000 2.83166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38714E+00 :EFG002: EFG = -3.05627 *10**21 V / m**2 V20 TOT/SRF= -2.64681 0.05693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52814 0.00000 0.00000 1.52814 0.00000 0.00000 0.00000 1.52814 0.00000 0.00000 1.52814 0.00000 0.00000 0.00000 -3.05627 0.00000 0.00000 -3.05627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 114.192 0.000 0.000 114.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.156 0.000 0.000 -186.156 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602570E-03 :DEN : DENSITY INTEGRALS = -5374.958800 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14096 0.96606 -0.82510 v5,v5c,v5x 0.14096 0.96606 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674310 -3.1674310 -3.1674310 -3.1634656 -3.1528122 :EIG00006: -3.1528122 -3.1528122 -3.1491548 -3.1491548 -3.1478084 :EIG00011: -3.1478084 -3.1478084 -0.1807277 0.2051037 0.2051037 :EIG00016: 0.2051037 0.4023038 0.4023038 0.4023038 0.5070352 :EIG00021: 0.5070352 0.5070352 0.5329163 0.5535926 0.5535926 :EIG00026: 0.5687761 0.5687761 0.5687761 0.6137423 0.6137423 :EIG00031: 0.6137423 0.7155830 0.7155830 0.7155830 0.7250058 :EIG00036: 0.7250058 0.7796613 0.7796613 0.7796613 0.9715340 :EIG00041: 0.9715340 0.9715340 1.0125281 1.0125281 1.0572688 :EIG00046: 1.0572688 1.0572688 1.1720843 1.2517231 1.2517231 :EIG00051: 1.2517231 1.3943823 1.3943823 1.3943823 1.4904168 :EIG00056: 1.5380137 1.5426024 1.5426024 1.5426024 1.8752592 :EIG00061: 1.8752592 2.0499835 2.0499835 2.0499835 2.1076389 :EIG00066: 2.1505061 2.1505061 2.2029604 2.2029604 2.2029604 :EIG00071: 2.3177479 2.3177479 2.3177479 2.4750145 2.4750145 :EIG00076: 2.4750145 2.5118507 2.5118507 2.5433368 2.5433368 :EIG00081: 2.5433368 2.7225636 2.7225636 2.7225636 2.7771295 :EIG00086: 2.8876707 2.8876707 2.8876707 2.9032950 2.9311960 :EIG00091: 2.9311960 2.9311960 ******************************************************** :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 0.564225 0.595469 2.00000000 :BAN00027: 27 0.566913 0.619130 2.00000000 :BAN00028: 28 0.567763 0.620151 2.00000000 :BAN00029: 29 0.596534 0.677372 2.00000000 :BAN00030: 30 0.610707 0.678357 2.00000000 :BAN00031: 31 0.613742 0.683002 2.00000000 :BAN00032: 32 0.648041 0.715583 2.00000000 :BAN00033: 33 0.665446 0.715583 2.00000000 :BAN00034: 34 0.665987 0.723578 2.00000000 :BAN00035: 35 0.686209 0.731155 2.00000000 :BAN00036: 36 0.686660 0.734055 2.00000000 :BAN00037: 37 0.740735 0.781221 0.00000000 :BAN00038: 38 0.746119 0.782738 0.00000000 :BAN00039: 39 0.770669 0.879129 0.00000000 :BAN00040: 40 0.771233 0.971534 0.00000000 :BAN00041: 41 0.894372 1.152721 0.00000000 Energy to separate low and high energystates: -0.23073 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73405 :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 = 0.82054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1505 0.0242 2.1546 4.2942 0.0000 1.4221 2.5847 2.1437 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3490 0.2244 0.4702 0.3707 6.1505 0.6232 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.665258 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9211 0.1586 0.0137 0.3409 0.5802 0.0000 0.0330 0.0527 0.0729 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 -3.1592 0.0005 -3.1583 0.0004 -3.1573 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7504 0.2202 0.9206 0.4293 0.1582 0.5635 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.211537 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.679949057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3264444722 = 26.4584138746 sum_i Sigma_oo(i)*n(i)/2= 82.7653221913 *n/2= 82.8884100629 :EORB -1.04719866037 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.402 0.000 0.000 -103.402 :1S 001: 1S -513.055888881 Ry :2S 001: 2S -58.989357689 Ry :2PP001: 2P* -50.690800769 Ry :2P 001: 2P -49.773439819 Ry :3S 001: 3S -5.648734425 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.211 0.000 0.000 178.211 :1S 002: 1S -130.046152164 Ry :2S 002: 2S -9.054230534 Ry :2PP002: 2P* -5.855270685 Ry :2P 002: 2P -5.807782655 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.294941 0.000000 14883.128097 14889.423038 :RTO002: 2 7.333328 0.000000 1886.292060 1893.625389 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7082725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9746403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8426506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7182979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025385 :DIS : CHARGE DISTANCE ( 0.0052524 for atom 1 spin 1) 0.0038955 :BIG check (qbig,qrms,qtot) 0.175D-02 0.292D-02 0.390D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63718 DISTAN 0.0006357 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0006891 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.3062 Expected 0.0344 Next 0.0265 All 1.3044 :INFO : Bounds 0.656D-01 0.200D+00 0.377D+01 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 4.833 RED 1.306 PRED 0.034 NEXT 0.027 :INFO : DMIXM and Projections 0.656D-01 0.265D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.882D-03 ANGLE= 155.9 DEGREES :DIRB : |BROYD|= 0.386D-03 |PRATT|= 0.379D-02 ANGLE= 133.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7182404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.708988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.790 0.000 0.000 10.790 partial forces :FOR002: 2.ATOM 7.945 0.000 0.000 -7.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.230 6.230 6.230 partial forces :FCA002: 2.ATOM -4.587 -4.587 -4.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.229609072 6.229609072 6.229609072 partial forces :FGL002: 2.ATOM -4.587047644 -4.587047644 -4.587047644 partial forces ------- FeSi.scf0 -------- --------- :ITE769:769. 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 = 0.64188E+00 :EFG001: EFG = 2.83191 *10**21 V / m**2 V20 TOT/SRF= 2.45251 0.10839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41596 0.00000 0.00000 -1.41596 0.00000 0.00000 0.00000 -1.41596 0.00000 0.00000 -1.41596 0.00000 0.00000 0.00000 2.83191 0.00000 0.00000 2.83191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38713E+00 :EFG002: EFG = -3.05645 *10**21 V / m**2 V20 TOT/SRF= -2.64697 0.05692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52823 0.00000 0.00000 1.52823 0.00000 0.00000 0.00000 1.52823 0.00000 0.00000 1.52823 0.00000 0.00000 0.00000 -3.05645 0.00000 0.00000 -3.05645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 114.153 0.000 0.000 114.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.197 0.000 0.000 -186.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602566E-03 :DEN : DENSITY INTEGRALS = -5374.960356 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14096 0.96606 -0.82510 v5,v5c,v5x 0.14096 0.96606 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1674031 -3.1674031 -3.1674031 -3.1634376 -3.1527829 :EIG00006: -3.1527829 -3.1527829 -3.1491254 -3.1491254 -3.1477790 :EIG00011: -3.1477790 -3.1477790 -0.1807317 0.2051005 0.2051005 :EIG00016: 0.2051005 0.4023076 0.4023076 0.4023076 0.5070445 :EIG00021: 0.5070445 0.5070445 0.5329329 0.5536056 0.5536056 :EIG00026: 0.5687953 0.5687953 0.5687953 0.6137567 0.6137567 :EIG00031: 0.6137567 0.7156042 0.7156042 0.7156042 0.7250310 :EIG00036: 0.7250310 0.7796829 0.7796829 0.7796829 0.9715397 :EIG00041: 0.9715397 0.9715397 1.0125368 1.0125368 1.0572781 :EIG00046: 1.0572781 1.0572781 1.1720877 1.2517293 1.2517293 :EIG00051: 1.2517293 1.3943789 1.3943789 1.3943789 1.4904155 :EIG00056: 1.5380146 1.5426009 1.5426009 1.5426009 1.8752566 :EIG00061: 1.8752566 2.0499802 2.0499802 2.0499802 2.1076387 :EIG00066: 2.1505013 2.1505013 2.2029545 2.2029545 2.2029545 :EIG00071: 2.3177463 2.3177464 2.3177464 2.4750139 2.4750139 :EIG00076: 2.4750139 2.5118448 2.5118448 2.5433376 2.5433376 :EIG00081: 2.5433376 2.7225643 2.7225643 2.7225643 2.7771269 :EIG00086: 2.8876741 2.8876741 2.8876741 2.9032944 2.9311941 :EIG00091: 2.9311941 2.9311941 ******************************************************** :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 0.564243 0.595485 2.00000000 :BAN00027: 27 0.566931 0.619149 2.00000000 :BAN00028: 28 0.567781 0.620171 2.00000000 :BAN00029: 29 0.596550 0.677394 2.00000000 :BAN00030: 30 0.610718 0.678379 2.00000000 :BAN00031: 31 0.613757 0.683024 2.00000000 :BAN00032: 32 0.648062 0.715604 2.00000000 :BAN00033: 33 0.665465 0.715604 2.00000000 :BAN00034: 34 0.666006 0.723604 2.00000000 :BAN00035: 35 0.686232 0.731178 2.00000000 :BAN00036: 36 0.686683 0.734076 2.00000000 :BAN00037: 37 0.740759 0.781240 0.00000000 :BAN00038: 38 0.746142 0.782757 0.00000000 :BAN00039: 39 0.770692 0.879143 0.00000000 :BAN00040: 40 0.771256 0.971540 0.00000000 :BAN00041: 41 0.894388 1.152717 0.00000000 Energy to separate low and high energystates: -0.23073 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73408 :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 = 0.82081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.975186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4488 6.1492 0.0242 2.1546 4.2942 0.0000 1.4217 2.5842 2.1432 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 5.9786 -3.1555 0.0001 -3.1536 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: 0.3491 0.2245 0.4703 0.3707 6.1491 0.6232 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.670256 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.847079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7508 0.9214 0.1587 0.0137 0.3410 0.5804 0.0000 0.0330 0.0527 0.0730 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 -3.1591 0.0005 -3.1583 0.0004 -3.1572 0.0002 -3.1566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7505 0.2202 0.9209 0.4293 0.1583 0.5635 0.0135 0.5951 :VZZ002: EFG INSIDE SPHERE 2 = -3.210598 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.678383922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.381 0.000 0.000 -103.381 :1S 001: 1S -513.055867443 Ry :2S 001: 2S -58.989327341 Ry :2PP001: 2P* -50.690771463 Ry :2P 001: 2P -49.773410424 Ry :3S 001: 3S -5.648704498 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.246 0.000 0.000 178.246 :1S 002: 1S -130.046184642 Ry :2S 002: 2S -9.054253810 Ry :2PP002: 2P* -5.855294607 Ry :2P 002: 2P -5.807806542 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295829 0.000000 14883.128079 14889.423907 :RTO002: 2 7.334478 0.000000 1886.292140 1893.626618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7109200 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9734719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8431572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7182400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8400177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030516 :DIS : CHARGE DISTANCE ( 0.0064049 for atom 1 spin 1) 0.0047283 :BIG check (qbig,qrms,qtot) 0.213D-02 0.355D-02 0.473D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63713 DISTAN 0.0007607 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0008404 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.2081 Expected 0.0265 Next 0.0256 All 1.2184 :INFO : Bounds 0.539D-01 0.200D+00 0.390D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.769 RED 1.208 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.539D-01 0.256D-01 :DIRP : |BROYD|= 0.564D-03 |PRATT|= 0.854D-03 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.379D-02 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7184622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.710409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.772 0.000 0.000 10.772 partial forces :FOR002: 2.ATOM 7.951 0.000 0.000 -7.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.219 6.219 6.219 partial forces :FCA002: 2.ATOM -4.591 -4.591 -4.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.219216768 6.219216768 6.219216768 partial forces :FGL002: 2.ATOM -4.590511745 -4.590511745 -4.590511745 partial forces ------- FeSi.scf0 -------- --------- :ITE770:770. 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 = 0.64187E+00 :EFG001: EFG = 2.82927 *10**21 V / m**2 V20 TOT/SRF= 2.45022 0.10840 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41463 0.00000 0.00000 -1.41463 0.00000 0.00000 0.00000 -1.41463 0.00000 0.00000 -1.41463 0.00000 0.00000 0.00000 2.82927 0.00000 0.00000 2.82927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38717E+00 :EFG002: EFG = -3.05557 *10**21 V / m**2 V20 TOT/SRF= -2.64620 0.05698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52778 0.00000 0.00000 1.52778 0.00000 0.00000 0.00000 1.52778 0.00000 0.00000 1.52778 0.00000 0.00000 0.00000 -3.05557 0.00000 0.00000 -3.05557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.946 0.000 0.000 113.946 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.316 0.000 0.000 -186.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602289E-03 :DEN : DENSITY INTEGRALS = -5374.953785 (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 -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERY:v0,v0c,v0x -0.84052 0.00000 -0.84052 v5,v5c,v5x -0.84052 0.00000 -0.84052 :VZERX:v0,v0c,v0x 0.14096 0.96606 -0.82510 v5,v5c,v5x 0.14096 0.96606 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1675112 -3.1675112 -3.1675112 -3.1635459 -3.1528981 :EIG00006: -3.1528981 -3.1528981 -3.1492409 -3.1492409 -3.1478946 :EIG00011: -3.1478946 -3.1478946 -0.1807172 0.2051124 0.2051124 :EIG00016: 0.2051124 0.4022941 0.4022941 0.4022941 0.5070049 :EIG00021: 0.5070049 0.5070049 0.5328680 0.5535542 0.5535542 :EIG00026: 0.5687202 0.5687202 0.5687202 0.6136989 0.6136989 :EIG00031: 0.6136989 0.7155222 0.7155222 0.7155222 0.7249323 :EIG00036: 0.7249323 0.7795976 0.7795976 0.7795976 0.9715161 :EIG00041: 0.9715161 0.9715161 1.0125023 1.0125023 1.0572415 :EIG00046: 1.0572415 1.0572415 1.1720759 1.2517074 1.2517074 :EIG00051: 1.2517074 1.3943918 1.3943918 1.3943918 1.4904194 :EIG00056: 1.5380108 1.5426057 1.5426057 1.5426057 1.8752663 :EIG00061: 1.8752663 2.0499919 2.0499919 2.0499919 2.1076362 :EIG00066: 2.1505198 2.1505198 2.2029765 2.2029765 2.2029765 :EIG00071: 2.3177534 2.3177534 2.3177534 2.4750169 2.4750169 :EIG00076: 2.4750169 2.5118679 2.5118679 2.5433358 2.5433358 :EIG00081: 2.5433358 2.7225626 2.7225626 2.7225626 2.7771395 :EIG00086: 2.8876592 2.8876592 2.8876592 2.9032944 2.9311996 :EIG00091: 2.9311996 2.9311996 ******************************************************** :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 0.564173 0.595424 2.00000000 :BAN00027: 27 0.566862 0.619072 2.00000000 :BAN00028: 28 0.567711 0.620095 2.00000000 :BAN00029: 29 0.596488 0.677307 2.00000000 :BAN00030: 30 0.610673 0.678291 2.00000000 :BAN00031: 31 0.613699 0.682936 2.00000000 :BAN00032: 32 0.647980 0.715522 2.00000000 :BAN00033: 33 0.665388 0.715522 2.00000000 :BAN00034: 34 0.665929 0.723505 2.00000000 :BAN00035: 35 0.686143 0.731089 2.00000000 :BAN00036: 36 0.686595 0.733994 2.00000000 :BAN00037: 37 0.740664 0.781167 0.00000000 :BAN00038: 38 0.746052 0.782684 0.00000000 :BAN00039: 39 0.770602 0.879088 0.00000000 :BAN00040: 40 0.771166 0.971516 0.00000000 :BAN00041: 41 0.894325 1.152731 0.00000000 Energy to separate low and high energystates: -0.23072 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73399 :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 = 0.82072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.975765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4488 6.1498 0.0242 2.1546 4.2942 0.0000 1.4218 2.5845 2.1435 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 5.9786 -3.1556 0.0001 -3.1537 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: 0.3491 0.2245 0.4703 0.3706 6.1497 0.6231 0.0242 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 2.671702 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9212 0.1586 0.0137 0.3409 0.5803 0.0000 0.0330 0.0527 0.0729 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 -3.1592 0.0005 -3.1584 0.0004 -3.1573 0.0002 -3.1567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7504 0.2202 0.9207 0.4293 0.1582 0.5635 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.211228 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.683376849 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.238 0.000 0.000 -103.238 :1S 001: 1S -513.055930712 Ry :2S 001: 2S -58.989433911 Ry :2PP001: 2P* -50.690872720 Ry :2P 001: 2P -49.773512143 Ry :3S 001: 3S -5.648821321 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.353 0.000 0.000 178.353 :1S 002: 1S -130.046114011 Ry :2S 002: 2S -9.054179263 Ry :2PP002: 2P* -5.855220441 Ry :2P 002: 2P -5.807732389 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295861 0.000000 14883.127844 14889.423705 :RTO002: 2 7.333722 0.000000 1886.292134 1893.625855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7097075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9740511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8428811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7184624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027020 :DIS : CHARGE DISTANCE ( 0.0057396 for atom 1 spin 1) 0.0042208 :BIG check (qbig,qrms,qtot) 0.191D-02 0.317D-02 0.422D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63730 DISTAN 0.0006723 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0007527 :REDuction and DMIX in Broyd: 1.0916 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.8897 Expected 0.0256 Next 0.0282 All 0.8950 :INFO : Bounds 0.602D-01 0.200D+00 0.355D+01 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.711 RED 0.890 PRED 0.026 NEXT 0.028 :INFO : DMIXM and Projections 0.602D-01 0.282D-01 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.834D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.959D-03 |PRATT|= 0.378D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7185899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.710621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.708 0.000 0.000 10.708 partial forces :FOR002: 2.ATOM 7.963 0.000 0.000 -7.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.182 6.182 6.182 partial forces :FCA002: 2.ATOM -4.597 -4.597 -4.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.182266353 6.182266353 6.182266353 partial forces :FGL002: 2.ATOM -4.597439948 -4.597439948 -4.597439948 partial forces ------- FeSi.scf0 -------- --------- :ITE771:771. 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 = 0.64186E+00 :EFG001: EFG = 2.82838 *10**21 V / m**2 V20 TOT/SRF= 2.44945 0.10838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41419 0.00000 0.00000 -1.41419 0.00000 0.00000 0.00000 -1.41419 0.00000 0.00000 -1.41419 0.00000 0.00000 0.00000 2.82838 0.00000 0.00000 2.82838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38719E+00 :EFG002: EFG = -3.05506 *10**21 V / m**2 V20 TOT/SRF= -2.64576 0.05702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52753 0.00000 0.00000 1.52753 0.00000 0.00000 0.00000 1.52753 0.00000 0.00000 1.52753 0.00000 0.00000 0.00000 -3.05506 0.00000 0.00000 -3.05506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 114.034 0.000 0.000 114.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.250 0.000 0.000 -186.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881467E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881467E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602402E-03 :DEN : DENSITY INTEGRALS = -5374.950142 (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 -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERY:v0,v0c,v0x -0.84053 0.00000 -0.84053 v5,v5c,v5x -0.84053 0.00000 -0.84053 :VZERX:v0,v0c,v0x 0.14097 0.96607 -0.82510 v5,v5c,v5x 0.14097 0.96607 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1675755 -3.1675755 -3.1675755 -3.1636104 -3.1529661 :EIG00006: -3.1529661 -3.1529661 -3.1493090 -3.1493090 -3.1479628 :EIG00011: -3.1479628 -3.1479628 -0.1807086 0.2051192 0.2051192 :EIG00016: 0.2051192 0.4022854 0.4022854 0.4022854 0.5069829 :EIG00021: 0.5069829 0.5069829 0.5328299 0.5535240 0.5535240 :EIG00026: 0.5686758 0.5686758 0.5686758 0.6136653 0.6136653 :EIG00031: 0.6136653 0.7154734 0.7154734 0.7154734 0.7248740 :EIG00036: 0.7248740 0.7795475 0.7795475 0.7795475 0.9715024 :EIG00041: 0.9715024 0.9715024 1.0124817 1.0124817 1.0572197 :EIG00046: 1.0572197 1.0572197 1.1720680 1.2516931 1.2516931 :EIG00051: 1.2516931 1.3943990 1.3943990 1.3943990 1.4904219 :EIG00056: 1.5380085 1.5426084 1.5426084 1.5426084 1.8752717 :EIG00061: 1.8752717 2.0499988 2.0499988 2.0499988 2.1076360 :EIG00066: 2.1505303 2.1505303 2.2029894 2.2029894 2.2029894 :EIG00071: 2.3177568 2.3177568 2.3177568 2.4750180 2.4750180 :EIG00076: 2.4750180 2.5118807 2.5118807 2.5433338 2.5433338 :EIG00081: 2.5433338 2.7225607 2.7225607 2.7225607 2.7771454 :EIG00086: 2.8876508 2.8876508 2.8876508 2.9032951 2.9312033 :EIG00091: 2.9312033 2.9312033 ******************************************************** :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 0.564131 0.595388 2.00000000 :BAN00027: 27 0.566821 0.619026 2.00000000 :BAN00028: 28 0.567670 0.620050 2.00000000 :BAN00029: 29 0.596452 0.677255 2.00000000 :BAN00030: 30 0.610647 0.678239 2.00000000 :BAN00031: 31 0.613665 0.682885 2.00000000 :BAN00032: 32 0.647932 0.715473 2.00000000 :BAN00033: 33 0.665343 0.715473 2.00000000 :BAN00034: 34 0.665883 0.723447 2.00000000 :BAN00035: 35 0.686091 0.731037 2.00000000 :BAN00036: 36 0.686543 0.733945 2.00000000 :BAN00037: 37 0.740608 0.781123 0.00000000 :BAN00038: 38 0.745998 0.782642 0.00000000 :BAN00039: 39 0.770549 0.879055 0.00000000 :BAN00040: 40 0.771113 0.971502 0.00000000 :BAN00041: 41 0.894287 1.152740 0.00000000 Energy to separate low and high energystates: -0.23071 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73395 :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 = 0.82067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4488 6.1502 0.0242 2.1546 4.2942 0.0000 1.4219 2.5846 2.1436 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 5.9786 -3.1557 0.0001 -3.1537 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: 0.3491 0.2244 0.4703 0.3706 6.1501 0.6231 0.0242 0.5243 :VZZ001: EFG INSIDE SPHERE 1 = 2.672228 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9211 0.1586 0.0137 0.3409 0.5802 0.0000 0.0330 0.0527 0.0729 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 -3.1593 0.0005 -3.1585 0.0004 -3.1574 0.0002 -3.1567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7504 0.2202 0.9206 0.4293 0.1582 0.5634 0.0135 0.5950 :VZZ002: EFG INSIDE SPHERE 2 = -3.211591 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.686325958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.298 0.000 0.000 -103.298 :1S 001: 1S -513.055976488 Ry :2S 001: 2S -58.989503263 Ry :2PP001: 2P* -50.690939345 Ry :2P 001: 2P -49.773579004 Ry :3S 001: 3S -5.648890583 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.296 0.000 0.000 178.296 :1S 002: 1S -130.046042238 Ry :2S 002: 2S -9.054127632 Ry :2PP002: 2P* -5.855167392 Ry :2P 002: 2P -5.807679417 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295872 0.000000 14883.127849 14889.423721 :RTO002: 2 7.333282 0.000000 1886.291959 1893.625241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7089951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9743912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8427191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7185904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8401514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025060 :DIS : CHARGE DISTANCE ( 0.0053472 for atom 1 spin 1) 0.0039266 :BIG check (qbig,qrms,qtot) 0.178D-02 0.295D-02 0.393D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63748 DISTAN 0.0006209 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0007006 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9271 Expected 0.0282 Next 0.0455 All 0.9305 :INFO : Bounds 0.647D-01 0.200D+00 0.220D+01 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 4.657 RED 0.927 PRED 0.028 NEXT 0.045 :INFO : DMIXM and Projections 0.647D-01 0.455D-01 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.818D-03 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.518D-02 |PRATT|= 0.378D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7193918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9797318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.710746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.736 0.000 0.000 10.736 partial forces :FOR002: 2.ATOM 7.954 0.000 0.000 -7.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.198 6.198 6.198 partial forces :FCA002: 2.ATOM -4.592 -4.592 -4.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.198432159 6.198432159 6.198432159 partial forces :FGL002: 2.ATOM -4.592243796 -4.592243796 -4.592243796 partial forces ------- FeSi.scf0 -------- --------- :ITE772:772. 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 = 0.64182E+00 :EFG001: EFG = 2.82203 *10**21 V / m**2 V20 TOT/SRF= 2.44395 0.10834 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41102 0.00000 0.00000 -1.41102 0.00000 0.00000 0.00000 -1.41102 0.00000 0.00000 -1.41102 0.00000 0.00000 0.00000 2.82203 0.00000 0.00000 2.82203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38733E+00 :EFG002: EFG = -3.05241 *10**21 V / m**2 V20 TOT/SRF= -2.64346 0.05721 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52620 0.00000 0.00000 1.52620 0.00000 0.00000 0.00000 1.52620 0.00000 0.00000 1.52620 0.00000 0.00000 0.00000 -3.05241 0.00000 0.00000 -3.05241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.892 0.000 0.000 113.892 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.282 0.000 0.000 -186.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602039E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3602039E-03 :DEN : DENSITY INTEGRALS = -5374.929658 (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 -0.84054 0.00000 -0.84054 v5,v5c,v5x -0.84054 0.00000 -0.84054 :VZERY:v0,v0c,v0x -0.84054 0.00000 -0.84054 v5,v5c,v5x -0.84054 0.00000 -0.84054 :VZERX:v0,v0c,v0x 0.14098 0.96609 -0.82511 v5,v5c,v5x 0.14098 0.96609 -0.82511 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1679273 -3.1679273 -3.1679273 -3.1639631 -3.1533371 :EIG00006: -3.1533371 -3.1533371 -3.1496809 -3.1496809 -3.1483348 :EIG00011: -3.1483348 -3.1483348 -0.1806599 0.2051588 0.2051588 :EIG00016: 0.2051588 0.4022416 0.4022416 0.4022416 0.5068591 :EIG00021: 0.5068591 0.5068591 0.5326213 0.5533590 0.5533590 :EIG00026: 0.5684340 0.5684340 0.5684340 0.6134811 0.6134811 :EIG00031: 0.6134811 0.7152081 0.7152081 0.7152081 0.7245565 :EIG00036: 0.7245565 0.7792729 0.7792729 0.7792729 0.9714281 :EIG00041: 0.9714281 0.9714281 1.0123709 1.0123709 1.0571026 :EIG00046: 1.0571026 1.0571026 1.1720294 1.2516207 1.2516207 :EIG00051: 1.2516207 1.3944414 1.3944414 1.3944414 1.4904368 :EIG00056: 1.5379977 1.5426256 1.5426256 1.5426256 1.8753042 :EIG00061: 1.8753042 2.0500383 2.0500383 2.0500383 2.1076326 :EIG00066: 2.1505908 2.1505908 2.2030625 2.2030625 2.2030625 :EIG00071: 2.3177797 2.3177797 2.3177797 2.4750280 2.4750280 :EIG00076: 2.4750280 2.5119551 2.5119551 2.5433273 2.5433273 :EIG00081: 2.5433273 2.7225547 2.7225547 2.7225547 2.7771841 :EIG00086: 2.8876053 2.8876053 2.8876053 2.9032988 2.9312242 :EIG00091: 2.9312242 2.9312242 ******************************************************** :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 0.563905 0.595192 2.00000000 :BAN00027: 27 0.566599 0.618777 2.00000000 :BAN00028: 28 0.567447 0.619804 2.00000000 :BAN00029: 29 0.596254 0.676974 2.00000000 :BAN00030: 30 0.610505 0.677956 2.00000000 :BAN00031: 31 0.613481 0.682602 2.00000000 :BAN00032: 32 0.647667 0.715208 2.00000000 :BAN00033: 33 0.665095 0.715208 2.00000000 :BAN00034: 34 0.665634 0.723130 2.00000000 :BAN00035: 35 0.685806 0.730751 2.00000000 :BAN00036: 36 0.686259 0.733680 2.00000000 :BAN00037: 37 0.740303 0.780887 0.00000000 :BAN00038: 38 0.745705 0.782409 0.00000000 :BAN00039: 39 0.770259 0.878880 0.00000000 :BAN00040: 40 0.770824 0.971428 0.00000000 :BAN00041: 41 0.894084 1.152788 0.00000000 Energy to separate low and high energystates: -0.23066 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73368 :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 = 0.82038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1521 0.0242 2.1546 4.2942 0.0000 1.4222 2.5855 2.1444 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 5.9786 -3.1560 0.0001 -3.1541 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: 0.3491 0.2244 0.4702 0.3705 6.1520 0.6228 0.0241 0.5242 :VZZ001: EFG INSIDE SPHERE 1 = 2.675493 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9206 0.1585 0.0137 0.3408 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1597 0.0005 -3.1588 0.0004 -3.1578 0.0002 -3.1571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9201 0.4291 0.1581 0.5632 0.0135 0.5947 :VZZ002: EFG INSIDE SPHERE 2 = -3.213582 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.702398103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.206 0.000 0.000 -103.206 :1S 001: 1S -513.056201219 Ry :2S 001: 2S -58.989857647 Ry :2PP001: 2P* -50.691277952 Ry :2P 001: 2P -49.773918984 Ry :3S 001: 3S -5.649268165 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.333 0.000 0.000 178.333 :1S 002: 1S -130.045745378 Ry :2S 002: 2S -9.053869120 Ry :2PP002: 2P* -5.854906395 Ry :2P 002: 2P -5.807418616 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295954 0.000000 14883.127408 14889.423362 :RTO002: 2 7.330846 0.000000 1886.291556 1893.622403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7050751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9762633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8418270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7193917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9797318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013967 :DIS : CHARGE DISTANCE ( 0.0031950 for atom 1 spin 1) 0.0022959 :BIG check (qbig,qrms,qtot) 0.107D-02 0.174D-02 0.230D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63815 DISTAN 0.0003441 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004166 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.5748 Expected 0.0455 Next 0.0685 All 0.5928 :INFO : Bounds 0.109D+00 0.200D+00 0.146D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 0.575 PRED 0.045 NEXT 0.069 :INFO : DMIXM and Projections 0.109D+00 0.685D-01 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.761D-03 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.378D-02 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7197115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9795961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711432 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.686 0.000 0.000 10.686 partial forces :FOR002: 2.ATOM 7.949 0.000 0.000 -7.949 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.170 6.170 6.170 partial forces :FCA002: 2.ATOM -4.589 -4.589 -4.589 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.169564647 6.169564647 6.169564647 partial forces :FGL002: 2.ATOM -4.589357045 -4.589357045 -4.589357045 partial forces ------- FeSi.scf0 -------- --------- :ITE773:773. 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 = 0.64181E+00 :EFG001: EFG = 2.82158 *10**21 V / m**2 V20 TOT/SRF= 2.44356 0.10836 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41079 0.00000 0.00000 -1.41079 0.00000 0.00000 0.00000 -1.41079 0.00000 0.00000 -1.41079 0.00000 0.00000 0.00000 2.82158 0.00000 0.00000 2.82158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38736E+00 :EFG002: EFG = -3.05205 *10**21 V / m**2 V20 TOT/SRF= -2.64315 0.05724 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52602 0.00000 0.00000 1.52602 0.00000 0.00000 0.00000 1.52602 0.00000 0.00000 1.52602 0.00000 0.00000 0.00000 -3.05205 0.00000 0.00000 -3.05205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.734 0.000 0.000 113.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.393 0.000 0.000 -186.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3601784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3601784E-03 :DEN : DENSITY INTEGRALS = -5374.923033 (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 -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERY:v0,v0c,v0x -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERX:v0,v0c,v0x 0.14099 0.96610 -0.82512 v5,v5c,v5x 0.14099 0.96610 -0.82512 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1680213 -3.1680213 -3.1680213 -3.1640574 -3.1534291 :EIG00006: -3.1534291 -3.1534291 -3.1497731 -3.1497731 -3.1484271 :EIG00011: -3.1484271 -3.1484271 -0.1806481 0.2051674 0.2051674 :EIG00016: 0.2051674 0.4022326 0.4022326 0.4022326 0.5068259 :EIG00021: 0.5068259 0.5068259 0.5325683 0.5533170 0.5533170 :EIG00026: 0.5683762 0.5683762 0.5683762 0.6134365 0.6134365 :EIG00031: 0.6134365 0.7151420 0.7151420 0.7151420 0.7244796 :EIG00036: 0.7244796 0.7792018 0.7792018 0.7792018 0.9714054 :EIG00041: 0.9714054 0.9714054 1.0123415 1.0123415 1.0570738 :EIG00046: 1.0570738 1.0570738 1.1720209 1.2516057 1.2516057 :EIG00051: 1.2516057 1.3944519 1.3944519 1.3944519 1.4904386 :EIG00056: 1.5379965 1.5426282 1.5426282 1.5426282 1.8753125 :EIG00061: 1.8753125 2.0500465 2.0500465 2.0500465 2.1076301 :EIG00066: 2.1506049 2.1506049 2.2030787 2.2030787 2.2030787 :EIG00071: 2.3177863 2.3177863 2.3177863 2.4750324 2.4750324 :EIG00076: 2.4750324 2.5119727 2.5119727 2.5433277 2.5433277 :EIG00081: 2.5433277 2.7225544 2.7225544 2.7225544 2.7771959 :EIG00086: 2.8875946 2.8875946 2.8875946 2.9032991 2.9312280 :EIG00091: 2.9312281 2.9312281 ******************************************************** :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 0.563849 0.595145 2.00000000 :BAN00027: 27 0.566544 0.618714 2.00000000 :BAN00028: 28 0.567392 0.619742 2.00000000 :BAN00029: 29 0.596205 0.676906 2.00000000 :BAN00030: 30 0.610470 0.677888 2.00000000 :BAN00031: 31 0.613437 0.682533 2.00000000 :BAN00032: 32 0.647601 0.715142 2.00000000 :BAN00033: 33 0.665033 0.715142 2.00000000 :BAN00034: 34 0.665571 0.723053 2.00000000 :BAN00035: 35 0.685734 0.730680 2.00000000 :BAN00036: 36 0.686188 0.733613 2.00000000 :BAN00037: 37 0.740226 0.780826 0.00000000 :BAN00038: 38 0.745630 0.782350 0.00000000 :BAN00039: 39 0.770186 0.878834 0.00000000 :BAN00040: 40 0.770751 0.971405 0.00000000 :BAN00041: 41 0.894032 1.152798 0.00000000 Energy to separate low and high energystates: -0.23065 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73361 :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 = 0.82031 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1526 0.0242 2.1546 4.2942 0.0000 1.4223 2.5856 2.1447 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 5.9786 -3.1561 0.0001 -3.1542 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: 0.3491 0.2243 0.4702 0.3705 6.1525 0.6228 0.0241 0.5241 :VZZ001: EFG INSIDE SPHERE 1 = 2.674906 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9204 0.1585 0.0137 0.3407 0.5797 0.0000 0.0330 0.0526 0.0729 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 -3.1598 0.0005 -3.1589 0.0004 -3.1579 0.0002 -3.1572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9199 0.4291 0.1581 0.5632 0.0135 0.5947 :VZZ002: EFG INSIDE SPHERE 2 = -3.213942 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.706445028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.125 0.000 0.000 -103.125 :1S 001: 1S -513.056273715 Ry :2S 001: 2S -58.989952026 Ry :2PP001: 2P* -50.691369507 Ry :2P 001: 2P -49.774010786 Ry :3S 001: 3S -5.649364321 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.429 0.000 0.000 178.429 :1S 002: 1S -130.045718308 Ry :2S 002: 2S -9.053826525 Ry :2PP002: 2P* -5.854865003 Ry :2P 002: 2P -5.807377186 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295939 0.000000 14883.127460 14889.423399 :RTO002: 2 7.330295 0.000000 1886.291662 1893.621957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7040681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9767291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8416129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7197110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9795961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011322 :DIS : CHARGE DISTANCE ( 0.0026431 for atom 1 spin 1) 0.0018877 :BIG check (qbig,qrms,qtot) 0.881D-03 0.144D-02 0.189D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63821 DISTAN 0.0002839 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003443 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8257 Expected 0.0685 Next 0.0456 All 0.8264 :INFO : Bounds 0.132D+00 0.200D+00 0.219D+01 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 4.615 RED 0.826 PRED 0.069 NEXT 0.046 :INFO : DMIXM and Projections 0.132D+00 0.456D-01 :DIRP : |BROYD|= 0.940D-03 |PRATT|= 0.756D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.378D-02 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7205124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.609 0.000 0.000 10.609 partial forces :FOR002: 2.ATOM 7.964 0.000 0.000 -7.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.125 6.125 6.125 partial forces :FCA002: 2.ATOM -4.598 -4.598 -4.598 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.125108679 6.125108679 6.125108679 partial forces :FGL002: 2.ATOM -4.598017298 -4.598017298 -4.598017298 partial forces ------- FeSi.scf0 -------- --------- :ITE774:774. 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 = 0.64181E+00 :EFG001: EFG = 2.82056 *10**21 V / m**2 V20 TOT/SRF= 2.44268 0.10838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41028 0.00000 0.00000 -1.41028 0.00000 0.00000 0.00000 -1.41028 0.00000 0.00000 -1.41028 0.00000 0.00000 0.00000 2.82056 0.00000 0.00000 2.82056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38741E+00 :EFG002: EFG = -3.05213 *10**21 V / m**2 V20 TOT/SRF= -2.64322 0.05725 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52607 0.00000 0.00000 1.52607 0.00000 0.00000 0.00000 1.52607 0.00000 0.00000 1.52607 0.00000 0.00000 0.00000 -3.05213 0.00000 0.00000 -3.05213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.514 0.000 0.000 113.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.507 0.000 0.000 -186.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600615E-03 :DEN : DENSITY INTEGRALS = -5374.912729 (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 -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERY:v0,v0c,v0x -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERX:v0,v0c,v0x 0.14099 0.96612 -0.82512 v5,v5c,v5x 0.14099 0.96612 -0.82512 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1681560 -3.1681560 -3.1681560 -3.1641925 -3.1535590 :EIG00006: -3.1535590 -3.1535590 -3.1499034 -3.1499034 -3.1485575 :EIG00011: -3.1485575 -3.1485575 -0.1806265 0.2051834 0.2051834 :EIG00016: 0.2051834 0.4022251 0.4022251 0.4022251 0.5067822 :EIG00021: 0.5067822 0.5067822 0.5324967 0.5532606 0.5532606 :EIG00026: 0.5682987 0.5682987 0.5682987 0.6133775 0.6133775 :EIG00031: 0.6133775 0.7150504 0.7150504 0.7150504 0.7243732 :EIG00036: 0.7243732 0.7791025 0.7791025 0.7791025 0.9713748 :EIG00041: 0.9713748 0.9713748 1.0123023 1.0123023 1.0570359 :EIG00046: 1.0570359 1.0570359 1.1720142 1.2515907 1.2515907 :EIG00051: 1.2515907 1.3944716 1.3944716 1.3944716 1.4904451 :EIG00056: 1.5380007 1.5426356 1.5426356 1.5426356 1.8753295 :EIG00061: 1.8753295 2.0500620 2.0500620 2.0500620 2.1076315 :EIG00066: 2.1506291 2.1506291 2.2031053 2.2031053 2.2031053 :EIG00071: 2.3178013 2.3178013 2.3178013 2.4750449 2.4750449 :EIG00076: 2.4750449 2.5120015 2.5120015 2.5433340 2.5433340 :EIG00081: 2.5433340 2.7225595 2.7225596 2.7225596 2.7772180 :EIG00086: 2.8875848 2.8875848 2.8875848 2.9033057 2.9312385 :EIG00091: 2.9312385 2.9312385 ******************************************************** :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 0.563774 0.595082 2.00000000 :BAN00027: 27 0.566470 0.618628 2.00000000 :BAN00028: 28 0.567317 0.619657 2.00000000 :BAN00029: 29 0.596139 0.676813 2.00000000 :BAN00030: 30 0.610423 0.677795 2.00000000 :BAN00031: 31 0.613377 0.682437 2.00000000 :BAN00032: 32 0.647508 0.715050 2.00000000 :BAN00033: 33 0.664948 0.715050 2.00000000 :BAN00034: 34 0.665486 0.722947 2.00000000 :BAN00035: 35 0.685633 0.730582 2.00000000 :BAN00036: 36 0.686090 0.733520 2.00000000 :BAN00037: 37 0.740118 0.780743 0.00000000 :BAN00038: 38 0.745526 0.782268 0.00000000 :BAN00039: 39 0.770085 0.878772 0.00000000 :BAN00040: 40 0.770650 0.971375 0.00000000 :BAN00041: 41 0.893961 1.152816 0.00000000 Energy to separate low and high energystates: -0.23063 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73352 :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 = 0.82021 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.979111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3491 6.4487 6.1533 0.0242 2.1546 4.2941 0.0000 1.4224 2.5859 2.1450 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 5.9786 -3.1562 0.0001 -3.1543 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: 0.3491 0.2243 0.4701 0.3705 6.1533 0.6227 0.0241 0.5241 :VZZ001: EFG INSIDE SPHERE 1 = 2.673774 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9203 0.1584 0.0137 0.3407 0.5796 0.0000 0.0330 0.0526 0.0729 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 -3.1599 0.0005 -3.1590 0.0004 -3.1580 0.0002 -3.1573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7501 0.2201 0.9197 0.4291 0.1580 0.5631 0.0135 0.5946 :VZZ002: EFG INSIDE SPHERE 2 = -3.214427 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.712005065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3449720517 = 26.462049987 sum_i Sigma_oo(i)*n(i)/2= 82.7854713338 *n/2= 82.9129545328 :EORB -1.0489675937 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.006 0.000 0.000 -103.006 :1S 001: 1S -513.056417895 Ry :2S 001: 2S -58.990090329 Ry :2PP001: 2P* -50.691507802 Ry :2P 001: 2P -49.774149096 Ry :3S 001: 3S -5.649500439 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.521 0.000 0.000 178.521 :1S 002: 1S -130.045699032 Ry :2S 002: 2S -9.053777161 Ry :2PP002: 2P* -5.854818002 Ry :2P 002: 2P -5.807330089 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.295865 0.000000 14883.127974 14889.423839 :RTO002: 2 7.329507 0.000000 1886.291901 1893.621408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7026154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9773969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8413084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7205127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007550 :DIS : CHARGE DISTANCE ( 0.0018514 for atom 1 spin 1) 0.0013032 :BIG check (qbig,qrms,qtot) 0.617D-03 0.100D-02 0.130D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63782 DISTAN 0.0001897 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0002410 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.6843 Expected 0.0456 Next 0.0717 All 0.6988 :INFO : Bounds 0.189D+00 0.200D+00 0.139D+01 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 0.684 PRED 0.046 NEXT 0.072 :INFO : DMIXM and Projections 0.189D+00 0.717D-01 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.723D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.680D-03 |PRATT|= 0.378D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7207807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9792430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.711854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.508 0.000 0.000 10.508 partial forces :FOR002: 2.ATOM 7.986 0.000 0.000 -7.986 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.067 6.067 6.067 partial forces :FCA002: 2.ATOM -4.611 -4.611 -4.611 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.066796305 6.066796305 6.066796305 partial forces :FGL002: 2.ATOM -4.610719004 -4.610719004 -4.610719004 partial forces ------- FeSi.scf0 -------- --------- :ITE775:775. 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 = 0.64182E+00 :EFG001: EFG = 2.82040 *10**21 V / m**2 V20 TOT/SRF= 2.44253 0.10839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41020 0.00000 0.00000 -1.41020 0.00000 0.00000 0.00000 -1.41020 0.00000 0.00000 -1.41020 0.00000 0.00000 0.00000 2.82040 0.00000 0.00000 2.82040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38743E+00 :EFG002: EFG = -3.05209 *10**21 V / m**2 V20 TOT/SRF= -2.64319 0.05726 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52605 0.00000 0.00000 1.52605 0.00000 0.00000 0.00000 1.52605 0.00000 0.00000 1.52605 0.00000 0.00000 0.00000 -3.05209 0.00000 0.00000 -3.05209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.455 0.000 0.000 113.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.551 0.000 0.000 -186.551 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600345E-03 :DEN : DENSITY INTEGRALS = -5374.908476 (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 -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERY:v0,v0c,v0x -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERX:v0,v0c,v0x 0.14100 0.96612 -0.82512 v5,v5c,v5x 0.14100 0.96612 -0.82512 ------- 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)= -3.1700 E(BOTTOM)= -3.231 E(TOP)= -3.109 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: -3.1682069 -3.1682069 -3.1682069 -3.1642434 -3.1536079 :EIG00006: -3.1536079 -3.1536079 -3.1499522 -3.1499522 -3.1486063 :EIG00011: -3.1486063 -3.1486063 -0.1806204 0.2051871 0.2051871 :EIG00016: 0.2051871 0.4022211 0.4022211 0.4022211 0.5067640 :EIG00021: 0.5067640 0.5067640 0.5324687 0.5532385 0.5532385 :EIG00026: 0.5682692 0.5682692 0.5682692 0.6133546 0.6133546 :EIG00031: 0.6133546 0.7150149 0.7150149 0.7150149 0.7243325 :EIG00036: 0.7243325 0.7790640 0.7790640 0.7790640 0.9713608 :EIG00041: 0.9713608 0.9713608 1.0122858 1.0122858 1.0570201 :EIG00046: 1.0570201 1.0570201 1.1720097 1.2515839 1.2515839 :EIG00051: 1.2515839 1.3944770 1.3944770 1.3944770 1.4904448 :EIG00056: 1.5380012 1.5426359 1.5426359 1.5426359 1.8753341 :EIG00061: 1.8753341 2.0500654 2.0500654 2.0500654 2.1076307 :EIG00066: 2.1506360 2.1506360 2.2031124 2.2031124 2.2031124 :EIG00071: 2.3178052 2.3178052 2.3178052 2.4750481 2.4750481 :EIG00076: 2.4750481 2.5120098 2.5120098 2.5433352 2.5433352 :EIG00081: 2.5433352 2.7225601 2.7225601 2.7225601 2.7772247 :EIG00086: 2.8875803 2.8875803 2.8875803 2.9033068 2.9312405 :EIG00091: 2.9312405 2.9312405 ******************************************************** :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 0.563745 0.595057 2.00000000 :BAN00027: 27 0.566442 0.618595 2.00000000 :BAN00028: 28 0.567288 0.619624 2.00000000 :BAN00029: 29 0.596113 0.676777 2.00000000 :BAN00030: 30 0.610405 0.677759 2.00000000 :BAN00031: 31 0.613355 0.682400 2.00000000 :BAN00032: 32 0.647473 0.715015 2.00000000 :BAN00033: 33 0.664915 0.715015 2.00000000 :BAN00034: 34 0.665453 0.722906 2.00000000 :BAN00035: 35 0.685594 0.730545 2.00000000 :BAN00036: 36 0.686052 0.733484 2.00000000 :BAN00037: 37 0.740076 0.780711 0.00000000 :BAN00038: 38 0.745486 0.782236 0.00000000 :BAN00039: 39 0.770046 0.878747 0.00000000 :BAN00040: 40 0.770611 0.971361 0.00000000 :BAN00041: 41 0.893932 1.152820 0.00000000 Energy to separate low and high energystates: -0.23062 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73348 :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 = 0.82043 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4488 6.1518 0.0242 2.1546 4.2942 0.0000 1.4225 2.5850 2.1443 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 5.9786 -3.1563 0.0001 -3.1544 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: 0.3492 0.2245 0.4703 0.3706 6.1518 0.6226 0.0241 0.5241 :VZZ001: EFG INSIDE SPHERE 1 = 2.657484 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9206 0.1585 0.0137 0.3408 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1599 0.0005 -3.1591 0.0004 -3.1580 0.0002 -3.1574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9201 0.4292 0.1581 0.5631 0.0135 0.5945 :VZZ002: EFG INSIDE SPHERE 2 = -3.214563 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.714119170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.962 0.000 0.000 -102.962 :1S 001: 1S -513.056474929 Ry :2S 001: 2S -58.990149846 Ry :2PP001: 2P* -50.691567063 Ry :2P 001: 2P -49.774208380 Ry :3S 001: 3S -5.649553013 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.554 0.000 0.000 178.554 :1S 002: 1S -130.045686479 Ry :2S 002: 2S -9.053761208 Ry :2PP002: 2P* -5.854802334 Ry :2P 002: 2P -5.807314410 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297204 0.000000 14883.128238 14889.425443 :RTO002: 2 7.330553 0.000000 1886.291931 1893.622483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7055308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9761266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8418499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7207805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9792430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012668 :DIS : CHARGE DISTANCE ( 0.0030606 for atom 1 spin 1) 0.0021637 :BIG check (qbig,qrms,qtot) 0.102D-02 0.166D-02 0.216D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63767 DISTAN 0.0003064 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004096 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.6578 Expected 0.0717 Next 0.0334 All 1.6964 :INFO : Bounds 0.111D+00 0.200D+00 0.300D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.663 RED 1.658 PRED 0.072 NEXT 0.033 :INFO : DMIXM and Projections 0.111D+00 0.334D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.696D-03 ANGLE= 136.7 DEGREES :DIRB : |BROYD|= 0.691D-03 |PRATT|= 0.378D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7205846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.493 0.000 0.000 10.493 partial forces :FOR002: 2.ATOM 7.997 0.000 0.000 -7.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.058 6.058 6.058 partial forces :FCA002: 2.ATOM -4.617 -4.617 -4.617 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.058136051 6.058136051 6.058136051 partial forces :FGL002: 2.ATOM -4.617069856 -4.617069856 -4.617069856 partial forces ------- FeSi.scf0 -------- --------- :ITE776:776. 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 = 0.64182E+00 :EFG001: EFG = 2.82101 *10**21 V / m**2 V20 TOT/SRF= 2.44307 0.10838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41051 0.00000 0.00000 -1.41051 0.00000 0.00000 0.00000 -1.41051 0.00000 0.00000 -1.41051 0.00000 0.00000 0.00000 2.82101 0.00000 0.00000 2.82101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38741E+00 :EFG002: EFG = -3.05231 *10**21 V / m**2 V20 TOT/SRF= -2.64338 0.05725 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52616 0.00000 0.00000 1.52616 0.00000 0.00000 0.00000 1.52616 0.00000 0.00000 1.52616 0.00000 0.00000 0.00000 -3.05231 0.00000 0.00000 -3.05231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.565 0.000 0.000 113.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.472 0.000 0.000 -186.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881115E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600542E-03 :DEN : DENSITY INTEGRALS = -5374.912559 (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 -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERY:v0,v0c,v0x -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERX:v0,v0c,v0x 0.14100 0.96612 -0.82512 v5,v5c,v5x 0.14100 0.96612 -0.82512 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1681542 -3.1681542 -3.1681542 -3.1641908 -3.1535553 :EIG00006: -3.1535553 -3.1535553 -3.1498996 -3.1498996 -3.1485538 :EIG00011: -3.1485538 -3.1485538 -0.1806266 0.2051829 0.2051829 :EIG00016: 0.2051829 0.4022263 0.4022263 0.4022263 0.5067837 :EIG00021: 0.5067837 0.5067837 0.5324990 0.5532626 0.5532626 :EIG00026: 0.5683022 0.5683022 0.5683022 0.6133804 0.6133804 :EIG00031: 0.6133804 0.7150530 0.7150530 0.7150530 0.7243771 :EIG00036: 0.7243771 0.7791049 0.7791049 0.7791049 0.9713747 :EIG00041: 0.9713747 0.9713747 1.0123032 1.0123032 1.0570373 :EIG00046: 1.0570373 1.0570373 1.1720150 1.2515923 1.2515923 :EIG00051: 1.2515923 1.3944714 1.3944714 1.3944714 1.4904448 :EIG00056: 1.5380019 1.5426353 1.5426353 1.5426353 1.8753297 :EIG00061: 1.8753297 2.0500616 2.0500616 2.0500616 2.1076323 :EIG00066: 2.1506285 2.1506285 2.2031043 2.2031043 2.2031043 :EIG00071: 2.3178016 2.3178016 2.3178016 2.4750457 2.4750457 :EIG00076: 2.4750457 2.5120006 2.5120006 2.5433349 2.5433349 :EIG00081: 2.5433349 2.7225602 2.7225602 2.7225602 2.7772181 :EIG00086: 2.8875863 2.8875863 2.8875863 2.9033063 2.9312387 :EIG00091: 2.9312387 2.9312387 ******************************************************** :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 0.563777 0.595084 2.00000000 :BAN00027: 27 0.566473 0.618631 2.00000000 :BAN00028: 28 0.567320 0.619660 2.00000000 :BAN00029: 29 0.596142 0.676816 2.00000000 :BAN00030: 30 0.610425 0.677798 2.00000000 :BAN00031: 31 0.613380 0.682440 2.00000000 :BAN00032: 32 0.647511 0.715053 2.00000000 :BAN00033: 33 0.664951 0.715053 2.00000000 :BAN00034: 34 0.665489 0.722951 2.00000000 :BAN00035: 35 0.685636 0.730585 2.00000000 :BAN00036: 36 0.686093 0.733523 2.00000000 :BAN00037: 37 0.740121 0.780746 0.00000000 :BAN00038: 38 0.745529 0.782270 0.00000000 :BAN00039: 39 0.770088 0.878773 0.00000000 :BAN00040: 40 0.770653 0.971375 0.00000000 :BAN00041: 41 0.893962 1.152815 0.00000000 Energy to separate low and high energystates: -0.23063 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73352 :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 = 0.82047 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4489 6.1515 0.0242 2.1546 4.2942 0.0000 1.4225 2.5849 2.1442 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 5.9786 -3.1562 0.0001 -3.1543 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: 0.3492 0.2245 0.4703 0.3706 6.1515 0.6226 0.0241 0.5241 :VZZ001: EFG INSIDE SPHERE 1 = 2.657574 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9207 0.1585 0.0137 0.3408 0.5799 0.0000 0.0330 0.0526 0.0729 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 -3.1599 0.0005 -3.1590 0.0004 -3.1580 0.0002 -3.1573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9202 0.4292 0.1581 0.5631 0.0135 0.5945 :VZZ002: EFG INSIDE SPHERE 2 = -3.214340 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.711803683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.034 0.000 0.000 -103.034 :1S 001: 1S -513.056428517 Ry :2S 001: 2S -58.990092039 Ry :2PP001: 2P* -50.691510618 Ry :2P 001: 2P -49.774151817 Ry :3S 001: 3S -5.649497337 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.488 0.000 0.000 178.488 :1S 002: 1S -130.045700687 Ry :2S 002: 2S -9.053782967 Ry :2PP002: 2P* -5.854823504 Ry :2P 002: 2P -5.807335599 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297225 0.000000 14883.128139 14889.425364 :RTO002: 2 7.330865 0.000000 1886.291878 1893.622743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7060989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9758641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8419704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7205843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014123 :DIS : CHARGE DISTANCE ( 0.0033536 for atom 1 spin 1) 0.0023829 :BIG check (qbig,qrms,qtot) 0.112D-02 0.182D-02 0.238D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63770 DISTAN 0.0003444 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004380 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0972 Expected 0.0334 Next 0.0268 All 1.0712 :INFO : Bounds 0.104D+00 0.200D+00 0.373D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.703 RED 1.097 PRED 0.033 NEXT 0.027 :INFO : DMIXM and Projections 0.104D+00 0.268D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.737D-03 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.576D-03 |PRATT|= 0.378D-02 ANGLE= 117.5 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7205312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709837 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.531 0.000 0.000 10.531 partial forces :FOR002: 2.ATOM 7.984 0.000 0.000 -7.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.080 6.080 6.080 partial forces :FCA002: 2.ATOM -4.610 -4.610 -4.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.080075360 6.080075360 6.080075360 partial forces :FGL002: 2.ATOM -4.609564303 -4.609564303 -4.609564303 partial forces ------- FeSi.scf0 -------- --------- :ITE777:777. 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 = 0.64182E+00 :EFG001: EFG = 2.82206 *10**21 V / m**2 V20 TOT/SRF= 2.44398 0.10837 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41103 0.00000 0.00000 -1.41103 0.00000 0.00000 0.00000 -1.41103 0.00000 0.00000 -1.41103 0.00000 0.00000 0.00000 2.82206 0.00000 0.00000 2.82206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38740E+00 :EFG002: EFG = -3.05255 *10**21 V / m**2 V20 TOT/SRF= -2.64358 0.05723 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52627 0.00000 0.00000 1.52627 0.00000 0.00000 0.00000 1.52627 0.00000 0.00000 1.52627 0.00000 0.00000 0.00000 -3.05255 0.00000 0.00000 -3.05255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.725 0.000 0.000 113.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.374 0.000 0.000 -186.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600633E-03 :DEN : DENSITY INTEGRALS = -5374.914479 (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 -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERY:v0,v0c,v0x -0.84055 0.00000 -0.84055 v5,v5c,v5x -0.84055 0.00000 -0.84055 :VZERX:v0,v0c,v0x 0.14100 0.96612 -0.82512 v5,v5c,v5x 0.14100 0.96612 -0.82512 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1681245 -3.1681245 -3.1681245 -3.1641611 -3.1535231 :EIG00006: -3.1535231 -3.1535231 -3.1498674 -3.1498674 -3.1485215 :EIG00011: -3.1485215 -3.1485215 -0.1806301 0.2051800 0.2051800 :EIG00016: 0.2051800 0.4022300 0.4022300 0.4022300 0.5067956 :EIG00021: 0.5067956 0.5067956 0.5325172 0.5532771 0.5532771 :EIG00026: 0.5683232 0.5683232 0.5683232 0.6133970 0.6133970 :EIG00031: 0.6133970 0.7150757 0.7150757 0.7150757 0.7244047 :EIG00036: 0.7244047 0.7791288 0.7791288 0.7791288 0.9713818 :EIG00041: 0.9713818 0.9713818 1.0123131 1.0123131 1.0570477 :EIG00046: 1.0570477 1.0570477 1.1720181 1.2515981 1.2515981 :EIG00051: 1.2515981 1.3944681 1.3944681 1.3944681 1.4904442 :EIG00056: 1.5380033 1.5426345 1.5426345 1.5426345 1.8753274 :EIG00061: 1.8753274 2.0500589 2.0500589 2.0500589 2.1076341 :EIG00066: 2.1506237 2.1506237 2.2030987 2.2030987 2.2030987 :EIG00071: 2.3177997 2.3177997 2.3177997 2.4750450 2.4750450 :EIG00076: 2.4750450 2.5119944 2.5119944 2.5433353 2.5433353 :EIG00081: 2.5433353 2.7225607 2.7225608 2.7225608 2.7772144 :EIG00086: 2.8875910 2.8875910 2.8875910 2.9033071 2.9312379 :EIG00091: 2.9312380 2.9312380 ******************************************************** :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 0.563797 0.595102 2.00000000 :BAN00027: 27 0.566493 0.618652 2.00000000 :BAN00028: 28 0.567339 0.619681 2.00000000 :BAN00029: 29 0.596159 0.676841 2.00000000 :BAN00030: 30 0.610438 0.677823 2.00000000 :BAN00031: 31 0.613397 0.682464 2.00000000 :BAN00032: 32 0.647534 0.715076 2.00000000 :BAN00033: 33 0.664972 0.715076 2.00000000 :BAN00034: 34 0.665511 0.722978 2.00000000 :BAN00035: 35 0.685661 0.730610 2.00000000 :BAN00036: 36 0.686118 0.733545 2.00000000 :BAN00037: 37 0.740147 0.780766 0.00000000 :BAN00038: 38 0.745554 0.782290 0.00000000 :BAN00039: 39 0.770113 0.878789 0.00000000 :BAN00040: 40 0.770678 0.971382 0.00000000 :BAN00041: 41 0.893980 1.152812 0.00000000 Energy to separate low and high energystates: -0.23063 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73355 :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 = 0.82050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.977418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4489 6.1514 0.0242 2.1546 4.2942 0.0000 1.4224 2.5848 2.1441 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 5.9786 -3.1562 0.0001 -3.1543 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: 0.3492 0.2245 0.4703 0.3706 6.1513 0.6227 0.0241 0.5241 :VZZ001: EFG INSIDE SPHERE 1 = 2.656959 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9207 0.1585 0.0137 0.3408 0.5799 0.0000 0.0330 0.0526 0.0729 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 -3.1599 0.0005 -3.1590 0.0004 -3.1580 0.0002 -3.1573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9202 0.4292 0.1581 0.5631 0.0135 0.5945 :VZZ002: EFG INSIDE SPHERE 2 = -3.214171 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.710402898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.140 0.000 0.000 -103.140 :1S 001: 1S -513.056421321 Ry :2S 001: 2S -58.990067343 Ry :2PP001: 2P* -50.691488122 Ry :2P 001: 2P -49.774129129 Ry :3S 001: 3S -5.649464920 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.401 0.000 0.000 178.401 :1S 002: 1S -130.045702935 Ry :2S 002: 2S -9.053798080 Ry :2PP002: 2P* -5.854837659 Ry :2P 002: 2P -5.807349787 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297212 0.000000 14883.128342 14889.425554 :RTO002: 2 7.331073 0.000000 1886.291790 1893.622862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7064353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9757042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8420462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7205308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9793593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015104 :DIS : CHARGE DISTANCE ( 0.0035400 for atom 1 spin 1) 0.0025252 :BIG check (qbig,qrms,qtot) 0.118D-02 0.192D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63766 DISTAN 0.0003657 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004621 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0584 Expected 0.0268 Next 0.0722 All 1.0553 :INFO : Bounds 0.985D-01 0.200D+00 0.139D+01 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 4.745 RED 1.058 PRED 0.027 NEXT 0.072 :INFO : DMIXM and Projections 0.985D-01 0.722D-01 :DIRP : |BROYD|= 0.685D-03 |PRATT|= 0.748D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.378D-02 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7210263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9791181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8406254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.585 0.000 0.000 10.585 partial forces :FOR002: 2.ATOM 7.973 0.000 0.000 -7.973 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.111 6.111 6.111 partial forces :FCA002: 2.ATOM -4.603 -4.603 -4.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.111252273 6.111252273 6.111252273 partial forces :FGL002: 2.ATOM -4.603213451 -4.603213451 -4.603213451 partial forces ------- FeSi.scf0 -------- --------- :ITE778:778. 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 = 0.64181E+00 :EFG001: EFG = 2.82087 *10**21 V / m**2 V20 TOT/SRF= 2.44294 0.10841 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41043 0.00000 0.00000 -1.41043 0.00000 0.00000 0.00000 -1.41043 0.00000 0.00000 -1.41043 0.00000 0.00000 0.00000 2.82087 0.00000 0.00000 2.82087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38746E+00 :EFG002: EFG = -3.05153 *10**21 V / m**2 V20 TOT/SRF= -2.64270 0.05730 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52576 0.00000 0.00000 1.52576 0.00000 0.00000 0.00000 1.52576 0.00000 0.00000 1.52576 0.00000 0.00000 0.00000 -3.05153 0.00000 0.00000 -3.05153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.329 0.000 0.000 113.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.647 0.000 0.000 -186.647 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1880964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1880964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599951E-03 :DEN : DENSITY INTEGRALS = -5374.902930 (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 -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERY:v0,v0c,v0x -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERX:v0,v0c,v0x 0.14100 0.96613 -0.82513 v5,v5c,v5x 0.14100 0.96613 -0.82513 ------- 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)= -3.1700 E(BOTTOM)= -3.231 E(TOP)= -3.109 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: -3.1682978 -3.1682978 -3.1682978 -3.1643345 -3.1536938 :EIG00006: -3.1536938 -3.1536938 -3.1500382 -3.1500382 -3.1486925 :EIG00011: -3.1486925 -3.1486925 -0.1806087 0.2051963 0.2051963 :EIG00016: 0.2051963 0.4022117 0.4022117 0.4022117 0.5067322 :EIG00021: 0.5067322 0.5067322 0.5324167 0.5531982 0.5531982 :EIG00026: 0.5682137 0.5682137 0.5682137 0.6133125 0.6133125 :EIG00031: 0.6133125 0.7149519 0.7149519 0.7149519 0.7242603 :EIG00036: 0.7242603 0.7789962 0.7789962 0.7789962 0.9713405 :EIG00041: 0.9713405 0.9713405 1.0122588 1.0122588 1.0569939 :EIG00046: 1.0569939 1.0569939 1.1720013 1.2515687 1.2515687 :EIG00051: 1.2515687 1.3944875 1.3944875 1.3944875 1.4904468 :EIG00056: 1.5379995 1.5426401 1.5426401 1.5426401 1.8753426 :EIG00061: 1.8753426 2.0500743 2.0500743 2.0500743 2.1076286 :EIG00066: 2.1506504 2.1506504 2.2031291 2.2031291 2.2031291 :EIG00071: 2.3178118 2.3178118 2.3178118 2.4750518 2.4750518 :EIG00076: 2.4750518 2.5120277 2.5120277 2.5433353 2.5433353 :EIG00081: 2.5433353 2.7225601 2.7225601 2.7225601 2.7772360 :EIG00086: 2.8875698 2.8875698 2.8875698 2.9033067 2.9312450 :EIG00091: 2.9312450 2.9312450 ******************************************************** :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 0.563692 0.595012 2.00000000 :BAN00027: 27 0.566389 0.618535 2.00000000 :BAN00028: 28 0.567235 0.619565 2.00000000 :BAN00029: 29 0.596067 0.676713 2.00000000 :BAN00030: 30 0.610372 0.677695 2.00000000 :BAN00031: 31 0.613313 0.682333 2.00000000 :BAN00032: 32 0.647409 0.714952 2.00000000 :BAN00033: 33 0.664856 0.714952 2.00000000 :BAN00034: 34 0.665394 0.722834 2.00000000 :BAN00035: 35 0.685524 0.730477 2.00000000 :BAN00036: 36 0.685984 0.733420 2.00000000 :BAN00037: 37 0.740003 0.780654 0.00000000 :BAN00038: 38 0.745415 0.782179 0.00000000 :BAN00039: 39 0.769977 0.878704 0.00000000 :BAN00040: 40 0.770542 0.971340 0.00000000 :BAN00041: 41 0.893884 1.152830 0.00000000 Energy to separate low and high energystates: -0.23061 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73342 :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 = 0.82036 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4488 6.1523 0.0242 2.1546 4.2942 0.0000 1.4226 2.5851 2.1446 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 5.9786 -3.1564 0.0001 -3.1545 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: 0.3492 0.2244 0.4703 0.3706 6.1522 0.6225 0.0241 0.5240 :VZZ001: EFG INSIDE SPHERE 1 = 2.656437 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9205 0.1585 0.0137 0.3407 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1600 0.0005 -3.1592 0.0004 -3.1581 0.0002 -3.1575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7501 0.2201 0.9200 0.4291 0.1581 0.5630 0.0135 0.5944 :VZZ002: EFG INSIDE SPHERE 2 = -3.214992 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.717953591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.875 0.000 0.000 -102.875 :1S 001: 1S -513.056536751 Ry :2S 001: 2S -58.990235632 Ry :2PP001: 2P* -50.691649758 Ry :2P 001: 2P -49.774291346 Ry :3S 001: 3S -5.649643655 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.637 0.000 0.000 178.637 :1S 002: 1S -130.045640675 Ry :2S 002: 2S -9.053709142 Ry :2PP002: 2P* -5.854750809 Ry :2P 002: 2P -5.807262880 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297211 0.000000 14883.128201 14889.425413 :RTO002: 2 7.329982 0.000000 1886.291957 1893.621940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7045851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8416394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7210258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9791181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8406254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010030 :DIS : CHARGE DISTANCE ( 0.0025491 for atom 1 spin 1) 0.0017761 :BIG check (qbig,qrms,qtot) 0.850D-03 0.137D-02 0.178D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63775 DISTAN 0.0002463 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003422 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.7078 Expected 0.0722 Next 0.0962 All 0.7380 :INFO : Bounds 0.133D+00 0.200D+00 0.104D+01 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 4.805 RED 0.708 PRED 0.072 NEXT 0.096 :INFO : DMIXM and Projections 0.133D+00 0.962D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.691D-03 ANGLE= 127.2 DEGREES :DIRB : |BROYD|= 0.874D-03 |PRATT|= 0.379D-02 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7208916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9791810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.710073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.454 0.000 0.000 10.454 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 6.036 6.036 6.036 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 6.035619392 6.035619392 6.035619392 partial forces :FGL002: 2.ATOM -4.624575409 -4.624575409 -4.624575409 partial forces ------- FeSi.scf0 -------- --------- :ITE779:779. 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 = 0.64181E+00 :EFG001: EFG = 2.82400 *10**21 V / m**2 V20 TOT/SRF= 2.44566 0.10843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41200 0.00000 0.00000 -1.41200 0.00000 0.00000 0.00000 -1.41200 0.00000 0.00000 -1.41200 0.00000 0.00000 0.00000 2.82400 0.00000 0.00000 2.82400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38744E+00 :EFG002: EFG = -3.05167 *10**21 V / m**2 V20 TOT/SRF= -2.64282 0.05730 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52583 0.00000 0.00000 1.52583 0.00000 0.00000 0.00000 1.52583 0.00000 0.00000 1.52583 0.00000 0.00000 0.00000 -3.05167 0.00000 0.00000 -3.05167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.311 0.000 0.000 113.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.698 0.000 0.000 -186.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599488E-03 :DEN : DENSITY INTEGRALS = -5374.906624 (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 -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERY:v0,v0c,v0x -0.84056 0.00000 -0.84056 v5,v5c,v5x -0.84056 0.00000 -0.84056 :VZERX:v0,v0c,v0x 0.14100 0.96612 -0.82512 v5,v5c,v5x 0.14100 0.96612 -0.82512 ------- 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)= -3.1700 E(BOTTOM)= -3.231 E(TOP)= -3.109 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: -3.1682499 -3.1682499 -3.1682499 -3.1642866 -3.1536333 :EIG00006: -3.1536333 -3.1536333 -3.1499776 -3.1499776 -3.1486319 :EIG00011: -3.1486318 -3.1486318 -0.1806154 0.2051916 0.2051916 :EIG00016: 0.2051916 0.4022183 0.4022183 0.4022183 0.5067492 :EIG00021: 0.5067492 0.5067492 0.5324453 0.5532227 0.5532227 :EIG00026: 0.5682519 0.5682519 0.5682519 0.6133426 0.6133426 :EIG00031: 0.6133426 0.7149928 0.7149928 0.7149928 0.7243125 :EIG00036: 0.7243125 0.7790367 0.7790367 0.7790367 0.9713517 :EIG00041: 0.9713517 0.9713517 1.0122769 1.0122769 1.0570146 :EIG00046: 1.0570146 1.0570146 1.1720074 1.2515803 1.2515803 :EIG00051: 1.2515803 1.3944822 1.3944822 1.3944822 1.4904438 :EIG00056: 1.5380014 1.5426398 1.5426398 1.5426398 1.8753393 :EIG00061: 1.8753393 2.0500696 2.0500696 2.0500696 2.1076286 :EIG00066: 2.1506425 2.1506425 2.2031190 2.2031190 2.2031190 :EIG00071: 2.3178097 2.3178097 2.3178097 2.4750509 2.4750509 :EIG00076: 2.4750509 2.5120182 2.5120182 2.5433375 2.5433375 :EIG00081: 2.5433375 2.7225626 2.7225626 2.7225626 2.7772319 :EIG00086: 2.8875768 2.8875768 2.8875768 2.9033050 2.9312426 :EIG00091: 2.9312427 2.9312427 ******************************************************** :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 0.563726 0.595043 2.00000000 :BAN00027: 27 0.566424 0.618572 2.00000000 :BAN00028: 28 0.567270 0.619601 2.00000000 :BAN00029: 29 0.596099 0.676759 2.00000000 :BAN00030: 30 0.610394 0.677742 2.00000000 :BAN00031: 31 0.613343 0.682378 2.00000000 :BAN00032: 32 0.647448 0.714993 2.00000000 :BAN00033: 33 0.664894 0.714993 2.00000000 :BAN00034: 34 0.665432 0.722886 2.00000000 :BAN00035: 35 0.685565 0.730522 2.00000000 :BAN00036: 36 0.686027 0.733461 2.00000000 :BAN00037: 37 0.740049 0.780689 0.00000000 :BAN00038: 38 0.745459 0.782214 0.00000000 :BAN00039: 39 0.770021 0.878731 0.00000000 :BAN00040: 40 0.770587 0.971352 0.00000000 :BAN00041: 41 0.893916 1.152824 0.00000000 Energy to separate low and high energystates: -0.23062 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73346 :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 = 0.82041 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.978008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4488 6.1520 0.0242 2.1546 4.2942 0.0000 1.4226 2.5850 2.1445 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 5.9786 -3.1563 0.0001 -3.1544 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: 0.3492 0.2244 0.4703 0.3706 6.1519 0.6226 0.0241 0.5240 :VZZ001: EFG INSIDE SPHERE 1 = 2.654120 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.845693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9206 0.1585 0.0137 0.3408 0.5798 0.0000 0.0330 0.0526 0.0729 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 -3.1600 0.0005 -3.1591 0.0004 -3.1581 0.0002 -3.1574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2201 0.9200 0.4291 0.1581 0.5631 0.0135 0.5945 :VZZ002: EFG INSIDE SPHERE 2 = -3.214741 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.715468473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.816 0.000 0.000 -102.816 :1S 001: 1S -513.056500279 Ry :2S 001: 2S -58.990177241 Ry :2PP001: 2P* -50.691593910 Ry :2P 001: 2P -49.774235277 Ry :3S 001: 3S -5.649585129 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.674 0.000 0.000 178.674 :1S 002: 1S -130.045674235 Ry :2S 002: 2S -9.053739883 Ry :2PP002: 2P* -5.854781740 Ry :2P 002: 2P -5.807293794 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297219 0.000000 14883.128225 14889.425444 :RTO002: 2 7.330325 0.000000 1886.291989 1893.622314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7051805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9762941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8417700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7208915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9791810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8405961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011571 :DIS : CHARGE DISTANCE ( 0.0028792 for atom 1 spin 1) 0.0020182 :BIG check (qbig,qrms,qtot) 0.960D-03 0.155D-02 0.202D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63755 DISTAN 0.0002835 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003854 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.1389 Expected 0.0962 Next 0.0510 All 1.1270 :INFO : Bounds 0.118D+00 0.200D+00 0.196D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.858 RED 1.139 PRED 0.096 NEXT 0.051 :INFO : DMIXM and Projections 0.118D+00 0.510D-01 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.713D-03 ANGLE= 126.8 DEGREES :DIRB : |BROYD|= 0.609D-02 |PRATT|= 0.379D-02 ANGLE= 121.0 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7195936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9796682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.495 0.000 0.000 10.495 partial forces :FOR002: 2.ATOM 8.024 0.000 0.000 -8.024 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.059 6.059 6.059 partial forces :FCA002: 2.ATOM -4.633 -4.633 -4.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.059290752 6.059290752 6.059290752 partial forces :FGL002: 2.ATOM -4.632658313 -4.632658313 -4.632658313 partial forces ------- FeSi.scf0 -------- --------- :ITE780:780. 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 = 0.64181E+00 :EFG001: EFG = 2.84871 *10**21 V / m**2 V20 TOT/SRF= 2.46705 0.10864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42435 0.00000 0.00000 -1.42435 0.00000 0.00000 0.00000 -1.42435 0.00000 0.00000 -1.42435 0.00000 0.00000 0.00000 2.84871 0.00000 0.00000 2.84871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38731E+00 :EFG002: EFG = -3.05131 *10**21 V / m**2 V20 TOT/SRF= -2.64251 0.05730 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.52565 0.00000 0.00000 1.52565 0.00000 0.00000 0.00000 1.52565 0.00000 0.00000 1.52565 0.00000 0.00000 0.00000 -3.05131 0.00000 0.00000 -3.05131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 113.172 0.000 0.000 113.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 187.149 0.000 0.000 -187.149 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1881380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595878E-03 :DEN : DENSITY INTEGRALS = -5374.934934 (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 -0.84054 0.00000 -0.84054 v5,v5c,v5x -0.84054 0.00000 -0.84054 :VZERY:v0,v0c,v0x -0.84054 0.00000 -0.84054 v5,v5c,v5x -0.84054 0.00000 -0.84054 :VZERX:v0,v0c,v0x 0.14096 0.96606 -0.82510 v5,v5c,v5x 0.14096 0.96606 -0.82510 ------- 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)= -3.1690 E(BOTTOM)= -3.229 E(TOP)= -3.109 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: -3.1679225 -3.1679225 -3.1679225 -3.1639592 -3.1532044 :EIG00006: -3.1532044 -3.1532044 -3.1495479 -3.1495479 -3.1482027 :EIG00011: -3.1482027 -3.1482027 -0.1806634 0.2051598 0.2051598 :EIG00016: 0.2051598 0.4022603 0.4022603 0.4022603 0.5068646 :EIG00021: 0.5068646 0.5068646 0.5326380 0.5533911 0.5533911 :EIG00026: 0.5685157 0.5685157 0.5685157 0.6135523 0.6135523 :EIG00031: 0.6135523 0.7152781 0.7152781 0.7152781 0.7246815 :EIG00036: 0.7246815 0.7793176 0.7793176 0.7793176 0.9714328 :EIG00041: 0.9714328 0.9714328 1.0124046 1.0124046 1.0571628 :EIG00046: 1.0571628 1.0571628 1.1720473 1.2516568 1.2516568 :EIG00051: 1.2516568 1.3944447 1.3944447 1.3944447 1.4904208 :EIG00056: 1.5380110 1.5426415 1.5426415 1.5426415 1.8753154 :EIG00061: 1.8753154 2.0500377 2.0500377 2.0500377 2.1076256 :EIG00066: 2.1505882 2.1505882 2.2030500 2.2030500 2.2030500 :EIG00071: 2.3177939 2.3177939 2.3177939 2.4750413 2.4750413 :EIG00076: 2.4750413 2.5119532 2.5119532 2.5433500 2.5433500 :EIG00081: 2.5433500 2.7225791 2.7225791 2.7225791 2.7772026 :EIG00086: 2.8876215 2.8876215 2.8876215 2.9032872 2.9312252 :EIG00091: 2.9312252 2.9312252 ******************************************************** :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 0.563968 0.595257 2.00000000 :BAN00027: 27 0.566662 0.618831 2.00000000 :BAN00028: 28 0.567509 0.619853 2.00000000 :BAN00029: 29 0.596318 0.677084 2.00000000 :BAN00030: 30 0.610549 0.678072 2.00000000 :BAN00031: 31 0.613552 0.682687 2.00000000 :BAN00032: 32 0.647722 0.715278 2.00000000 :BAN00033: 33 0.665158 0.715278 2.00000000 :BAN00034: 34 0.665699 0.723254 2.00000000 :BAN00035: 35 0.685850 0.730836 2.00000000 :BAN00036: 36 0.686327 0.733740 2.00000000 :BAN00037: 37 0.740370 0.780936 0.00000000 :BAN00038: 38 0.745766 0.782456 0.00000000 :BAN00039: 39 0.770335 0.878920 0.00000000 :BAN00040: 40 0.770899 0.971433 0.00000000 :BAN00041: 41 0.894146 1.152783 0.00000000 Energy to separate low and high energystates: -0.23066 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73374 :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 = 0.82071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.976065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3492 6.4489 6.1499 0.0242 2.1547 4.2943 0.0000 1.4223 2.5839 2.1438 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 5.9786 -3.1559 0.0001 -3.1540 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: 0.3492 0.2245 0.4704 0.3707 6.1499 0.6229 0.0242 0.5242 :VZZ001: EFG INSIDE SPHERE 1 = 2.635710 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.846588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9211 0.1586 0.0137 0.3409 0.5802 0.0000 0.0330 0.0527 0.0729 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 -3.1596 0.0005 -3.1587 0.0004 -3.1577 0.0002 -3.1570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7504 0.2202 0.9206 0.4293 0.1582 0.5633 0.0135 0.5947 :VZZ002: EFG INSIDE SPHERE 2 = -3.213183 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.698144170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 79.3729325762 = 26.4664746524 sum_i Sigma_oo(i)*n(i)/2= 82.8138700329 *n/2= 82.934188262 :EORB -1.04698995218 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.340 0.000 0.000 -102.340 :1S 001: 1S -513.056208357 Ry :2S 001: 2S -58.989755394 Ry :2PP001: 2P* -50.691187091 Ry :2P 001: 2P -49.773827152 Ry :3S 001: 3S -5.649172950 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 179.011 0.000 0.000 179.011 :1S 002: 1S -130.045852352 Ry :2S 002: 2S -9.053917159 Ry :2PP002: 2P* -5.854958991 Ry :2P 002: 2P -5.807471010 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.297377 0.000000 14883.127944 14889.425321 :RTO002: 2 7.332614 0.000000 1886.292026 1893.624640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7093704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9743511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8426653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7195935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9796682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8404335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021946 :DIS : CHARGE DISTANCE ( 0.0052136 for atom 1 spin 1) 0.0037041 :BIG check (qbig,qrms,qtot) 0.174D-02 0.283D-02 0.370D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63652 DISTAN 0.0005542 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0006803 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.8622 Expected 0.0510 Next 0.0452 All 1.7723 :INFO : Bounds 0.668D-01 0.200D+00 0.221D+01 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.883 RED 1.862 PRED 0.051 NEXT 0.045 :INFO : DMIXM and Projections 0.668D-01 0.452D-01 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.791D-03 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.545D-02 |PRATT|= 0.379D-02 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7205832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9792532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8406011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 10.832 0.000 0.000 10.832 partial forces :FOR002: 2.ATOM 8.138 0.000 0.000 -8.138 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.254 6.254 6.254 partial forces :FCA002: 2.ATOM -4.698 -4.698 -4.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.253857782 6.253857782 6.253857782 partial forces :FGL002: 2.ATOM -4.698476240 -4.698476240 -4.698476240 partial forces