------- FeSi.scf0 -------- --------- :ITE415:415. 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 = 0.64176E+00 :EFG001: EFG = 2.41693 *10**21 V / m**2 V20 TOT/SRF= 2.09313 0.10619 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20847 0.00000 0.00000 -1.20847 0.00000 0.00000 0.00000 -1.20847 0.00000 0.00000 -1.20847 0.00000 0.00000 0.00000 2.41693 0.00000 0.00000 2.41693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38442E+00 :EFG002: EFG = -3.12837 *10**21 V / m**2 V20 TOT/SRF= -2.70925 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56418 0.00000 0.00000 1.56418 0.00000 0.00000 0.00000 1.56418 0.00000 0.00000 1.56418 0.00000 0.00000 0.00000 -3.12837 0.00000 0.00000 -3.12837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.091 0.000 0.000 105.091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.871 0.000 0.000 -175.871 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591997E-03 :DEN : DENSITY INTEGRALS = -5375.864101 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96503 -0.82469 v5,v5c,v5x 0.14033 0.96503 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558782 -3.1558782 -3.1558782 -3.1518624 -3.1429456 :EIG00006: -3.1429456 -3.1429456 -3.1392627 -3.1392627 -3.1378920 :EIG00011: -3.1378920 -3.1378920 -0.1816547 0.2045943 0.2045943 :EIG00016: 0.2045943 0.4033978 0.4033978 0.4033978 0.5109850 :EIG00021: 0.5109850 0.5109850 0.5390779 0.5584183 0.5584183 :EIG00026: 0.5748962 0.5748962 0.5748962 0.6183708 0.6183708 :EIG00031: 0.6183708 0.7229878 0.7229878 0.7229878 0.7330373 :EIG00036: 0.7330373 0.7880208 0.7880208 0.7880208 0.9748875 :EIG00041: 0.9748875 0.9748875 1.0163056 1.0163056 1.0605801 :EIG00046: 1.0605801 1.0605801 1.1733773 1.2534607 1.2534607 :EIG00051: 1.2534607 1.3936174 1.3936174 1.3936174 1.4908251 :EIG00056: 1.5382617 1.5427967 1.5427967 1.5427967 1.8746294 :EIG00061: 1.8746294 2.0496486 2.0496486 2.0496486 2.1081946 :EIG00066: 2.1494814 2.1494814 2.2017868 2.2017868 2.2017868 :EIG00071: 2.3173201 2.3173201 2.3173201 2.4747262 2.4747262 :EIG00076: 2.4747262 2.5104938 2.5104938 2.5434764 2.5434764 :EIG00081: 2.5434764 2.7228861 2.7228861 2.7228861 2.7760689 :EIG00086: 2.8890218 2.8890218 2.8890219 2.9036586 2.9312393 :EIG00091: 2.9312393 2.9312393 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568857 0.601044 2.00000000 :BAN00027: 27 0.570472 0.627319 2.00000000 :BAN00028: 28 0.570472 0.627319 2.00000000 :BAN00029: 29 0.601821 0.688549 2.00000000 :BAN00030: 30 0.615132 0.688549 2.00000000 :BAN00031: 31 0.618371 0.691112 2.00000000 :BAN00032: 32 0.653492 0.722988 2.00000000 :BAN00033: 33 0.671992 0.722988 2.00000000 :BAN00034: 34 0.671992 0.731734 2.00000000 :BAN00035: 35 0.694116 0.739219 2.00000000 :BAN00036: 36 0.694116 0.742034 2.00000000 :BAN00037: 37 0.749461 0.790164 0.00000000 :BAN00038: 38 0.753305 0.790164 0.00000000 :BAN00039: 39 0.774452 0.889148 0.00000000 :BAN00040: 40 0.774452 0.974888 0.00000000 :BAN00041: 41 0.900565 1.176702 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74203 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1758 0.0240 2.1532 4.2907 0.0000 1.4100 2.5789 2.1869 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1451 0.0001 -3.1433 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: 0.3465 0.2258 0.4655 0.3727 6.1757 0.6301 0.0240 0.5296 :VZZ001: EFG INSIDE SPHERE 1 = 2.267076 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1485 0.0005 -3.1477 0.0004 -3.1466 0.0002 -3.1460 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291555 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.222782908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.079 0.000 0.000 -92.079 :1S 001: 1S -513.043656772 Ry :2S 001: 2S -58.975736201 Ry :2PP001: 2P* -50.677301781 Ry :2P 001: 2P -49.759931042 Ry :3S 001: 3S -5.637818837 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.692 0.000 0.000 169.692 :1S 002: 1S -130.050139151 Ry :2S 002: 2S -9.057985388 Ry :2PP002: 2P* -5.859040222 Ry :2P 002: 2P -5.811550905 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245951 0.000000 14883.062690 14889.308640 :RTO002: 2 7.331187 0.000000 1886.294296 1893.625483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6616703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9923484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6854911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001998 :DIS : CHARGE DISTANCE ( 0.0005065 for atom 1 spin 1) 0.0003531 :BIG check (qbig,qrms,qtot) 0.169D-03 0.272D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60488 DISTAN 0.0000581 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000692 :REDuction and DMIX in Broyd: 1.0993 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6854607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.012 0.000 0.000 13.012 partial forces :FOR002: 2.ATOM 6.179 0.000 0.000 -6.179 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.512 7.512 7.512 partial forces :FCA002: 2.ATOM -3.567 -3.567 -3.567 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.512481302 7.512481302 7.512481302 partial forces :FGL002: 2.ATOM -3.567447123 -3.567447123 -3.567447123 partial forces ------- FeSi.scf0 -------- --------- :ITE416:416. 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 = 0.64176E+00 :EFG001: EFG = 2.41700 *10**21 V / m**2 V20 TOT/SRF= 2.09319 0.10620 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20850 0.00000 0.00000 -1.20850 0.00000 0.00000 0.00000 -1.20850 0.00000 0.00000 -1.20850 0.00000 0.00000 0.00000 2.41700 0.00000 0.00000 2.41700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38441E+00 :EFG002: EFG = -3.12841 *10**21 V / m**2 V20 TOT/SRF= -2.70929 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56421 0.00000 0.00000 1.56421 0.00000 0.00000 0.00000 1.56421 0.00000 0.00000 1.56421 0.00000 0.00000 0.00000 -3.12841 0.00000 0.00000 -3.12841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.087 0.000 0.000 105.087 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.876 0.000 0.000 -175.876 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592003E-03 :DEN : DENSITY INTEGRALS = -5375.865687 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96502 -0.82469 v5,v5c,v5x 0.14033 0.96502 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558625 -3.1558625 -3.1558625 -3.1518467 -3.1429293 :EIG00006: -3.1429293 -3.1429293 -3.1392463 -3.1392463 -3.1378756 :EIG00011: -3.1378756 -3.1378756 -0.1816560 0.2045937 0.2045937 :EIG00016: 0.2045937 0.4033996 0.4033996 0.4033996 0.5109904 :EIG00021: 0.5109904 0.5109904 0.5390865 0.5584253 0.5584253 :EIG00026: 0.5749060 0.5749060 0.5749060 0.6183783 0.6183783 :EIG00031: 0.6183783 0.7229994 0.7229994 0.7229994 0.7330509 :EIG00036: 0.7330509 0.7880329 0.7880329 0.7880329 0.9748924 :EIG00041: 0.9748924 0.9748924 1.0163115 1.0163115 1.0605861 :EIG00046: 1.0605861 1.0605861 1.1733796 1.2534637 1.2534637 :EIG00051: 1.2534637 1.3936164 1.3936164 1.3936164 1.4908257 :EIG00056: 1.5382624 1.5427974 1.5427974 1.5427974 1.8746287 :EIG00061: 1.8746287 2.0496482 2.0496482 2.0496482 2.1081950 :EIG00066: 2.1494799 2.1494799 2.2017852 2.2017852 2.2017852 :EIG00071: 2.3173199 2.3173199 2.3173199 2.4747261 2.4747261 :EIG00076: 2.4747261 2.5104920 2.5104920 2.5434770 2.5434770 :EIG00081: 2.5434770 2.7228870 2.7228870 2.7228870 2.7760678 :EIG00086: 2.8890239 2.8890239 2.8890239 2.9036589 2.9312394 :EIG00091: 2.9312394 2.9312394 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568866 0.601052 2.00000000 :BAN00027: 27 0.570481 0.627330 2.00000000 :BAN00028: 28 0.570481 0.627330 2.00000000 :BAN00029: 29 0.601830 0.688561 2.00000000 :BAN00030: 30 0.615139 0.688561 2.00000000 :BAN00031: 31 0.618378 0.691124 2.00000000 :BAN00032: 32 0.653503 0.722999 2.00000000 :BAN00033: 33 0.672003 0.722999 2.00000000 :BAN00034: 34 0.672003 0.731748 2.00000000 :BAN00035: 35 0.694128 0.739231 2.00000000 :BAN00036: 36 0.694128 0.742046 2.00000000 :BAN00037: 37 0.749474 0.790174 0.00000000 :BAN00038: 38 0.753317 0.790174 0.00000000 :BAN00039: 39 0.774464 0.889157 0.00000000 :BAN00040: 40 0.774464 0.974892 0.00000000 :BAN00041: 41 0.900574 1.176701 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74205 :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 = 0.81394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4100 2.5788 2.1869 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1433 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: 0.3465 0.2258 0.4655 0.3727 6.1757 0.6301 0.0240 0.5296 :VZZ001: EFG INSIDE SPHERE 1 = 2.266978 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1485 0.0005 -3.1476 0.0004 -3.1466 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291497 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.222078906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.076 0.000 0.000 -92.076 :1S 001: 1S -513.043630658 Ry :2S 001: 2S -58.975710606 Ry :2PP001: 2P* -50.677275978 Ry :2P 001: 2P -49.759905261 Ry :3S 001: 3S -5.637801940 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.694 0.000 0.000 169.694 :1S 002: 1S -130.050146836 Ry :2S 002: 2S -9.057991622 Ry :2PP002: 2P* -5.859046557 Ry :2P 002: 2P -5.811557234 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245966 0.000000 14883.062510 14889.308476 :RTO002: 2 7.331269 0.000000 1886.294310 1893.625579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6854604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001628 :DIS : CHARGE DISTANCE ( 0.0004166 for atom 1 spin 1) 0.0002897 :BIG check (qbig,qrms,qtot) 0.139D-03 0.224D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60486 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000572 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8449 Expected 1.0000 Next 0.3481 All 0.8282 :INFO : Bounds 0.302D-01 0.200D+00 0.287D+00 0.302D-01 :DIRM : MEMORY 1/8 RESCALE 4.659 RED 0.845 PRED 1.000 NEXT 0.348 :INFO : DMIXM and Projections 0.302D-01 0.348D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.308D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.633D-03 |PRATT|= 0.144D-03 ANGLE= 0.7 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6853231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.011 0.000 0.000 13.011 partial forces :FOR002: 2.ATOM 6.182 0.000 0.000 -6.182 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.512 7.512 7.512 partial forces :FCA002: 2.ATOM -3.569 -3.569 -3.569 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.511903952 7.511903952 7.511903952 partial forces :FGL002: 2.ATOM -3.569179174 -3.569179174 -3.569179174 partial forces ------- FeSi.scf0 -------- --------- :ITE417:417. 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 = 0.64176E+00 :EFG001: EFG = 2.41737 *10**21 V / m**2 V20 TOT/SRF= 2.09350 0.10621 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20868 0.00000 0.00000 -1.20868 0.00000 0.00000 0.00000 -1.20868 0.00000 0.00000 -1.20868 0.00000 0.00000 0.00000 2.41737 0.00000 0.00000 2.41737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38440E+00 :EFG002: EFG = -3.12864 *10**21 V / m**2 V20 TOT/SRF= -2.70948 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56432 0.00000 0.00000 1.56432 0.00000 0.00000 0.00000 1.56432 0.00000 0.00000 1.56432 0.00000 0.00000 0.00000 -3.12864 0.00000 0.00000 -3.12864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.067 0.000 0.000 105.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.894 0.000 0.000 -175.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892378E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592035E-03 :DEN : DENSITY INTEGRALS = -5375.872382 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96502 -0.82469 v5,v5c,v5x 0.14033 0.96502 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557956 -3.1557956 -3.1557956 -3.1517796 -3.1428589 :EIG00006: -3.1428589 -3.1428589 -3.1391757 -3.1391757 -3.1378049 :EIG00011: -3.1378049 -3.1378049 -0.1816618 0.2045908 0.2045908 :EIG00016: 0.2045908 0.4034075 0.4034075 0.4034075 0.5110132 :EIG00021: 0.5110132 0.5110132 0.5391232 0.5584549 0.5584549 :EIG00026: 0.5749482 0.5749482 0.5749482 0.6184107 0.6184107 :EIG00031: 0.6184107 0.7230489 0.7230489 0.7230489 0.7331094 :EIG00036: 0.7331094 0.7880849 0.7880849 0.7880849 0.9749129 :EIG00041: 0.9749129 0.9749129 1.0163368 1.0163368 1.0606118 :EIG00046: 1.0606118 1.0606118 1.1733892 1.2534768 1.2534768 :EIG00051: 1.2534768 1.3936120 1.3936120 1.3936120 1.4908278 :EIG00056: 1.5382649 1.5428003 1.5428003 1.5428003 1.8746257 :EIG00061: 1.8746257 2.0496464 2.0496464 2.0496464 2.1081967 :EIG00066: 2.1494734 2.1494734 2.2017781 2.2017781 2.2017781 :EIG00071: 2.3173189 2.3173189 2.3173189 2.4747256 2.4747256 :EIG00076: 2.4747256 2.5104839 2.5104839 2.5434794 2.5434794 :EIG00081: 2.5434794 2.7228906 2.7228906 2.7228906 2.7760632 :EIG00086: 2.8890325 2.8890325 2.8890325 2.9036602 2.9312398 :EIG00091: 2.9312398 2.9312398 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568906 0.601084 2.00000000 :BAN00027: 27 0.570521 0.627375 2.00000000 :BAN00028: 28 0.570521 0.627375 2.00000000 :BAN00029: 29 0.601865 0.688613 2.00000000 :BAN00030: 30 0.615165 0.688613 2.00000000 :BAN00031: 31 0.618411 0.691175 2.00000000 :BAN00032: 32 0.653551 0.723049 2.00000000 :BAN00033: 33 0.672048 0.723049 2.00000000 :BAN00034: 34 0.672048 0.731806 2.00000000 :BAN00035: 35 0.694180 0.739284 2.00000000 :BAN00036: 36 0.694180 0.742097 2.00000000 :BAN00037: 37 0.749530 0.790219 0.00000000 :BAN00038: 38 0.753372 0.790219 0.00000000 :BAN00039: 39 0.774518 0.889194 0.00000000 :BAN00040: 40 0.774518 0.974913 0.00000000 :BAN00041: 41 0.900616 1.176696 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74210 :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 = 0.81399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4099 2.5787 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4656 0.3727 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.266448 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291241 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219058151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.063 0.000 0.000 -92.063 :1S 001: 1S -513.043521623 Ry :2S 001: 2S -58.975602304 Ry :2PP001: 2P* -50.677166990 Ry :2P 001: 2P -49.759796344 Ry :3S 001: 3S -5.637729377 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.703 0.000 0.000 169.703 :1S 002: 1S -130.050180810 Ry :2S 002: 2S -9.058019075 Ry :2PP002: 2P* -5.859074469 Ry :2P 002: 2P -5.811585119 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246030 0.000000 14883.061784 14889.307814 :RTO002: 2 7.331621 0.000000 1886.294376 1893.625997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6853229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000908 for atom 1 spin 1) 0.0000486 :BIG check (qbig,qrms,qtot) 0.303D-04 0.455D-04 0.486D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60476 DISTAN 0.0000218 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000189 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.3865 Expected 0.3481 Next 0.9947 All 0.3360 :INFO : Bounds 0.604D-01 0.200D+00 0.101D+00 0.604D-01 :DIRM : MEMORY 2/8 RESCALE 4.414 RED 0.386 PRED 0.348 NEXT 0.995 :INFO : DMIXM and Projections 0.604D-01 0.995D+00 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.254D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.965D-04 ANGLE= 0.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6853113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709526 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.004 0.000 0.000 13.004 partial forces :FOR002: 2.ATOM 6.191 0.000 0.000 -6.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.508 7.508 7.508 partial forces :FCA002: 2.ATOM -3.574 -3.574 -3.574 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.507862500 7.507862500 7.507862500 partial forces :FGL002: 2.ATOM -3.574375326 -3.574375326 -3.574375326 partial forces ------- FeSi.scf0 -------- --------- :ITE418:418. 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 = 0.64176E+00 :EFG001: EFG = 2.41748 *10**21 V / m**2 V20 TOT/SRF= 2.09360 0.10621 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20874 0.00000 0.00000 -1.20874 0.00000 0.00000 0.00000 -1.20874 0.00000 0.00000 -1.20874 0.00000 0.00000 0.00000 2.41748 0.00000 0.00000 2.41748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38440E+00 :EFG002: EFG = -3.12871 *10**21 V / m**2 V20 TOT/SRF= -2.70954 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56435 0.00000 0.00000 1.56435 0.00000 0.00000 0.00000 1.56435 0.00000 0.00000 1.56435 0.00000 0.00000 0.00000 -3.12871 0.00000 0.00000 -3.12871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.060 0.000 0.000 105.060 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.893 0.000 0.000 -175.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592040E-03 :DEN : DENSITY INTEGRALS = -5375.872155 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96502 -0.82469 v5,v5c,v5x 0.14033 0.96502 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557962 -3.1557962 -3.1557962 -3.1517802 -3.1428584 :EIG00006: -3.1428584 -3.1428584 -3.1391752 -3.1391752 -3.1378045 :EIG00011: -3.1378045 -3.1378045 -0.1816623 0.2045902 0.2045902 :EIG00016: 0.2045902 0.4034073 0.4034073 0.4034073 0.5110127 :EIG00021: 0.5110127 0.5110127 0.5391228 0.5584548 0.5584548 :EIG00026: 0.5749486 0.5749486 0.5749486 0.6184109 0.6184109 :EIG00031: 0.6184109 0.7230490 0.7230490 0.7230490 0.7331099 :EIG00036: 0.7331099 0.7880848 0.7880848 0.7880848 0.9749123 :EIG00041: 0.9749123 0.9749123 1.0163365 1.0163365 1.0606117 :EIG00046: 1.0606117 1.0606117 1.1733888 1.2534766 1.2534766 :EIG00051: 1.2534766 1.3936115 1.3936115 1.3936115 1.4908270 :EIG00056: 1.5382646 1.5427997 1.5427997 1.5427997 1.8746253 :EIG00061: 1.8746253 2.0496458 2.0496458 2.0496458 2.1081961 :EIG00066: 2.1494728 2.1494728 2.2017774 2.2017774 2.2017774 :EIG00071: 2.3173184 2.3173184 2.3173184 2.4747253 2.4747253 :EIG00076: 2.4747253 2.5104833 2.5104833 2.5434791 2.5434791 :EIG00081: 2.5434791 2.7228903 2.7228903 2.7228903 2.7760628 :EIG00086: 2.8890322 2.8890322 2.8890322 2.9036596 2.9312392 :EIG00091: 2.9312392 2.9312392 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568907 0.601085 2.00000000 :BAN00027: 27 0.570522 0.627375 2.00000000 :BAN00028: 28 0.570522 0.627375 2.00000000 :BAN00029: 29 0.601865 0.688613 2.00000000 :BAN00030: 30 0.615165 0.688613 2.00000000 :BAN00031: 31 0.618411 0.691175 2.00000000 :BAN00032: 32 0.653551 0.723049 2.00000000 :BAN00033: 33 0.672048 0.723049 2.00000000 :BAN00034: 34 0.672048 0.731807 2.00000000 :BAN00035: 35 0.694179 0.739284 2.00000000 :BAN00036: 36 0.694179 0.742097 2.00000000 :BAN00037: 37 0.749530 0.790219 0.00000000 :BAN00038: 38 0.753372 0.790219 0.00000000 :BAN00039: 39 0.774518 0.889194 0.00000000 :BAN00040: 40 0.774518 0.974912 0.00000000 :BAN00041: 41 0.900616 1.176696 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74210 :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 = 0.81399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4099 2.5787 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4656 0.3727 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.266241 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291233 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219060038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.057 0.000 0.000 -92.057 :1S 001: 1S -513.043527894 Ry :2S 001: 2S -58.975605495 Ry :2PP001: 2P* -50.677170598 Ry :2P 001: 2P -49.759799915 Ry :3S 001: 3S -5.637729290 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.701 0.000 0.000 169.701 :1S 002: 1S -130.050182820 Ry :2S 002: 2S -9.058020489 Ry :2PP002: 2P* -5.859075932 Ry :2P 002: 2P -5.811586579 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246027 0.000000 14883.061886 14889.307913 :RTO002: 2 7.331628 0.000000 1886.294384 1893.626012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6853112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000826 for atom 1 spin 1) 0.0000440 :BIG check (qbig,qrms,qtot) 0.275D-04 0.414D-04 0.440D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60473 DISTAN 0.0000202 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000176 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9290 Expected 0.9947 Next 0.2434 All 0.9292 :INFO : Bounds 0.650D-01 0.200D+00 0.411D+00 0.650D-01 :DIRM : MEMORY 3/8 RESCALE 4.306 RED 0.929 PRED 0.995 NEXT 0.243 :INFO : DMIXM and Projections 0.650D-01 0.243D+00 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.248D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.963D-04 ANGLE= 1.2 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.003 0.000 0.000 13.003 partial forces :FOR002: 2.ATOM 6.192 0.000 0.000 -6.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.507 7.507 7.507 partial forces :FCA002: 2.ATOM -3.575 -3.575 -3.575 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.507285150 7.507285150 7.507285150 partial forces :FGL002: 2.ATOM -3.574952676 -3.574952676 -3.574952676 partial forces ------- FeSi.scf0 -------- --------- :ITE419:419. 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 = 0.64176E+00 :EFG001: EFG = 2.41865 *10**21 V / m**2 V20 TOT/SRF= 2.09462 0.10624 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20933 0.00000 0.00000 -1.20933 0.00000 0.00000 0.00000 -1.20933 0.00000 0.00000 -1.20933 0.00000 0.00000 0.00000 2.41865 0.00000 0.00000 2.41865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12956 *10**21 V / m**2 V20 TOT/SRF= -2.71028 0.05510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56478 0.00000 0.00000 1.56478 0.00000 0.00000 0.00000 1.56478 0.00000 0.00000 1.56478 0.00000 0.00000 0.00000 -3.12956 0.00000 0.00000 -3.12956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.978 0.000 0.000 104.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.883 0.000 0.000 -175.883 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592102E-03 :DEN : DENSITY INTEGRALS = -5375.868958 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558085 -3.1558085 -3.1558085 -3.1517926 -3.1428578 :EIG00006: -3.1428578 -3.1428578 -3.1391746 -3.1391746 -3.1378040 :EIG00011: -3.1378040 -3.1378040 -0.1816684 0.2045837 0.2045837 :EIG00016: 0.2045837 0.4034039 0.4034039 0.4034039 0.5110058 :EIG00021: 0.5110058 0.5110058 0.5391161 0.5584511 0.5584511 :EIG00026: 0.5749492 0.5749492 0.5749492 0.6184104 0.6184104 :EIG00031: 0.6184104 0.7230464 0.7230464 0.7230464 0.7331123 :EIG00036: 0.7331123 0.7880797 0.7880797 0.7880797 0.9749027 :EIG00041: 0.9749027 0.9749027 1.0163309 1.0163309 1.0606087 :EIG00046: 1.0606087 1.0606087 1.1733833 1.2534741 1.2534741 :EIG00051: 1.2534741 1.3936062 1.3936062 1.3936062 1.4908181 :EIG00056: 1.5382600 1.5427931 1.5427931 1.5427931 1.8746206 :EIG00061: 1.8746206 2.0496384 2.0496384 2.0496384 2.1081883 :EIG00066: 2.1494664 2.1494664 2.2017692 2.2017692 2.2017692 :EIG00071: 2.3173132 2.3173132 2.3173132 2.4747213 2.4747213 :EIG00076: 2.4747213 2.5104768 2.5104768 2.5434754 2.5434754 :EIG00081: 2.5434754 2.7228860 2.7228860 2.7228860 2.7760582 :EIG00086: 2.8890277 2.8890277 2.8890277 2.9036532 2.9312325 :EIG00091: 2.9312325 2.9312325 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568905 0.601083 2.00000000 :BAN00027: 27 0.570520 0.627372 2.00000000 :BAN00028: 28 0.570520 0.627372 2.00000000 :BAN00029: 29 0.601864 0.688615 2.00000000 :BAN00030: 30 0.615162 0.688615 2.00000000 :BAN00031: 31 0.618410 0.691172 2.00000000 :BAN00032: 32 0.653547 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731809 2.00000000 :BAN00035: 35 0.694173 0.739283 2.00000000 :BAN00036: 36 0.694173 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974903 0.00000000 :BAN00041: 41 0.900612 1.176687 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4099 2.5787 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.263839 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291156 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219305293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.989 0.000 0.000 -91.989 :1S 001: 1S -513.043611522 Ry :2S 001: 2S -58.975651773 Ry :2PP001: 2P* -50.677221985 Ry :2P 001: 2P -49.759850843 Ry :3S 001: 3S -5.637733511 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.669 0.000 0.000 169.669 :1S 002: 1S -130.050203764 Ry :2S 002: 2S -9.058035014 Ry :2PP002: 2P* -5.859090981 Ry :2P 002: 2P -5.811601605 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245982 0.000000 14883.063185 14889.309167 :RTO002: 2 7.331684 0.000000 1886.294477 1893.626161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367799 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000178 for atom 1 spin 1) 0.0000157 :BIG check (qbig,qrms,qtot) 0.593D-05 0.112D-04 0.157D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60444 DISTAN 0.0000080 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000035 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.3136 Expected 0.2434 Next 0.9931 All 0.2159 :INFO : Bounds 0.130D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 4/8 RESCALE 3.852 RED 0.314 PRED 0.243 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.136D-04 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.386D-04 |PRATT|= 0.320D-04 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709516 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.989 0.000 0.000 12.989 partial forces :FOR002: 2.ATOM 6.214 0.000 0.000 -6.214 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.499 7.499 7.499 partial forces :FCA002: 2.ATOM -3.588 -3.588 -3.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.499202246 7.499202246 7.499202246 partial forces :FGL002: 2.ATOM -3.587654381 -3.587654381 -3.587654381 partial forces ------- FeSi.scf0 -------- --------- :ITE420:420. 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 = 0.64176E+00 :EFG001: EFG = 2.41844 *10**21 V / m**2 V20 TOT/SRF= 2.09443 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20922 0.00000 0.00000 -1.20922 0.00000 0.00000 0.00000 -1.20922 0.00000 0.00000 -1.20922 0.00000 0.00000 0.00000 2.41844 0.00000 0.00000 2.41844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12958 *10**21 V / m**2 V20 TOT/SRF= -2.71029 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56479 0.00000 0.00000 1.56479 0.00000 0.00000 0.00000 1.56479 0.00000 0.00000 1.56479 0.00000 0.00000 0.00000 -3.12958 0.00000 0.00000 -3.12958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.980 0.000 0.000 104.980 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.877 0.000 0.000 -175.877 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592097E-03 :DEN : DENSITY INTEGRALS = -5375.869048 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558082 -3.1558082 -3.1558082 -3.1517924 -3.1428581 :EIG00006: -3.1428581 -3.1428581 -3.1391749 -3.1391749 -3.1378043 :EIG00011: -3.1378043 -3.1378043 -0.1816682 0.2045838 0.2045838 :EIG00016: 0.2045838 0.4034039 0.4034039 0.4034039 0.5110059 :EIG00021: 0.5110059 0.5110059 0.5391161 0.5584511 0.5584511 :EIG00026: 0.5749489 0.5749489 0.5749489 0.6184102 0.6184102 :EIG00031: 0.6184102 0.7230462 0.7230462 0.7230462 0.7331119 :EIG00036: 0.7331119 0.7880797 0.7880797 0.7880797 0.9749030 :EIG00041: 0.9749030 0.9749030 1.0163310 1.0163310 1.0606086 :EIG00046: 1.0606086 1.0606086 1.1733832 1.2534739 1.2534739 :EIG00051: 1.2534739 1.3936063 1.3936063 1.3936063 1.4908183 :EIG00056: 1.5382600 1.5427933 1.5427933 1.5427933 1.8746206 :EIG00061: 1.8746206 2.0496386 2.0496386 2.0496386 2.1081884 :EIG00066: 2.1494666 2.1494666 2.2017695 2.2017695 2.2017695 :EIG00071: 2.3173132 2.3173132 2.3173132 2.4747213 2.4747213 :EIG00076: 2.4747213 2.5104771 2.5104771 2.5434753 2.5434753 :EIG00081: 2.5434753 2.7228860 2.7228860 2.7228860 2.7760582 :EIG00086: 2.8890276 2.8890276 2.8890276 2.9036534 2.9312327 :EIG00091: 2.9312327 2.9312327 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568905 0.601083 2.00000000 :BAN00027: 27 0.570520 0.627372 2.00000000 :BAN00028: 28 0.570520 0.627372 2.00000000 :BAN00029: 29 0.601864 0.688615 2.00000000 :BAN00030: 30 0.615162 0.688615 2.00000000 :BAN00031: 31 0.618410 0.691172 2.00000000 :BAN00032: 32 0.653547 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731809 2.00000000 :BAN00035: 35 0.694173 0.739283 2.00000000 :BAN00036: 36 0.694173 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974903 0.00000000 :BAN00041: 41 0.900612 1.176688 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4099 2.5787 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.263951 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291162 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219312174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459523004 = 26.225620967 sum_i Sigma_oo(i)*n(i)/2= 81.3664771845 *n/2= 81.4705928673 :EORB -1.06562476512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.990 0.000 0.000 -91.990 :1S 001: 1S -513.043609928 Ry :2S 001: 2S -58.975650854 Ry :2PP001: 2P* -50.677220968 Ry :2P 001: 2P -49.759849835 Ry :3S 001: 3S -5.637733596 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.664 0.000 0.000 169.664 :1S 002: 1S -130.050202014 Ry :2S 002: 2S -9.058033826 Ry :2PP002: 2P* -5.859089755 Ry :2P 002: 2P -5.811600381 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245985 0.000000 14883.063169 14889.309153 :RTO002: 2 7.331679 0.000000 1886.294473 1893.626152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0000154 for atom 1 spin 1) 0.0000132 :BIG check (qbig,qrms,qtot) 0.513D-05 0.949D-05 0.132D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60443 DISTAN 0.0000066 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000030 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8379 Expected 0.9931 Next 0.1162 All 0.8450 :INFO : Bounds 0.119D+00 0.200D+00 0.860D+00 0.119D+00 :DIRM : MEMORY 5/8 RESCALE 3.631 RED 0.838 PRED 0.993 NEXT 0.116 :INFO : DMIXM and Projections 0.119D+00 0.116D+00 :DIRP : |BROYD|= 0.712D-04 |PRATT|= 0.125D-04 ANGLE= 7.9 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.317D-04 ANGLE= 13.2 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.709516 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.990 0.000 0.000 12.990 partial forces :FOR002: 2.ATOM 6.213 0.000 0.000 -6.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.500 7.500 7.500 partial forces :FCA002: 2.ATOM -3.587 -3.587 -3.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.499779597 7.499779597 7.499779597 partial forces :FGL002: 2.ATOM -3.587077031 -3.587077031 -3.587077031 partial forces ------- FeSi.scf0 -------- --------- :ITE421:421. 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 = 0.64175E+00 :EFG001: EFG = 2.41726 *10**21 V / m**2 V20 TOT/SRF= 2.09341 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20863 0.00000 0.00000 -1.20863 0.00000 0.00000 0.00000 -1.20863 0.00000 0.00000 -1.20863 0.00000 0.00000 0.00000 2.41726 0.00000 0.00000 2.41726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12964 *10**21 V / m**2 V20 TOT/SRF= -2.71035 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56482 0.00000 0.00000 1.56482 0.00000 0.00000 0.00000 1.56482 0.00000 0.00000 1.56482 0.00000 0.00000 0.00000 -3.12964 0.00000 0.00000 -3.12964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.995 0.000 0.000 104.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.850 0.000 0.000 -175.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592068E-03 :DEN : DENSITY INTEGRALS = -5375.869686 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558058 -3.1558058 -3.1558058 -3.1517899 -3.1428589 :EIG00006: -3.1428589 -3.1428589 -3.1391757 -3.1391757 -3.1378050 :EIG00011: -3.1378050 -3.1378050 -0.1816675 0.2045849 0.2045849 :EIG00016: 0.2045849 0.4034036 0.4034036 0.4034036 0.5110069 :EIG00021: 0.5110069 0.5110069 0.5391164 0.5584514 0.5584514 :EIG00026: 0.5749477 0.5749477 0.5749477 0.6184094 0.6184094 :EIG00031: 0.6184094 0.7230461 0.7230461 0.7230461 0.7331105 :EIG00036: 0.7331105 0.7880807 0.7880807 0.7880807 0.9749049 :EIG00041: 0.9749049 0.9749049 1.0163320 1.0163320 1.0606085 :EIG00046: 1.0606085 1.0606085 1.1733834 1.2534732 1.2534732 :EIG00051: 1.2534732 1.3936070 1.3936070 1.3936070 1.4908197 :EIG00056: 1.5382598 1.5427944 1.5427944 1.5427944 1.8746211 :EIG00061: 1.8746211 2.0496399 2.0496399 2.0496399 2.1081891 :EIG00066: 2.1494677 2.1494677 2.2017710 2.2017710 2.2017710 :EIG00071: 2.3173134 2.3173135 2.3173135 2.4747211 2.4747211 :EIG00076: 2.4747211 2.5104782 2.5104782 2.5434751 2.5434751 :EIG00081: 2.5434751 2.7228862 2.7228862 2.7228862 2.7760579 :EIG00086: 2.8890277 2.8890277 2.8890277 2.9036541 2.9312337 :EIG00091: 2.9312337 2.9312337 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627372 2.00000000 :BAN00028: 28 0.570519 0.627372 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618409 0.691172 2.00000000 :BAN00032: 32 0.653547 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731807 2.00000000 :BAN00035: 35 0.694174 0.739282 2.00000000 :BAN00036: 36 0.694174 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790215 0.00000000 :BAN00038: 38 0.753369 0.790215 0.00000000 :BAN00039: 39 0.774516 0.889190 0.00000000 :BAN00040: 40 0.774516 0.974905 0.00000000 :BAN00041: 41 0.900613 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.238497 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290618 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219266372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.994 0.000 0.000 -91.994 :1S 001: 1S -513.043597654 Ry :2S 001: 2S -58.975643369 Ry :2PP001: 2P* -50.677212792 Ry :2P 001: 2P -49.759841722 Ry :3S 001: 3S -5.637733093 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.640 0.000 0.000 169.640 :1S 002: 1S -130.050192948 Ry :2S 002: 2S -9.058027666 Ry :2PP002: 2P* -5.859083402 Ry :2P 002: 2P -5.811594039 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246067 0.000000 14883.063036 14889.309103 :RTO002: 2 7.331631 0.000000 1886.294450 1893.626082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0000290 for atom 1 spin 1) 0.0000212 :BIG check (qbig,qrms,qtot) 0.967D-05 0.160D-04 0.212D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60440 DISTAN 0.0000274 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000204 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 5.6308 Expected 0.1162 Next 0.0948 All 6.4572 :INFO : Bounds 0.596D-01 0.200D+00 0.105D+01 0.596D-01 :DIRM : MEMORY 6/8 RESCALE 3.644 RED 5.631 PRED 0.116 NEXT 0.095 :INFO : DMIXM and Projections 0.596D-01 0.948D-01 :DIRP : |BROYD|= 0.421D-04 |PRATT|= 0.260D-04 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.102D-03 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.001 0.000 0.000 13.001 partial forces :FOR002: 2.ATOM 6.210 0.000 0.000 -6.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.585 -3.585 -3.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.506130449 7.506130449 7.506130449 partial forces :FGL002: 2.ATOM -3.585344980 -3.585344980 -3.585344980 partial forces ------- FeSi.scf0 -------- --------- :ITE422:422. 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 = 0.64176E+00 :EFG001: EFG = 2.41783 *10**21 V / m**2 V20 TOT/SRF= 2.09390 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20892 0.00000 0.00000 -1.20892 0.00000 0.00000 0.00000 -1.20892 0.00000 0.00000 -1.20892 0.00000 0.00000 0.00000 2.41783 0.00000 0.00000 2.41783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12959 *10**21 V / m**2 V20 TOT/SRF= -2.71030 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56479 0.00000 0.00000 1.56479 0.00000 0.00000 0.00000 1.56479 0.00000 0.00000 1.56479 0.00000 0.00000 0.00000 -3.12959 0.00000 0.00000 -3.12959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.989 0.000 0.000 104.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.865 0.000 0.000 -175.865 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592081E-03 :DEN : DENSITY INTEGRALS = -5375.869424 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558064 -3.1558064 -3.1558064 -3.1517906 -3.1428583 :EIG00006: -3.1428583 -3.1428583 -3.1391751 -3.1391751 -3.1378044 :EIG00011: -3.1378044 -3.1378044 -0.1816678 0.2045844 0.2045844 :EIG00016: 0.2045844 0.4034038 0.4034038 0.4034038 0.5110066 :EIG00021: 0.5110066 0.5110066 0.5391165 0.5584515 0.5584515 :EIG00026: 0.5749485 0.5749485 0.5749485 0.6184099 0.6184099 :EIG00031: 0.6184099 0.7230464 0.7230464 0.7230464 0.7331114 :EIG00036: 0.7331114 0.7880805 0.7880805 0.7880805 0.9749042 :EIG00041: 0.9749042 0.9749042 1.0163317 1.0163317 1.0606087 :EIG00046: 1.0606087 1.0606087 1.1733835 1.2534737 1.2534737 :EIG00051: 1.2534737 1.3936067 1.3936067 1.3936067 1.4908192 :EIG00056: 1.5382600 1.5427939 1.5427939 1.5427939 1.8746209 :EIG00061: 1.8746209 2.0496393 2.0496393 2.0496393 2.1081889 :EIG00066: 2.1494672 2.1494672 2.2017703 2.2017703 2.2017703 :EIG00071: 2.3173134 2.3173134 2.3173134 2.4747213 2.4747213 :EIG00076: 2.4747213 2.5104777 2.5104777 2.5434753 2.5434753 :EIG00081: 2.5434753 2.7228862 2.7228862 2.7228862 2.7760581 :EIG00086: 2.8890278 2.8890278 2.8890278 2.9036539 2.9312333 :EIG00091: 2.9312333 2.9312333 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568905 0.601083 2.00000000 :BAN00027: 27 0.570520 0.627372 2.00000000 :BAN00028: 28 0.570520 0.627372 2.00000000 :BAN00029: 29 0.601864 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691172 2.00000000 :BAN00032: 32 0.653547 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731808 2.00000000 :BAN00035: 35 0.694174 0.739283 2.00000000 :BAN00036: 36 0.694174 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790215 0.00000000 :BAN00038: 38 0.753369 0.790215 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974904 0.00000000 :BAN00041: 41 0.900613 1.176688 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.238231 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290599 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219252710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.993 0.000 0.000 -91.993 :1S 001: 1S -513.043602405 Ry :2S 001: 2S -58.975646189 Ry :2PP001: 2P* -50.677215893 Ry :2P 001: 2P -49.759844798 Ry :3S 001: 3S -5.637733013 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.653 0.000 0.000 169.653 :1S 002: 1S -130.050197603 Ry :2S 002: 2S -9.058030845 Ry :2PP002: 2P* -5.859086677 Ry :2P 002: 2P -5.811597309 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246059 0.000000 14883.063081 14889.309139 :RTO002: 2 7.331644 0.000000 1886.294461 1893.626105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000298 for atom 1 spin 1) 0.0000184 :BIG check (qbig,qrms,qtot) 0.993D-05 0.153D-04 0.184D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60442 DISTAN 0.0000275 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000200 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9906 Expected 0.0948 Next 0.0144 All 0.9809 :INFO : Bounds 0.607D-01 0.200D+00 0.696D+01 0.607D-01 :DIRM : MEMORY 7/8 RESCALE 3.648 RED 0.991 PRED 0.095 NEXT 0.014 :INFO : DMIXM and Projections 0.607D-01 0.144D-01 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.266D-04 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.102D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.996 0.000 0.000 12.996 partial forces :FOR002: 2.ATOM 6.212 0.000 0.000 -6.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.503 7.503 7.503 partial forces :FCA002: 2.ATOM -3.586 -3.586 -3.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.503243698 7.503243698 7.503243698 partial forces :FGL002: 2.ATOM -3.586499681 -3.586499681 -3.586499681 partial forces ------- FeSi.scf0 -------- --------- :ITE423:423. 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 = 0.64175E+00 :EFG001: EFG = 2.41736 *10**21 V / m**2 V20 TOT/SRF= 2.09349 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20868 0.00000 0.00000 -1.20868 0.00000 0.00000 0.00000 -1.20868 0.00000 0.00000 -1.20868 0.00000 0.00000 0.00000 2.41736 0.00000 0.00000 2.41736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12965 *10**21 V / m**2 V20 TOT/SRF= -2.71035 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56482 0.00000 0.00000 1.56482 0.00000 0.00000 0.00000 1.56482 0.00000 0.00000 1.56482 0.00000 0.00000 0.00000 -3.12965 0.00000 0.00000 -3.12965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.995 0.000 0.000 104.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.851 0.000 0.000 -175.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592071E-03 :DEN : DENSITY INTEGRALS = -5375.869692 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558061 -3.1558061 -3.1558061 -3.1517902 -3.1428588 :EIG00006: -3.1428588 -3.1428588 -3.1391756 -3.1391756 -3.1378049 :EIG00011: -3.1378049 -3.1378049 -0.1816675 0.2045849 0.2045849 :EIG00016: 0.2045849 0.4034036 0.4034036 0.4034036 0.5110067 :EIG00021: 0.5110067 0.5110067 0.5391162 0.5584514 0.5584514 :EIG00026: 0.5749477 0.5749477 0.5749477 0.6184094 0.6184094 :EIG00031: 0.6184094 0.7230460 0.7230460 0.7230460 0.7331106 :EIG00036: 0.7331106 0.7880805 0.7880805 0.7880805 0.9749048 :EIG00041: 0.9749048 0.9749048 1.0163320 1.0163320 1.0606086 :EIG00046: 1.0606086 1.0606086 1.1733834 1.2534732 1.2534732 :EIG00051: 1.2534732 1.3936070 1.3936070 1.3936070 1.4908196 :EIG00056: 1.5382598 1.5427944 1.5427944 1.5427944 1.8746211 :EIG00061: 1.8746211 2.0496398 2.0496398 2.0496398 2.1081890 :EIG00066: 2.1494676 2.1494676 2.2017710 2.2017710 2.2017710 :EIG00071: 2.3173135 2.3173135 2.3173135 2.4747211 2.4747211 :EIG00076: 2.4747211 2.5104782 2.5104782 2.5434751 2.5434751 :EIG00081: 2.5434751 2.7228862 2.7228862 2.7228862 2.7760580 :EIG00086: 2.8890276 2.8890276 2.8890276 2.9036541 2.9312337 :EIG00091: 2.9312337 2.9312337 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627372 2.00000000 :BAN00028: 28 0.570519 0.627372 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618409 0.691172 2.00000000 :BAN00032: 32 0.653547 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731808 2.00000000 :BAN00035: 35 0.694174 0.739282 2.00000000 :BAN00036: 36 0.694174 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790215 0.00000000 :BAN00038: 38 0.753369 0.790215 0.00000000 :BAN00039: 39 0.774516 0.889190 0.00000000 :BAN00040: 40 0.774516 0.974905 0.00000000 :BAN00041: 41 0.900613 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.238410 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290614 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219268580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.994 0.000 0.000 -91.994 :1S 001: 1S -513.043597146 Ry :2S 001: 2S -58.975643177 Ry :2PP001: 2P* -50.677212558 Ry :2P 001: 2P -49.759841492 Ry :3S 001: 3S -5.637733143 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.641 0.000 0.000 169.641 :1S 002: 1S -130.050193086 Ry :2S 002: 2S -9.058027723 Ry :2PP002: 2P* -5.859083464 Ry :2P 002: 2P -5.811594101 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246067 0.000000 14883.063032 14889.309099 :RTO002: 2 7.331631 0.000000 1886.294451 1893.626081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0000294 for atom 1 spin 1) 0.0000215 :BIG check (qbig,qrms,qtot) 0.980D-05 0.162D-04 0.215D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60439 DISTAN 0.0000276 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000205 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0158 Expected 0.0144 Next 0.0075 All 1.0255 :INFO : Bounds 0.592D-01 0.200D+00 0.134D+02 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.657 RED 1.016 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.592D-01 0.746D-02 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.261D-04 ANGLE= 150.0 DEGREES :DIRB : |BROYD|= 0.498D-04 |PRATT|= 0.102D-03 ANGLE= 153.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.001 0.000 0.000 13.001 partial forces :FOR002: 2.ATOM 6.210 0.000 0.000 -6.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.585 -3.585 -3.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.506130449 7.506130449 7.506130449 partial forces :FGL002: 2.ATOM -3.585344980 -3.585344980 -3.585344980 partial forces ------- FeSi.scf0 -------- --------- :ITE424:424. 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 = 0.64175E+00 :EFG001: EFG = 2.41779 *10**21 V / m**2 V20 TOT/SRF= 2.09387 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20890 0.00000 0.00000 -1.20890 0.00000 0.00000 0.00000 -1.20890 0.00000 0.00000 -1.20890 0.00000 0.00000 0.00000 2.41779 0.00000 0.00000 2.41779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.991 0.000 0.000 104.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.858 0.000 0.000 -175.858 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592087E-03 :DEN : DENSITY INTEGRALS = -5375.869679 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558077 -3.1558077 -3.1558077 -3.1517918 -3.1428583 :EIG00006: -3.1428583 -3.1428583 -3.1391752 -3.1391752 -3.1378045 :EIG00011: -3.1378045 -3.1378045 -0.1816676 0.2045847 0.2045847 :EIG00016: 0.2045847 0.4034035 0.4034035 0.4034035 0.5110062 :EIG00021: 0.5110062 0.5110062 0.5391154 0.5584510 0.5584510 :EIG00026: 0.5749479 0.5749479 0.5749479 0.6184096 0.6184096 :EIG00031: 0.6184096 0.7230458 0.7230458 0.7230458 0.7331111 :EIG00036: 0.7331111 0.7880799 0.7880799 0.7880799 0.9749043 :EIG00041: 0.9749043 0.9749043 1.0163318 1.0163318 1.0606088 :EIG00046: 1.0606088 1.0606088 1.1733833 1.2534733 1.2534733 :EIG00051: 1.2534733 1.3936069 1.3936069 1.3936069 1.4908192 :EIG00056: 1.5382597 1.5427943 1.5427943 1.5427943 1.8746211 :EIG00061: 1.8746211 2.0496397 2.0496397 2.0496397 2.1081886 :EIG00066: 2.1494675 2.1494675 2.2017708 2.2017708 2.2017708 :EIG00071: 2.3173135 2.3173135 2.3173135 2.4747212 2.4747212 :EIG00076: 2.4747212 2.5104782 2.5104782 2.5434752 2.5434752 :EIG00081: 2.5434752 2.7228863 2.7228863 2.7228863 2.7760581 :EIG00086: 2.8890275 2.8890275 2.8890275 2.9036538 2.9312335 :EIG00091: 2.9312335 2.9312335 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627372 2.00000000 :BAN00028: 28 0.570519 0.627372 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691171 2.00000000 :BAN00032: 32 0.653546 0.723046 2.00000000 :BAN00033: 33 0.672044 0.723046 2.00000000 :BAN00034: 34 0.672044 0.731808 2.00000000 :BAN00035: 35 0.694173 0.739282 2.00000000 :BAN00036: 36 0.694173 0.742093 2.00000000 :BAN00037: 37 0.749527 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974904 0.00000000 :BAN00041: 41 0.900612 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.238001 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290610 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219280522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.991 0.000 0.000 -91.991 :1S 001: 1S -513.043595988 Ry :2S 001: 2S -58.975642898 Ry :2PP001: 2P* -50.677212168 Ry :2P 001: 2P -49.759841111 Ry :3S 001: 3S -5.637733394 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.646 0.000 0.000 169.646 :1S 002: 1S -130.050193876 Ry :2S 002: 2S -9.058028113 Ry :2PP002: 2P* -5.859083885 Ry :2P 002: 2P -5.811594521 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246066 0.000000 14883.063032 14889.309099 :RTO002: 2 7.331631 0.000000 1886.294453 1893.626084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0000309 for atom 1 spin 1) 0.0000224 :BIG check (qbig,qrms,qtot) 0.103D-04 0.170D-04 0.224D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60438 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0336 Expected 0.0075 Next 0.0070 All 1.0329 :INFO : Bounds 0.574D-01 0.200D+00 0.142D+02 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 1.034 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.574D-01 0.702D-02 :DIRP : |BROYD|= 0.113D-05 |PRATT|= 0.257D-04 ANGLE= 163.5 DEGREES :DIRB : |BROYD|= 0.444D-05 |PRATT|= 0.102D-03 ANGLE= 164.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.000 0.000 0.000 13.000 partial forces :FOR002: 2.ATOM 6.212 0.000 0.000 -6.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.586 -3.586 -3.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.505553099 7.505553099 7.505553099 partial forces :FGL002: 2.ATOM -3.586499681 -3.586499681 -3.586499681 partial forces ------- FeSi.scf0 -------- --------- :ITE425:425. 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 = 0.64175E+00 :EFG001: EFG = 2.41784 *10**21 V / m**2 V20 TOT/SRF= 2.09392 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20892 0.00000 0.00000 -1.20892 0.00000 0.00000 0.00000 -1.20892 0.00000 0.00000 -1.20892 0.00000 0.00000 0.00000 2.41784 0.00000 0.00000 2.41784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.991 0.000 0.000 104.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.858 0.000 0.000 -175.858 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592089E-03 :DEN : DENSITY INTEGRALS = -5375.869679 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558078 -3.1558078 -3.1558078 -3.1517920 -3.1428582 :EIG00006: -3.1428582 -3.1428582 -3.1391751 -3.1391751 -3.1378044 :EIG00011: -3.1378044 -3.1378044 -0.1816677 0.2045847 0.2045847 :EIG00016: 0.2045847 0.4034035 0.4034035 0.4034035 0.5110061 :EIG00021: 0.5110061 0.5110061 0.5391154 0.5584510 0.5584510 :EIG00026: 0.5749480 0.5749480 0.5749480 0.6184097 0.6184097 :EIG00031: 0.6184097 0.7230458 0.7230458 0.7230458 0.7331112 :EIG00036: 0.7331112 0.7880799 0.7880799 0.7880799 0.9749042 :EIG00041: 0.9749042 0.9749042 1.0163317 1.0163317 1.0606088 :EIG00046: 1.0606088 1.0606088 1.1733833 1.2534733 1.2534733 :EIG00051: 1.2534733 1.3936069 1.3936069 1.3936069 1.4908192 :EIG00056: 1.5382597 1.5427943 1.5427943 1.5427943 1.8746211 :EIG00061: 1.8746211 2.0496397 2.0496397 2.0496397 2.1081886 :EIG00066: 2.1494675 2.1494675 2.2017708 2.2017708 2.2017708 :EIG00071: 2.3173135 2.3173135 2.3173135 2.4747212 2.4747212 :EIG00076: 2.4747212 2.5104782 2.5104782 2.5434752 2.5434752 :EIG00081: 2.5434752 2.7228863 2.7228863 2.7228863 2.7760581 :EIG00086: 2.8890275 2.8890275 2.8890275 2.9036537 2.9312335 :EIG00091: 2.9312335 2.9312335 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627372 2.00000000 :BAN00028: 28 0.570519 0.627372 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691171 2.00000000 :BAN00032: 32 0.653546 0.723046 2.00000000 :BAN00033: 33 0.672044 0.723046 2.00000000 :BAN00034: 34 0.672044 0.731808 2.00000000 :BAN00035: 35 0.694173 0.739282 2.00000000 :BAN00036: 36 0.694173 0.742093 2.00000000 :BAN00037: 37 0.749527 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974904 0.00000000 :BAN00041: 41 0.900612 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.237952 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290609 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999985 :SUM : SUM OF EIGENVALUES = -51.219291411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.991 0.000 0.000 -91.991 :1S 001: 1S -513.043595935 Ry :2S 001: 2S -58.975642876 Ry :2PP001: 2P* -50.677212141 Ry :2P 001: 2P -49.759841085 Ry :3S 001: 3S -5.637733395 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.646 0.000 0.000 169.646 :1S 002: 1S -130.050193922 Ry :2S 002: 2S -9.058028144 Ry :2PP002: 2P* -5.859083917 Ry :2P 002: 2P -5.811594553 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246066 0.000000 14883.063030 14889.309096 :RTO002: 2 7.331631 0.000000 1886.294453 1893.626084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6625027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97739 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0000286 for atom 1 spin 1) 0.0000213 :BIG check (qbig,qrms,qtot) 0.952D-05 0.159D-04 0.213D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60438 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0023 Expected 0.0070 Next 0.0103 All 1.0012 :INFO : Bounds 0.573D-01 0.200D+00 0.974D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 1.002 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.573D-01 0.103D-01 :DIRP : |BROYD|= 0.877D-06 |PRATT|= 0.253D-04 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.436D-05 |PRATT|= 0.102D-03 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.000 0.000 0.000 13.000 partial forces :FOR002: 2.ATOM 6.212 0.000 0.000 -6.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.586 -3.586 -3.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.505553099 7.505553099 7.505553099 partial forces :FGL002: 2.ATOM -3.586499681 -3.586499681 -3.586499681 partial forces ------- FeSi.scf0 -------- --------- :ITE426:426. 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 = 0.64175E+00 :EFG001: EFG = 2.41788 *10**21 V / m**2 V20 TOT/SRF= 2.09394 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20894 0.00000 0.00000 -1.20894 0.00000 0.00000 0.00000 -1.20894 0.00000 0.00000 -1.20894 0.00000 0.00000 0.00000 2.41788 0.00000 0.00000 2.41788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.991 0.000 0.000 104.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.859 0.000 0.000 -175.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592090E-03 :DEN : DENSITY INTEGRALS = -5375.869647 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558083 -3.1558083 -3.1558083 -3.1517925 -3.1428586 :EIG00006: -3.1428586 -3.1428586 -3.1391754 -3.1391754 -3.1378048 :EIG00011: -3.1378048 -3.1378048 -0.1816676 0.2045848 0.2045848 :EIG00016: 0.2045848 0.4034035 0.4034035 0.4034035 0.5110060 :EIG00021: 0.5110060 0.5110060 0.5391151 0.5584508 0.5584508 :EIG00026: 0.5749478 0.5749478 0.5749478 0.6184095 0.6184095 :EIG00031: 0.6184095 0.7230456 0.7230456 0.7230456 0.7331109 :EIG00036: 0.7331109 0.7880795 0.7880795 0.7880795 0.9749041 :EIG00041: 0.9749041 0.9749041 1.0163316 1.0163316 1.0606087 :EIG00046: 1.0606087 1.0606087 1.1733833 1.2534732 1.2534732 :EIG00051: 1.2534732 1.3936070 1.3936070 1.3936070 1.4908192 :EIG00056: 1.5382597 1.5427944 1.5427944 1.5427944 1.8746212 :EIG00061: 1.8746212 2.0496397 2.0496397 2.0496397 2.1081886 :EIG00066: 2.1494676 2.1494676 2.2017708 2.2017708 2.2017708 :EIG00071: 2.3173135 2.3173135 2.3173135 2.4747212 2.4747212 :EIG00076: 2.4747212 2.5104782 2.5104782 2.5434752 2.5434752 :EIG00081: 2.5434752 2.7228863 2.7228863 2.7228863 2.7760581 :EIG00086: 2.8890275 2.8890275 2.8890275 2.9036537 2.9312335 :EIG00091: 2.9312335 2.9312335 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627371 2.00000000 :BAN00028: 28 0.570519 0.627371 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615161 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691171 2.00000000 :BAN00032: 32 0.653546 0.723046 2.00000000 :BAN00033: 33 0.672044 0.723046 2.00000000 :BAN00034: 34 0.672044 0.731808 2.00000000 :BAN00035: 35 0.694173 0.739282 2.00000000 :BAN00036: 36 0.694173 0.742093 2.00000000 :BAN00037: 37 0.749526 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774515 0.889189 0.00000000 :BAN00040: 40 0.774515 0.974904 0.00000000 :BAN00041: 41 0.900612 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1754 0.0240 2.1532 4.2908 0.0000 1.4104 2.5782 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1753 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.237927 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290609 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.219296335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8459451871 = 26.2256026073 sum_i Sigma_oo(i)*n(i)/2= 81.3663688337 *n/2= 81.4622165053 :EORB -1.0631642512 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.991 0.000 0.000 -91.991 :1S 001: 1S -513.043596388 Ry :2S 001: 2S -58.975643401 Ry :2PP001: 2P* -50.677212660 Ry :2P 001: 2P -49.759841605 Ry :3S 001: 3S -5.637733795 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.646 0.000 0.000 169.646 :1S 002: 1S -130.050193727 Ry :2S 002: 2S -9.058027980 Ry :2PP002: 2P* -5.859083751 Ry :2P 002: 2P -5.811594386 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.246066 0.000000 14883.063031 14889.309097 :RTO002: 2 7.331629 0.000000 1886.294453 1893.626081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6624997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0000333 for atom 1 spin 1) 0.0000240 :BIG check (qbig,qrms,qtot) 0.111D-04 0.182D-04 0.240D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60438 DISTAN 0.0000287 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000213 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0035 Expected 0.0103 Next 0.0065 All 1.0057 :INFO : Bounds 0.570D-01 0.200D+00 0.154D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 1.003 PRED 0.010 NEXT 0.006 :INFO : DMIXM and Projections 0.570D-01 0.649D-02 :DIRP : |BROYD|= 0.366D-05 |PRATT|= 0.250D-04 ANGLE= 27.7 DEGREES :DIRB : |BROYD|= 0.151D-04 |PRATT|= 0.102D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.000 0.000 0.000 13.000 partial forces :FOR002: 2.ATOM 6.213 0.000 0.000 -6.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.587 -3.587 -3.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.505553099 7.505553099 7.505553099 partial forces :FGL002: 2.ATOM -3.587077031 -3.587077031 -3.587077031 partial forces ------- FeSi.scf0 -------- --------- :ITE427:427. 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 = 0.64175E+00 :EFG001: EFG = 2.41771 *10**21 V / m**2 V20 TOT/SRF= 2.09380 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20885 0.00000 0.00000 -1.20885 0.00000 0.00000 0.00000 -1.20885 0.00000 0.00000 -1.20885 0.00000 0.00000 0.00000 2.41771 0.00000 0.00000 2.41771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.992 0.000 0.000 104.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.858 0.000 0.000 -175.858 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592084E-03 :DEN : DENSITY INTEGRALS = -5375.869693 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558073 -3.1558073 -3.1558073 -3.1517914 -3.1428582 :EIG00006: -3.1428582 -3.1428582 -3.1391751 -3.1391751 -3.1378044 :EIG00011: -3.1378044 -3.1378044 -0.1816677 0.2045847 0.2045847 :EIG00016: 0.2045847 0.4034035 0.4034035 0.4034035 0.5110063 :EIG00021: 0.5110063 0.5110063 0.5391156 0.5584511 0.5584511 :EIG00026: 0.5749480 0.5749480 0.5749480 0.6184096 0.6184096 :EIG00031: 0.6184096 0.7230460 0.7230460 0.7230460 0.7331112 :EIG00036: 0.7331112 0.7880801 0.7880801 0.7880801 0.9749044 :EIG00041: 0.9749044 0.9749044 1.0163318 1.0163318 1.0606088 :EIG00046: 1.0606088 1.0606088 1.1733833 1.2534732 1.2534732 :EIG00051: 1.2534732 1.3936068 1.3936068 1.3936068 1.4908192 :EIG00056: 1.5382596 1.5427943 1.5427943 1.5427943 1.8746210 :EIG00061: 1.8746210 2.0496396 2.0496396 2.0496396 2.1081886 :EIG00066: 2.1494675 2.1494675 2.2017707 2.2017707 2.2017707 :EIG00071: 2.3173134 2.3173134 2.3173134 2.4747211 2.4747211 :EIG00076: 2.4747211 2.5104781 2.5104781 2.5434751 2.5434752 :EIG00081: 2.5434752 2.7228862 2.7228862 2.7228862 2.7760580 :EIG00086: 2.8890275 2.8890275 2.8890275 2.9036538 2.9312335 :EIG00091: 2.9312335 2.9312335 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627372 2.00000000 :BAN00028: 28 0.570519 0.627372 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691172 2.00000000 :BAN00032: 32 0.653546 0.723046 2.00000000 :BAN00033: 33 0.672045 0.723046 2.00000000 :BAN00034: 34 0.672045 0.731808 2.00000000 :BAN00035: 35 0.694173 0.739282 2.00000000 :BAN00036: 36 0.694173 0.742094 2.00000000 :BAN00037: 37 0.749527 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774516 0.889189 0.00000000 :BAN00040: 40 0.774516 0.974904 0.00000000 :BAN00041: 41 0.900613 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4103 2.5783 2.1870 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.240906 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1572 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290870 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218783012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.992 0.000 0.000 -91.992 :1S 001: 1S -513.043595747 Ry :2S 001: 2S -58.975642631 Ry :2PP001: 2P* -50.677211902 Ry :2P 001: 2P -49.759840846 Ry :3S 001: 3S -5.637733191 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.646 0.000 0.000 169.646 :1S 002: 1S -130.050194004 Ry :2S 002: 2S -9.058028217 Ry :2PP002: 2P* -5.859083991 Ry :2P 002: 2P -5.811594627 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245942 0.000000 14883.063036 14889.308978 :RTO002: 2 7.331572 0.000000 1886.294453 1893.626025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000994 :DIS : CHARGE DISTANCE ( 0.0003225 for atom 1 spin 1) 0.0002110 :BIG check (qbig,qrms,qtot) 0.107D-03 0.169D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60438 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000449 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.7453 Expected 0.0065 Next 0.0227 All 2.0626 :INFO : Bounds 0.285D-01 0.200D+00 0.441D+01 0.285D-01 :DIRM : MEMORY 8/8 RESCALE 3.539 RED 1.745 PRED 0.006 NEXT 0.023 :INFO : DMIXM and Projections 0.285D-01 0.227D-01 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.163D-04 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.475D-04 |PRATT|= 0.105D-03 ANGLE= 108.4 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.000 0.000 0.000 13.000 partial forces :FOR002: 2.ATOM 6.212 0.000 0.000 -6.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.586 -3.586 -3.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.505553099 7.505553099 7.505553099 partial forces :FGL002: 2.ATOM -3.586499681 -3.586499681 -3.586499681 partial forces ------- FeSi.scf0 -------- --------- :ITE428:428. 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 = 0.64175E+00 :EFG001: EFG = 2.41813 *10**21 V / m**2 V20 TOT/SRF= 2.09416 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20906 0.00000 0.00000 -1.20906 0.00000 0.00000 0.00000 -1.20906 0.00000 0.00000 -1.20906 0.00000 0.00000 0.00000 2.41813 0.00000 0.00000 2.41813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.985 0.000 0.000 104.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.864 0.000 0.000 -175.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592095E-03 :DEN : DENSITY INTEGRALS = -5375.869384 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558090 -3.1558090 -3.1558090 -3.1517932 -3.1428585 :EIG00006: -3.1428585 -3.1428585 -3.1391754 -3.1391754 -3.1378047 :EIG00011: -3.1378047 -3.1378047 -0.1816679 0.2045843 0.2045843 :EIG00016: 0.2045843 0.4034035 0.4034035 0.4034035 0.5110057 :EIG00021: 0.5110057 0.5110057 0.5391150 0.5584507 0.5584507 :EIG00026: 0.5749480 0.5749480 0.5749480 0.6184096 0.6184096 :EIG00031: 0.6184096 0.7230455 0.7230455 0.7230455 0.7331112 :EIG00036: 0.7331112 0.7880792 0.7880792 0.7880792 0.9749034 :EIG00041: 0.9749034 0.9749034 1.0163312 1.0163312 1.0606086 :EIG00046: 1.0606086 1.0606086 1.1733831 1.2534733 1.2534733 :EIG00051: 1.2534733 1.3936066 1.3936066 1.3936066 1.4908187 :EIG00056: 1.5382596 1.5427939 1.5427939 1.5427939 1.8746209 :EIG00061: 1.8746209 2.0496392 2.0496392 2.0496392 2.1081882 :EIG00066: 2.1494671 2.1494671 2.2017703 2.2017703 2.2017703 :EIG00071: 2.3173133 2.3173133 2.3173133 2.4747211 2.4747211 :EIG00076: 2.4747211 2.5104778 2.5104778 2.5434752 2.5434752 :EIG00081: 2.5434752 2.7228861 2.7228861 2.7228861 2.7760580 :EIG00086: 2.8890274 2.8890274 2.8890274 2.9036534 2.9312331 :EIG00091: 2.9312331 2.9312331 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568904 0.601082 2.00000000 :BAN00027: 27 0.570519 0.627371 2.00000000 :BAN00028: 28 0.570519 0.627371 2.00000000 :BAN00029: 29 0.601863 0.688614 2.00000000 :BAN00030: 30 0.615161 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691171 2.00000000 :BAN00032: 32 0.653546 0.723046 2.00000000 :BAN00033: 33 0.672044 0.723046 2.00000000 :BAN00034: 34 0.672044 0.731808 2.00000000 :BAN00035: 35 0.694172 0.739282 2.00000000 :BAN00036: 36 0.694172 0.742093 2.00000000 :BAN00037: 37 0.749526 0.790214 0.00000000 :BAN00038: 38 0.753368 0.790214 0.00000000 :BAN00039: 39 0.774515 0.889189 0.00000000 :BAN00040: 40 0.774515 0.974903 0.00000000 :BAN00041: 41 0.900612 1.176688 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4103 2.5783 2.1870 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.240613 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1572 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290861 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218814432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.989 0.000 0.000 -91.989 :1S 001: 1S -513.043602337 Ry :2S 001: 2S -58.975646845 Ry :2PP001: 2P* -50.677216456 Ry :2P 001: 2P -49.759845368 Ry :3S 001: 3S -5.637734058 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.651 0.000 0.000 169.651 :1S 002: 1S -130.050196522 Ry :2S 002: 2S -9.058029915 Ry :2PP002: 2P* -5.859085745 Ry :2P 002: 2P -5.811596378 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245935 0.000000 14883.063104 14889.309040 :RTO002: 2 7.331576 0.000000 1886.294461 1893.626037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DIS : CHARGE DISTANCE ( 0.0003265 for atom 1 spin 1) 0.0002120 :BIG check (qbig,qrms,qtot) 0.109D-03 0.170D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60439 DISTAN 0.0000373 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000456 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0111 Expected 0.0227 Next 0.0154 All 1.0149 :INFO : Bounds 0.281D-01 0.200D+00 0.651D+01 0.281D-01 :DIRM : MEMORY 8/8 RESCALE 3.747 RED 1.011 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.281D-01 0.154D-01 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.172D-04 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.959D-04 |PRATT|= 0.106D-03 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.996 0.000 0.000 12.996 partial forces :FOR002: 2.ATOM 6.213 0.000 0.000 -6.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.503 7.503 7.503 partial forces :FCA002: 2.ATOM -3.587 -3.587 -3.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.503243698 7.503243698 7.503243698 partial forces :FGL002: 2.ATOM -3.587077031 -3.587077031 -3.587077031 partial forces ------- FeSi.scf0 -------- --------- :ITE429:429. 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 = 0.64175E+00 :EFG001: EFG = 2.41738 *10**21 V / m**2 V20 TOT/SRF= 2.09351 0.10623 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20869 0.00000 0.00000 -1.20869 0.00000 0.00000 0.00000 -1.20869 0.00000 0.00000 -1.20869 0.00000 0.00000 0.00000 2.41738 0.00000 0.00000 2.41738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12962 *10**21 V / m**2 V20 TOT/SRF= -2.71033 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56481 0.00000 0.00000 1.56481 0.00000 0.00000 0.00000 1.56481 0.00000 0.00000 1.56481 0.00000 0.00000 0.00000 -3.12962 0.00000 0.00000 -3.12962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 104.996 0.000 0.000 104.996 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.857 0.000 0.000 -175.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592072E-03 :DEN : DENSITY INTEGRALS = -5375.869847 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1558049 -3.1558049 -3.1558049 -3.1517890 -3.1428578 :EIG00006: -3.1428578 -3.1428578 -3.1391746 -3.1391746 -3.1378040 :EIG00011: -3.1378040 -3.1378040 -0.1816676 0.2045848 0.2045848 :EIG00016: 0.2045848 0.4034037 0.4034037 0.4034037 0.5110071 :EIG00021: 0.5110071 0.5110071 0.5391169 0.5584518 0.5584518 :EIG00026: 0.5749483 0.5749483 0.5749483 0.6184098 0.6184098 :EIG00031: 0.6184098 0.7230468 0.7230468 0.7230468 0.7331114 :EIG00036: 0.7331114 0.7880813 0.7880813 0.7880813 0.9749052 :EIG00041: 0.9749052 0.9749052 1.0163323 1.0163323 1.0606089 :EIG00046: 1.0606089 1.0606089 1.1733836 1.2534735 1.2534735 :EIG00051: 1.2534735 1.3936069 1.3936069 1.3936069 1.4908197 :EIG00056: 1.5382599 1.5427944 1.5427944 1.5427944 1.8746210 :EIG00061: 1.8746210 2.0496398 2.0496398 2.0496398 2.1081891 :EIG00066: 2.1494675 2.1494675 2.2017709 2.2017709 2.2017709 :EIG00071: 2.3173135 2.3173135 2.3173135 2.4747212 2.4747212 :EIG00076: 2.4747212 2.5104781 2.5104781 2.5434752 2.5434752 :EIG00081: 2.5434752 2.7228863 2.7228863 2.7228863 2.7760580 :EIG00086: 2.8890278 2.8890278 2.8890278 2.9036541 2.9312337 :EIG00091: 2.9312337 2.9312337 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568905 0.601083 2.00000000 :BAN00027: 27 0.570520 0.627373 2.00000000 :BAN00028: 28 0.570520 0.627373 2.00000000 :BAN00029: 29 0.601864 0.688614 2.00000000 :BAN00030: 30 0.615162 0.688614 2.00000000 :BAN00031: 31 0.618410 0.691172 2.00000000 :BAN00032: 32 0.653548 0.723047 2.00000000 :BAN00033: 33 0.672045 0.723047 2.00000000 :BAN00034: 34 0.672045 0.731808 2.00000000 :BAN00035: 35 0.694175 0.739283 2.00000000 :BAN00036: 36 0.694175 0.742094 2.00000000 :BAN00037: 37 0.749528 0.790215 0.00000000 :BAN00038: 38 0.753369 0.790215 0.00000000 :BAN00039: 39 0.774517 0.889190 0.00000000 :BAN00040: 40 0.774517 0.974905 0.00000000 :BAN00041: 41 0.900613 1.176689 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74209 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4103 2.5784 2.1870 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.241289 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290874 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218732402 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 91.996 0.000 0.000 -91.996 :1S 001: 1S -513.043592810 Ry :2S 001: 2S -58.975640284 Ry :2PP001: 2P* -50.677209467 Ry :2P 001: 2P -49.759838418 Ry :3S 001: 3S -5.637732030 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.647 0.000 0.000 169.647 :1S 002: 1S -130.050194094 Ry :2S 002: 2S -9.058028392 Ry :2PP002: 2P* -5.859084155 Ry :2P 002: 2P -5.811594791 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245943 0.000000 14883.062998 14889.308942 :RTO002: 2 7.331577 0.000000 1886.294450 1893.626027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000968 :DIS : CHARGE DISTANCE ( 0.0003173 for atom 1 spin 1) 0.0002070 :BIG check (qbig,qrms,qtot) 0.106D-03 0.166D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60440 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000439 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9672 Expected 0.0154 Next 0.2066 All 0.9632 :INFO : Bounds 0.291D-01 0.200D+00 0.484D+00 0.291D-01 :DIRM : MEMORY 8/8 RESCALE 3.984 RED 0.967 PRED 0.015 NEXT 0.207 :INFO : DMIXM and Projections 0.291D-01 0.207D+00 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.184D-04 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.106D-03 ANGLE= 68.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.000 0.000 0.000 13.000 partial forces :FOR002: 2.ATOM 6.210 0.000 0.000 -6.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.506 7.506 7.506 partial forces :FCA002: 2.ATOM -3.585 -3.585 -3.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.505553099 7.505553099 7.505553099 partial forces :FGL002: 2.ATOM -3.585344980 -3.585344980 -3.585344980 partial forces ------- FeSi.scf0 -------- --------- :ITE430:430. 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 = 0.64175E+00 :EFG001: EFG = 2.40975 *10**21 V / m**2 V20 TOT/SRF= 2.08690 0.10618 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20487 0.00000 0.00000 -1.20487 0.00000 0.00000 0.00000 -1.20487 0.00000 0.00000 -1.20487 0.00000 0.00000 0.00000 2.40975 0.00000 0.00000 2.40975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12885 *10**21 V / m**2 V20 TOT/SRF= -2.70966 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56442 0.00000 0.00000 1.56442 0.00000 0.00000 0.00000 1.56442 0.00000 0.00000 1.56442 0.00000 0.00000 0.00000 -3.12885 0.00000 0.00000 -3.12885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.069 0.000 0.000 105.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.788 0.000 0.000 -175.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591810E-03 :DEN : DENSITY INTEGRALS = -5375.871937 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557643 -3.1557643 -3.1557643 -3.1517479 -3.1428559 :EIG00006: -3.1428559 -3.1428559 -3.1391727 -3.1391727 -3.1378016 :EIG00011: -3.1378016 -3.1378016 -0.1816658 0.2045873 0.2045873 :EIG00016: 0.2045873 0.4034060 0.4034060 0.4034060 0.5110212 :EIG00021: 0.5110212 0.5110212 0.5391371 0.5584621 0.5584621 :EIG00026: 0.5749509 0.5749509 0.5749509 0.6184106 0.6184106 :EIG00031: 0.6184106 0.7230578 0.7230578 0.7230578 0.7331102 :EIG00036: 0.7331102 0.7881004 0.7881004 0.7881004 0.9749198 :EIG00041: 0.9749198 0.9749198 1.0163401 1.0163401 1.0606091 :EIG00046: 1.0606091 1.0606091 1.1733885 1.2534756 1.2534756 :EIG00051: 1.2534756 1.3936077 1.3936077 1.3936077 1.4908283 :EIG00056: 1.5382626 1.5427960 1.5427960 1.5427960 1.8746206 :EIG00061: 1.8746206 2.0496432 2.0496432 2.0496432 2.1081981 :EIG00066: 2.1494691 2.1494691 2.2017740 2.2017740 2.2017740 :EIG00071: 2.3173141 2.3173141 2.3173141 2.4747214 2.4747214 :EIG00076: 2.4747214 2.5104785 2.5104785 2.5434750 2.5434750 :EIG00081: 2.5434750 2.7228866 2.7228866 2.7228866 2.7760567 :EIG00086: 2.8890315 2.8890315 2.8890315 2.9036604 2.9312376 :EIG00091: 2.9312376 2.9312376 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568912 0.601087 2.00000000 :BAN00027: 27 0.570527 0.627386 2.00000000 :BAN00028: 28 0.570527 0.627386 2.00000000 :BAN00029: 29 0.601868 0.688613 2.00000000 :BAN00030: 30 0.615167 0.688613 2.00000000 :BAN00031: 31 0.618411 0.691184 2.00000000 :BAN00032: 32 0.653564 0.723058 2.00000000 :BAN00033: 33 0.672057 0.723058 2.00000000 :BAN00034: 34 0.672057 0.731807 2.00000000 :BAN00035: 35 0.694196 0.739291 2.00000000 :BAN00036: 36 0.694196 0.742108 2.00000000 :BAN00037: 37 0.749543 0.790230 0.00000000 :BAN00038: 38 0.753385 0.790230 0.00000000 :BAN00039: 39 0.774528 0.889200 0.00000000 :BAN00040: 40 0.774528 0.974920 0.00000000 :BAN00041: 41 0.900621 1.176693 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4103 2.5784 2.1869 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.248965 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290949 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218052592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.062 0.000 0.000 -92.062 :1S 001: 1S -513.043563033 Ry :2S 001: 2S -58.975612411 Ry :2PP001: 2P* -50.677181166 Ry :2P 001: 2P -49.759810158 Ry :3S 001: 3S -5.637716284 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.614 0.000 0.000 169.614 :1S 002: 1S -130.050186889 Ry :2S 002: 2S -9.058025717 Ry :2PP002: 2P* -5.859081108 Ry :2P 002: 2P -5.811591760 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245968 0.000000 14883.062557 14889.308525 :RTO002: 2 7.331625 0.000000 1886.294403 1893.626028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0002443 for atom 1 spin 1) 0.0001559 :BIG check (qbig,qrms,qtot) 0.814D-04 0.127D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60465 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000314 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.7513 Expected 0.2066 Next 0.2238 All 0.7175 :INFO : Bounds 0.406D-01 0.200D+00 0.447D+00 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.751 PRED 0.207 NEXT 0.224 :INFO : DMIXM and Projections 0.406D-01 0.224D+00 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.206D-04 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.106D-03 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.007 0.000 0.000 13.007 partial forces :FOR002: 2.ATOM 6.174 0.000 0.000 -6.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.510 7.510 7.510 partial forces :FCA002: 2.ATOM -3.565 -3.565 -3.565 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.509594551 7.509594551 7.509594551 partial forces :FGL002: 2.ATOM -3.564560372 -3.564560372 -3.564560372 partial forces ------- FeSi.scf0 -------- --------- :ITE431:431. 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 = 0.64175E+00 :EFG001: EFG = 2.40757 *10**21 V / m**2 V20 TOT/SRF= 2.08502 0.10617 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20379 0.00000 0.00000 -1.20379 0.00000 0.00000 0.00000 -1.20379 0.00000 0.00000 -1.20379 0.00000 0.00000 0.00000 2.40757 0.00000 0.00000 2.40757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12881 *10**21 V / m**2 V20 TOT/SRF= -2.70963 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56441 0.00000 0.00000 1.56441 0.00000 0.00000 0.00000 1.56441 0.00000 0.00000 1.56441 0.00000 0.00000 0.00000 -3.12881 0.00000 0.00000 -3.12881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.078 0.000 0.000 105.078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.756 0.000 0.000 -175.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591741E-03 :DEN : DENSITY INTEGRALS = -5375.871730 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557585 -3.1557585 -3.1557585 -3.1517420 -3.1428591 :EIG00006: -3.1428591 -3.1428591 -3.1391759 -3.1391759 -3.1378047 :EIG00011: -3.1378047 -3.1378047 -0.1816656 0.2045876 0.2045876 :EIG00016: 0.2045876 0.4034059 0.4034059 0.4034059 0.5110230 :EIG00021: 0.5110230 0.5110230 0.5391396 0.5584629 0.5584629 :EIG00026: 0.5749494 0.5749494 0.5749494 0.6184091 0.6184091 :EIG00031: 0.6184091 0.7230578 0.7230578 0.7230578 0.7331070 :EIG00036: 0.7331070 0.7881022 0.7881022 0.7881022 0.9749217 :EIG00041: 0.9749217 0.9749217 1.0163404 1.0163404 1.0606075 :EIG00046: 1.0606075 1.0606075 1.1733886 1.2534751 1.2534751 :EIG00051: 1.2534751 1.3936077 1.3936077 1.3936077 1.4908295 :EIG00056: 1.5382627 1.5427957 1.5427957 1.5427957 1.8746203 :EIG00061: 1.8746203 2.0496435 2.0496435 2.0496435 2.1081996 :EIG00066: 2.1494694 2.1494694 2.2017746 2.2017746 2.2017746 :EIG00071: 2.3173137 2.3173137 2.3173137 2.4747211 2.4747211 :EIG00076: 2.4747211 2.5104786 2.5104786 2.5434744 2.5434744 :EIG00081: 2.5434744 2.7228861 2.7228861 2.7228861 2.7760560 :EIG00086: 2.8890316 2.8890316 2.8890316 2.9036615 2.9312381 :EIG00091: 2.9312381 2.9312381 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568912 0.601086 2.00000000 :BAN00027: 27 0.570526 0.627386 2.00000000 :BAN00028: 28 0.570526 0.627386 2.00000000 :BAN00029: 29 0.601867 0.688610 2.00000000 :BAN00030: 30 0.615167 0.688610 2.00000000 :BAN00031: 31 0.618409 0.691184 2.00000000 :BAN00032: 32 0.653565 0.723058 2.00000000 :BAN00033: 33 0.672057 0.723058 2.00000000 :BAN00034: 34 0.672057 0.731804 2.00000000 :BAN00035: 35 0.694198 0.739290 2.00000000 :BAN00036: 36 0.694198 0.742109 2.00000000 :BAN00037: 37 0.749544 0.790231 0.00000000 :BAN00038: 38 0.753386 0.790231 0.00000000 :BAN00039: 39 0.774528 0.889200 0.00000000 :BAN00040: 40 0.774528 0.974922 0.00000000 :BAN00041: 41 0.900621 1.176694 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4103 2.5785 2.1869 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.250769 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.290981 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218060180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.068 0.000 0.000 -92.068 :1S 001: 1S -513.043574179 Ry :2S 001: 2S -58.975617712 Ry :2PP001: 2P* -50.677187238 Ry :2P 001: 2P -49.759816161 Ry :3S 001: 3S -5.637716460 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.589 0.000 0.000 169.589 :1S 002: 1S -130.050184020 Ry :2S 002: 2S -9.058024128 Ry :2PP002: 2P* -5.859079431 Ry :2P 002: 2P -5.811590087 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245967 0.000000 14883.062651 14889.308618 :RTO002: 2 7.331622 0.000000 1886.294402 1893.626023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0002403 for atom 1 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.801D-04 0.125D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60467 DISTAN 0.0000279 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000310 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9833 Expected 0.2238 Next 0.1420 All 0.9877 :INFO : Bounds 0.411D-01 0.200D+00 0.704D+00 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 4.167 RED 0.983 PRED 0.224 NEXT 0.142 :INFO : DMIXM and Projections 0.411D-01 0.142D+00 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.209D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.106D-03 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.010 0.000 0.000 13.010 partial forces :FOR002: 2.ATOM 6.167 0.000 0.000 -6.167 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.511 7.511 7.511 partial forces :FCA002: 2.ATOM -3.561 -3.561 -3.561 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.511326601 7.511326601 7.511326601 partial forces :FGL002: 2.ATOM -3.560518920 -3.560518920 -3.560518920 partial forces ------- FeSi.scf0 -------- --------- :ITE432:432. 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 = 0.64175E+00 :EFG001: EFG = 2.40424 *10**21 V / m**2 V20 TOT/SRF= 2.08213 0.10615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20212 0.00000 0.00000 -1.20212 0.00000 0.00000 0.00000 -1.20212 0.00000 0.00000 -1.20212 0.00000 0.00000 0.00000 2.40424 0.00000 0.00000 2.40424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12888 *10**21 V / m**2 V20 TOT/SRF= -2.70969 0.05512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56444 0.00000 0.00000 1.56444 0.00000 0.00000 0.00000 1.56444 0.00000 0.00000 1.56444 0.00000 0.00000 0.00000 -3.12888 0.00000 0.00000 -3.12888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.084 0.000 0.000 105.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.706 0.000 0.000 -175.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591641E-03 :DEN : DENSITY INTEGRALS = -5375.870922 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557528 -3.1557528 -3.1557528 -3.1517362 -3.1428660 :EIG00006: -3.1428660 -3.1428660 -3.1391828 -3.1391828 -3.1378116 :EIG00011: -3.1378116 -3.1378116 -0.1816654 0.2045876 0.2045876 :EIG00016: 0.2045876 0.4034052 0.4034052 0.4034052 0.5110244 :EIG00021: 0.5110244 0.5110244 0.5391417 0.5584631 0.5584631 :EIG00026: 0.5749458 0.5749458 0.5749458 0.6184057 0.6184057 :EIG00031: 0.6184057 0.7230560 0.7230560 0.7230560 0.7331006 :EIG00036: 0.7331006 0.7881030 0.7881030 0.7881030 0.9749231 :EIG00041: 0.9749231 0.9749231 1.0163396 1.0163396 1.0606040 :EIG00046: 1.0606040 1.0606040 1.1733880 1.2534737 1.2534737 :EIG00051: 1.2534737 1.3936076 1.3936076 1.3936076 1.4908306 :EIG00056: 1.5382623 1.5427947 1.5427947 1.5427947 1.8746196 :EIG00061: 1.8746196 2.0496436 2.0496436 2.0496436 2.1082010 :EIG00066: 2.1494696 2.1494696 2.2017750 2.2017750 2.2017750 :EIG00071: 2.3173129 2.3173129 2.3173129 2.4747203 2.4747203 :EIG00076: 2.4747203 2.5104786 2.5104786 2.5434732 2.5434732 :EIG00081: 2.5434732 2.7228850 2.7228850 2.7228850 2.7760548 :EIG00086: 2.8890311 2.8890311 2.8890311 2.9036625 2.9312383 :EIG00091: 2.9312383 2.9312383 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568910 0.601084 2.00000000 :BAN00027: 27 0.570524 0.627386 2.00000000 :BAN00028: 28 0.570524 0.627386 2.00000000 :BAN00029: 29 0.601865 0.688604 2.00000000 :BAN00030: 30 0.615166 0.688604 2.00000000 :BAN00031: 31 0.618406 0.691183 2.00000000 :BAN00032: 32 0.653566 0.723056 2.00000000 :BAN00033: 33 0.672056 0.723056 2.00000000 :BAN00034: 34 0.672056 0.731798 2.00000000 :BAN00035: 35 0.694200 0.739287 2.00000000 :BAN00036: 36 0.694200 0.742108 2.00000000 :BAN00037: 37 0.749543 0.790231 0.00000000 :BAN00038: 38 0.753385 0.790231 0.00000000 :BAN00039: 39 0.774526 0.889198 0.00000000 :BAN00040: 40 0.774526 0.974923 0.00000000 :BAN00041: 41 0.900618 1.176694 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4103 2.5785 2.1868 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2259 0.4655 0.3728 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.253319 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4320 0.1568 0.5687 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291028 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.218183063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8413911719 = 26.2249170412 sum_i Sigma_oo(i)*n(i)/2= 81.3622145636 *n/2= 81.4588513561 :EORB -1.06351377138 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.071 0.000 0.000 -92.071 :1S 001: 1S -513.043602314 Ry :2S 001: 2S -58.975633456 Ry :2PP001: 2P* -50.677204653 Ry :2P 001: 2P -49.759833426 Ry :3S 001: 3S -5.637719323 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.547 0.000 0.000 169.547 :1S 002: 1S -130.050180541 Ry :2S 002: 2S -9.058021981 Ry :2PP002: 2P* -5.859077206 Ry :2P 002: 2P -5.811587867 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245961 0.000000 14883.062922 14889.308882 :RTO002: 2 7.331610 0.000000 1886.294412 1893.626022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000747 :DIS : CHARGE DISTANCE ( 0.0002445 for atom 1 spin 1) 0.0001596 :BIG check (qbig,qrms,qtot) 0.815D-04 0.128D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60467 DISTAN 0.0000274 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000322 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0107 Expected 0.1420 Next 0.1151 All 1.0364 :INFO : Bounds 0.397D-01 0.200D+00 0.868D+00 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 1.011 PRED 0.142 NEXT 0.115 :INFO : DMIXM and Projections 0.397D-01 0.115D+00 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.203D-04 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.485D-04 |PRATT|= 0.106D-03 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.013 0.000 0.000 13.013 partial forces :FOR002: 2.ATOM 6.159 0.000 0.000 -6.159 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.513 7.513 7.513 partial forces :FCA002: 2.ATOM -3.556 -3.556 -3.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.513058652 7.513058652 7.513058652 partial forces :FGL002: 2.ATOM -3.555900118 -3.555900118 -3.555900118 partial forces ------- FeSi.scf0 -------- --------- :ITE433:433. 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 = 0.64175E+00 :EFG001: EFG = 2.40406 *10**21 V / m**2 V20 TOT/SRF= 2.08197 0.10615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20203 0.00000 0.00000 -1.20203 0.00000 0.00000 0.00000 -1.20203 0.00000 0.00000 -1.20203 0.00000 0.00000 0.00000 2.40406 0.00000 0.00000 2.40406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12894 *10**21 V / m**2 V20 TOT/SRF= -2.70974 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56447 0.00000 0.00000 1.56447 0.00000 0.00000 0.00000 1.56447 0.00000 0.00000 1.56447 0.00000 0.00000 0.00000 -3.12894 0.00000 0.00000 -3.12894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.080 0.000 0.000 105.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.723 0.000 0.000 -175.723 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591640E-03 :DEN : DENSITY INTEGRALS = -5375.870924 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557519 -3.1557519 -3.1557519 -3.1517352 -3.1428658 :EIG00006: -3.1428658 -3.1428658 -3.1391826 -3.1391826 -3.1378113 :EIG00011: -3.1378113 -3.1378113 -0.1816656 0.2045874 0.2045874 :EIG00016: 0.2045874 0.4034054 0.4034054 0.4034054 0.5110244 :EIG00021: 0.5110244 0.5110244 0.5391422 0.5584633 0.5584633 :EIG00026: 0.5749461 0.5749461 0.5749461 0.6184057 0.6184057 :EIG00031: 0.6184057 0.7230565 0.7230565 0.7230565 0.7331008 :EIG00036: 0.7331008 0.7881034 0.7881034 0.7881034 0.9749230 :EIG00041: 0.9749230 0.9749230 1.0163396 1.0163396 1.0606040 :EIG00046: 1.0606040 1.0606040 1.1733882 1.2534741 1.2534741 :EIG00051: 1.2534741 1.3936075 1.3936075 1.3936075 1.4908306 :EIG00056: 1.5382624 1.5427944 1.5427944 1.5427944 1.8746194 :EIG00061: 1.8746194 2.0496433 2.0496433 2.0496433 2.1082008 :EIG00066: 2.1494694 2.1494694 2.2017747 2.2017747 2.2017747 :EIG00071: 2.3173129 2.3173129 2.3173129 2.4747204 2.4747204 :EIG00076: 2.4747204 2.5104783 2.5104783 2.5434733 2.5434733 :EIG00081: 2.5434733 2.7228850 2.7228850 2.7228850 2.7760549 :EIG00086: 2.8890311 2.8890311 2.8890311 2.9036625 2.9312381 :EIG00091: 2.9312381 2.9312381 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568910 0.601084 2.00000000 :BAN00027: 27 0.570524 0.627386 2.00000000 :BAN00028: 28 0.570524 0.627386 2.00000000 :BAN00029: 29 0.601865 0.688604 2.00000000 :BAN00030: 30 0.615166 0.688604 2.00000000 :BAN00031: 31 0.618406 0.691183 2.00000000 :BAN00032: 32 0.653566 0.723056 2.00000000 :BAN00033: 33 0.672056 0.723056 2.00000000 :BAN00034: 34 0.672056 0.731798 2.00000000 :BAN00035: 35 0.694200 0.739288 2.00000000 :BAN00036: 36 0.694200 0.742108 2.00000000 :BAN00037: 37 0.749544 0.790231 0.00000000 :BAN00038: 38 0.753385 0.790231 0.00000000 :BAN00039: 39 0.774527 0.889199 0.00000000 :BAN00040: 40 0.774527 0.974923 0.00000000 :BAN00041: 41 0.900618 1.176694 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4100 2.5793 2.1864 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1757 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.286308 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290457 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217972343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.073 0.000 0.000 -92.073 :1S 001: 1S -513.043599470 Ry :2S 001: 2S -58.975632202 Ry :2PP001: 2P* -50.677203201 Ry :2P 001: 2P -49.759831992 Ry :3S 001: 3S -5.637718846 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.561 0.000 0.000 169.561 :1S 002: 1S -130.050184088 Ry :2S 002: 2S -9.058023784 Ry :2PP002: 2P* -5.859079140 Ry :2P 002: 2P -5.811589795 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245829 0.000000 14883.062904 14889.308733 :RTO002: 2 7.331606 0.000000 1886.294426 1893.626032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001075 :DIS : CHARGE DISTANCE ( 0.0003499 for atom 1 spin 1) 0.0002287 :BIG check (qbig,qrms,qtot) 0.117D-03 0.183D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60468 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000511 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.8055 Expected 0.1151 Next 0.0648 All 1.6030 :INFO : Bounds 0.247D-01 0.200D+00 0.154D+01 0.247D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 1.806 PRED 0.115 NEXT 0.065 :INFO : DMIXM and Projections 0.247D-01 0.648D-01 :DIRP : |BROYD|= 0.685D-04 |PRATT|= 0.257D-04 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.216D-03 |PRATT|= 0.106D-03 ANGLE= 69.3 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.007 0.000 0.000 13.007 partial forces :FOR002: 2.ATOM 6.162 0.000 0.000 -6.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.510 7.510 7.510 partial forces :FCA002: 2.ATOM -3.558 -3.558 -3.558 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.509594551 7.509594551 7.509594551 partial forces :FGL002: 2.ATOM -3.557632169 -3.557632169 -3.557632169 partial forces ------- FeSi.scf0 -------- --------- :ITE434:434. 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 = 0.64175E+00 :EFG001: EFG = 2.40720 *10**21 V / m**2 V20 TOT/SRF= 2.08469 0.10617 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20360 0.00000 0.00000 -1.20360 0.00000 0.00000 0.00000 -1.20360 0.00000 0.00000 -1.20360 0.00000 0.00000 0.00000 2.40720 0.00000 0.00000 2.40720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12893 *10**21 V / m**2 V20 TOT/SRF= -2.70974 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56447 0.00000 0.00000 1.56447 0.00000 0.00000 0.00000 1.56447 0.00000 0.00000 1.56447 0.00000 0.00000 0.00000 -3.12893 0.00000 0.00000 -3.12893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.069 0.000 0.000 105.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.752 0.000 0.000 -175.752 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591733E-03 :DEN : DENSITY INTEGRALS = -5375.871067 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557611 -3.1557611 -3.1557611 -3.1517446 -3.1428621 :EIG00006: -3.1428621 -3.1428621 -3.1391789 -3.1391789 -3.1378077 :EIG00011: -3.1378077 -3.1378077 -0.1816658 0.2045872 0.2045872 :EIG00016: 0.2045872 0.4034054 0.4034054 0.4034054 0.5110218 :EIG00021: 0.5110218 0.5110218 0.5391382 0.5584618 0.5584618 :EIG00026: 0.5749478 0.5749478 0.5749478 0.6184077 0.6184077 :EIG00031: 0.6184077 0.7230559 0.7230559 0.7230559 0.7331047 :EIG00036: 0.7331047 0.7881003 0.7881003 0.7881003 0.9749203 :EIG00041: 0.9749203 0.9749203 1.0163390 1.0163390 1.0606060 :EIG00046: 1.0606060 1.0606060 1.1733878 1.2534745 1.2534745 :EIG00051: 1.2534745 1.3936075 1.3936075 1.3936075 1.4908288 :EIG00056: 1.5382623 1.5427950 1.5427950 1.5427950 1.8746200 :EIG00061: 1.8746200 2.0496430 2.0496430 2.0496430 2.1081990 :EIG00066: 2.1494692 2.1494692 2.2017742 2.2017742 2.2017742 :EIG00071: 2.3173133 2.3173134 2.3173134 2.4747208 2.4747208 :EIG00076: 2.4747208 2.5104784 2.5104784 2.5434740 2.5434740 :EIG00081: 2.5434740 2.7228856 2.7228856 2.7228856 2.7760558 :EIG00086: 2.8890310 2.8890310 2.8890310 2.9036611 2.9312376 :EIG00091: 2.9312376 2.9312376 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568910 0.601085 2.00000000 :BAN00027: 27 0.570525 0.627385 2.00000000 :BAN00028: 28 0.570525 0.627385 2.00000000 :BAN00029: 29 0.601866 0.688608 2.00000000 :BAN00030: 30 0.615166 0.688608 2.00000000 :BAN00031: 31 0.618408 0.691182 2.00000000 :BAN00032: 32 0.653564 0.723056 2.00000000 :BAN00033: 33 0.672056 0.723056 2.00000000 :BAN00034: 34 0.672056 0.731802 2.00000000 :BAN00035: 35 0.694197 0.739288 2.00000000 :BAN00036: 36 0.694197 0.742107 2.00000000 :BAN00037: 37 0.749542 0.790229 0.00000000 :BAN00038: 38 0.753383 0.790229 0.00000000 :BAN00039: 39 0.774526 0.889198 0.00000000 :BAN00040: 40 0.774526 0.974920 0.00000000 :BAN00041: 41 0.900619 1.176693 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4100 2.5793 2.1864 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1757 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.283703 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290421 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217997597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.061 0.000 0.000 -92.061 :1S 001: 1S -513.043590173 Ry :2S 001: 2S -58.975628206 Ry :2PP001: 2P* -50.677198505 Ry :2P 001: 2P -49.759827358 Ry :3S 001: 3S -5.637719505 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.582 0.000 0.000 169.582 :1S 002: 1S -130.050185466 Ry :2S 002: 2S -9.058024751 Ry :2PP002: 2P* -5.859080126 Ry :2P 002: 2P -5.811590780 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245830 0.000000 14883.062820 14889.308650 :RTO002: 2 7.331604 0.000000 1886.294418 1893.626023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001076 :DIS : CHARGE DISTANCE ( 0.0003579 for atom 1 spin 1) 0.0002328 :BIG check (qbig,qrms,qtot) 0.119D-03 0.187D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60465 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000502 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9628 Expected 0.0648 Next 0.0420 All 0.9804 :INFO : Bounds 0.252D-01 0.200D+00 0.238D+01 0.252D-01 :DIRM : MEMORY 8/8 RESCALE 4.424 RED 0.963 PRED 0.065 NEXT 0.042 :INFO : DMIXM and Projections 0.252D-01 0.420D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.252D-04 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.106D-03 ANGLE= 105.3 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6851230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.008 0.000 0.000 13.008 partial forces :FOR002: 2.ATOM 6.170 0.000 0.000 -6.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.510 7.510 7.510 partial forces :FCA002: 2.ATOM -3.562 -3.562 -3.562 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.510171901 7.510171901 7.510171901 partial forces :FGL002: 2.ATOM -3.562250971 -3.562250971 -3.562250971 partial forces ------- FeSi.scf0 -------- --------- :ITE435:435. 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 = 0.64175E+00 :EFG001: EFG = 2.40260 *10**21 V / m**2 V20 TOT/SRF= 2.08071 0.10615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20130 0.00000 0.00000 -1.20130 0.00000 0.00000 0.00000 -1.20130 0.00000 0.00000 -1.20130 0.00000 0.00000 0.00000 2.40260 0.00000 0.00000 2.40260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12916 *10**21 V / m**2 V20 TOT/SRF= -2.70993 0.05511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56458 0.00000 0.00000 1.56458 0.00000 0.00000 0.00000 1.56458 0.00000 0.00000 1.56458 0.00000 0.00000 0.00000 -3.12916 0.00000 0.00000 -3.12916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.083 0.000 0.000 105.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.764 0.000 0.000 -175.764 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591620E-03 :DEN : DENSITY INTEGRALS = -5375.871384 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14033 0.96501 -0.82469 v5,v5c,v5x 0.14033 0.96501 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1557453 -3.1557453 -3.1557453 -3.1517286 -3.1428649 :EIG00006: -3.1428649 -3.1428649 -3.1391818 -3.1391818 -3.1378104 :EIG00011: -3.1378104 -3.1378104 -0.1816660 0.2045871 0.2045871 :EIG00016: 0.2045871 0.4034060 0.4034060 0.4034060 0.5110257 :EIG00021: 0.5110257 0.5110257 0.5391452 0.5584648 0.5584648 :EIG00026: 0.5749469 0.5749469 0.5749469 0.6184056 0.6184056 :EIG00031: 0.6184056 0.7230586 0.7230586 0.7230586 0.7331011 :EIG00036: 0.7331011 0.7881064 0.7881064 0.7881064 0.9749244 :EIG00041: 0.9749244 0.9749244 1.0163405 1.0163405 1.0606039 :EIG00046: 1.0606039 1.0606039 1.1733891 1.2534749 1.2534749 :EIG00051: 1.2534749 1.3936072 1.3936072 1.3936072 1.4908314 :EIG00056: 1.5382624 1.5427939 1.5427939 1.5427939 1.8746188 :EIG00061: 1.8746188 2.0496430 2.0496430 2.0496430 2.1082008 :EIG00066: 2.1494691 2.1494691 2.2017744 2.2017744 2.2017744 :EIG00071: 2.3173129 2.3173129 2.3173129 2.4747203 2.4747203 :EIG00076: 2.4747203 2.5104779 2.5104779 2.5434734 2.5434734 :EIG00081: 2.5434734 2.7228850 2.7228850 2.7228850 2.7760547 :EIG00086: 2.8890312 2.8890312 2.8890312 2.9036628 2.9312378 :EIG00091: 2.9312378 2.9312378 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568911 0.601085 2.00000000 :BAN00027: 27 0.570526 0.627388 2.00000000 :BAN00028: 28 0.570526 0.627388 2.00000000 :BAN00029: 29 0.601866 0.688604 2.00000000 :BAN00030: 30 0.615166 0.688604 2.00000000 :BAN00031: 31 0.618406 0.691185 2.00000000 :BAN00032: 32 0.653569 0.723059 2.00000000 :BAN00033: 33 0.672058 0.723059 2.00000000 :BAN00034: 34 0.672058 0.731798 2.00000000 :BAN00035: 35 0.694203 0.739289 2.00000000 :BAN00036: 36 0.694203 0.742111 2.00000000 :BAN00037: 37 0.749546 0.790233 0.00000000 :BAN00038: 38 0.753388 0.790233 0.00000000 :BAN00039: 39 0.774529 0.889200 0.00000000 :BAN00040: 40 0.774529 0.974924 0.00000000 :BAN00041: 41 0.900620 1.176694 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74211 :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 = 0.81392 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1757 0.0240 2.1532 4.2907 0.0000 1.4100 2.5793 2.1864 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1450 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1757 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.287533 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1476 0.0004 -3.1465 0.0002 -3.1459 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5687 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290445 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217860786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.088 0.000 0.000 -92.088 :1S 001: 1S -513.043581580 Ry :2S 001: 2S -58.975622215 Ry :2PP001: 2P* -50.677192169 Ry :2P 001: 2P -49.759821054 Ry :3S 001: 3S -5.637715923 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.598 0.000 0.000 169.598 :1S 002: 1S -130.050191020 Ry :2S 002: 2S -9.058026773 Ry :2PP002: 2P* -5.859082434 Ry :2P 002: 2P -5.811593075 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245832 0.000000 14883.062781 14889.308613 :RTO002: 2 7.331621 0.000000 1886.294458 1893.626079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6851225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001040 :DIS : CHARGE DISTANCE ( 0.0003361 for atom 1 spin 1) 0.0002200 :BIG check (qbig,qrms,qtot) 0.112D-03 0.176D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60468 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000501 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0308 Expected 0.0420 Next 0.1417 All 1.0016 :INFO : Bounds 0.252D-01 0.200D+00 0.706D+00 0.252D-01 :DIRM : MEMORY 8/8 RESCALE 4.489 RED 1.031 PRED 0.042 NEXT 0.142 :INFO : DMIXM and Projections 0.252D-01 0.142D+00 :DIRP : |BROYD|= 0.573D-03 |PRATT|= 0.271D-04 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.106D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707153 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.995 0.000 0.000 12.995 partial forces :FOR002: 2.ATOM 6.166 0.000 0.000 -6.166 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.503 7.503 7.503 partial forces :FCA002: 2.ATOM -3.560 -3.560 -3.560 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.502666348 7.502666348 7.502666348 partial forces :FGL002: 2.ATOM -3.559941570 -3.559941570 -3.559941570 partial forces ------- FeSi.scf0 -------- --------- :ITE436:436. 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 = 0.64175E+00 :EFG001: EFG = 2.38240 *10**21 V / m**2 V20 TOT/SRF= 2.06322 0.10609 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19120 0.00000 0.00000 -1.19120 0.00000 0.00000 0.00000 -1.19120 0.00000 0.00000 -1.19120 0.00000 0.00000 0.00000 2.38240 0.00000 0.00000 2.38240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.13004 *10**21 V / m**2 V20 TOT/SRF= -2.71069 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56502 0.00000 0.00000 1.56502 0.00000 0.00000 0.00000 1.56502 0.00000 0.00000 1.56502 0.00000 0.00000 0.00000 -3.13004 0.00000 0.00000 -3.13004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.161 0.000 0.000 105.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.804 0.000 0.000 -175.804 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591134E-03 :DEN : DENSITY INTEGRALS = -5375.873289 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556730 -3.1556730 -3.1556730 -3.1516551 -3.1428757 :EIG00006: -3.1428757 -3.1428757 -3.1391926 -3.1391926 -3.1378204 :EIG00011: -3.1378204 -3.1378204 -0.1816665 0.2045876 0.2045876 :EIG00016: 0.2045876 0.4034087 0.4034087 0.4034087 0.5110442 :EIG00021: 0.5110442 0.5110442 0.5391774 0.5584792 0.5584792 :EIG00026: 0.5749438 0.5749438 0.5749438 0.6183972 0.6183972 :EIG00031: 0.6183972 0.7230718 0.7230718 0.7230718 0.7330864 :EIG00036: 0.7330864 0.7881352 0.7881352 0.7881352 0.9749443 :EIG00041: 0.9749443 0.9749443 1.0163483 1.0163483 1.0605952 :EIG00046: 1.0605952 1.0605952 1.1733953 1.2534770 1.2534770 :EIG00051: 1.2534770 1.3936060 1.3936060 1.3936060 1.4908434 :EIG00056: 1.5382633 1.5427901 1.5427901 1.5427901 1.8746140 :EIG00061: 1.8746140 2.0496437 2.0496437 2.0496437 2.1082091 :EIG00066: 2.1494689 2.1494689 2.2017759 2.2017759 2.2017759 :EIG00071: 2.3173109 2.3173109 2.3173109 2.4747182 2.4747182 :EIG00076: 2.4747182 2.5104761 2.5104761 2.5434705 2.5434705 :EIG00081: 2.5434705 2.7228827 2.7228827 2.7228827 2.7760496 :EIG00086: 2.8890325 2.8890325 2.8890325 2.9036708 2.9312394 :EIG00091: 2.9312394 2.9312394 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568917 0.601085 2.00000000 :BAN00027: 27 0.570531 0.627406 2.00000000 :BAN00028: 28 0.570531 0.627406 2.00000000 :BAN00029: 29 0.601865 0.688589 2.00000000 :BAN00030: 30 0.615168 0.688589 2.00000000 :BAN00031: 31 0.618397 0.691198 2.00000000 :BAN00032: 32 0.653592 0.723072 2.00000000 :BAN00033: 33 0.672071 0.723072 2.00000000 :BAN00034: 34 0.672071 0.731784 2.00000000 :BAN00035: 35 0.694236 0.739295 2.00000000 :BAN00036: 36 0.694236 0.742130 2.00000000 :BAN00037: 37 0.749567 0.790254 0.00000000 :BAN00038: 38 0.753408 0.790254 0.00000000 :BAN00039: 39 0.774541 0.889209 0.00000000 :BAN00040: 40 0.774541 0.974944 0.00000000 :BAN00041: 41 0.900625 1.176696 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4099 2.5796 2.1862 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.304622 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5687 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290547 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217163132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.217 0.000 0.000 -92.217 :1S 001: 1S -513.043534715 Ry :2S 001: 2S -58.975589014 Ry :2PP001: 2P* -50.677157113 Ry :2P 001: 2P -49.759786169 Ry :3S 001: 3S -5.637697807 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.659 0.000 0.000 169.659 :1S 002: 1S -130.050211499 Ry :2S 002: 2S -9.058033779 Ry :2PP002: 2P* -5.859090537 Ry :2P 002: 2P -5.811601132 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245851 0.000000 14883.062518 14889.308370 :RTO002: 2 7.331694 0.000000 1886.294611 1893.626306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000872 :DIS : CHARGE DISTANCE ( 0.0002320 for atom 1 spin 1) 0.0001596 :BIG check (qbig,qrms,qtot) 0.773D-04 0.124D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60482 DISTAN 0.0000801 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000566 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.3063 Expected 0.1417 Next 0.1140 All 1.1538 :INFO : Bounds 0.218D-01 0.200D+00 0.877D+00 0.218D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 1.306 PRED 0.142 NEXT 0.114 :INFO : DMIXM and Projections 0.218D-01 0.114D+00 :DIRP : |BROYD|= 0.299D-04 |PRATT|= 0.332D-04 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.723D-04 |PRATT|= 0.106D-03 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.944 0.000 0.000 12.944 partial forces :FOR002: 2.ATOM 6.145 0.000 0.000 -6.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.473 7.473 7.473 partial forces :FCA002: 2.ATOM -3.548 -3.548 -3.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.473221486 7.473221486 7.473221486 partial forces :FGL002: 2.ATOM -3.547817215 -3.547817215 -3.547817215 partial forces ------- FeSi.scf0 -------- --------- :ITE437:437. 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 = 0.64174E+00 :EFG001: EFG = 2.38287 *10**21 V / m**2 V20 TOT/SRF= 2.06363 0.10609 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19144 0.00000 0.00000 -1.19144 0.00000 0.00000 0.00000 -1.19144 0.00000 0.00000 -1.19144 0.00000 0.00000 0.00000 2.38287 0.00000 0.00000 2.38287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.13003 *10**21 V / m**2 V20 TOT/SRF= -2.71068 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56501 0.00000 0.00000 1.56501 0.00000 0.00000 0.00000 1.56501 0.00000 0.00000 1.56501 0.00000 0.00000 0.00000 -3.13003 0.00000 0.00000 -3.13003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.171 0.000 0.000 105.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.789 0.000 0.000 -175.789 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591158E-03 :DEN : DENSITY INTEGRALS = -5375.873486 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556736 -3.1556736 -3.1556736 -3.1516558 -3.1428750 :EIG00006: -3.1428750 -3.1428750 -3.1391919 -3.1391919 -3.1378197 :EIG00011: -3.1378197 -3.1378197 -0.1816664 0.2045878 0.2045878 :EIG00016: 0.2045878 0.4034085 0.4034085 0.4034085 0.5110442 :EIG00021: 0.5110442 0.5110442 0.5391769 0.5584791 0.5584791 :EIG00026: 0.5749438 0.5749438 0.5749438 0.6183975 0.6183975 :EIG00031: 0.6183975 0.7230718 0.7230718 0.7230718 0.7330870 :EIG00036: 0.7330870 0.7881353 0.7881353 0.7881353 0.9749446 :EIG00041: 0.9749446 0.9749446 1.0163486 1.0163486 1.0605956 :EIG00046: 1.0605956 1.0605956 1.1733950 1.2534766 1.2534766 :EIG00051: 1.2534766 1.3936061 1.3936061 1.3936061 1.4908434 :EIG00056: 1.5382631 1.5427905 1.5427905 1.5427905 1.8746142 :EIG00061: 1.8746142 2.0496440 2.0496440 2.0496440 2.1082090 :EIG00066: 2.1494690 2.1494690 2.2017762 2.2017762 2.2017762 :EIG00071: 2.3173109 2.3173109 2.3173109 2.4747180 2.4747180 :EIG00076: 2.4747180 2.5104763 2.5104763 2.5434704 2.5434704 :EIG00081: 2.5434704 2.7228827 2.7228827 2.7228827 2.7760493 :EIG00086: 2.8890325 2.8890325 2.8890325 2.9036708 2.9312397 :EIG00091: 2.9312397 2.9312397 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568917 0.601085 2.00000000 :BAN00027: 27 0.570531 0.627406 2.00000000 :BAN00028: 28 0.570531 0.627406 2.00000000 :BAN00029: 29 0.601865 0.688590 2.00000000 :BAN00030: 30 0.615168 0.688590 2.00000000 :BAN00031: 31 0.618397 0.691198 2.00000000 :BAN00032: 32 0.653592 0.723072 2.00000000 :BAN00033: 33 0.672071 0.723072 2.00000000 :BAN00034: 34 0.672071 0.731785 2.00000000 :BAN00035: 35 0.694236 0.739295 2.00000000 :BAN00036: 36 0.694236 0.742130 2.00000000 :BAN00037: 37 0.749567 0.790254 0.00000000 :BAN00038: 38 0.753408 0.790254 0.00000000 :BAN00039: 39 0.774541 0.889209 0.00000000 :BAN00040: 40 0.774541 0.974945 0.00000000 :BAN00041: 41 0.900626 1.176697 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4099 2.5796 2.1862 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.304321 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5687 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290555 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000010 :SUM : SUM OF EIGENVALUES = -51.217147158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.220 0.000 0.000 -92.220 :1S 001: 1S -513.043532814 Ry :2S 001: 2S -58.975587200 Ry :2PP001: 2P* -50.677155261 Ry :2P 001: 2P -49.759784320 Ry :3S 001: 3S -5.637697457 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.646 0.000 0.000 169.646 :1S 002: 1S -130.050207061 Ry :2S 002: 2S -9.058031530 Ry :2PP002: 2P* -5.859088125 Ry :2P 002: 2P -5.811598728 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245857 0.000000 14883.062513 14889.308370 :RTO002: 2 7.331688 0.000000 1886.294590 1893.626278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0002309 for atom 1 spin 1) 0.0001598 :BIG check (qbig,qrms,qtot) 0.770D-04 0.124D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60480 DISTAN 0.0000805 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000562 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9986 Expected 0.1140 Next 0.1114 All 0.9929 :INFO : Bounds 0.220D-01 0.200D+00 0.897D+00 0.220D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.999 PRED 0.114 NEXT 0.111 :INFO : DMIXM and Projections 0.220D-01 0.111D+00 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.325D-04 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.962D-04 |PRATT|= 0.106D-03 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.951 0.000 0.000 12.951 partial forces :FOR002: 2.ATOM 6.143 0.000 0.000 -6.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.477 7.477 7.477 partial forces :FCA002: 2.ATOM -3.547 -3.547 -3.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.477262937 7.477262937 7.477262937 partial forces :FGL002: 2.ATOM -3.546662514 -3.546662514 -3.546662514 partial forces ------- FeSi.scf0 -------- --------- :ITE438:438. 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 = 0.64174E+00 :EFG001: EFG = 2.38314 *10**21 V / m**2 V20 TOT/SRF= 2.06386 0.10608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19157 0.00000 0.00000 -1.19157 0.00000 0.00000 0.00000 -1.19157 0.00000 0.00000 -1.19157 0.00000 0.00000 0.00000 2.38314 0.00000 0.00000 2.38314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12998 *10**21 V / m**2 V20 TOT/SRF= -2.71064 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56499 0.00000 0.00000 1.56499 0.00000 0.00000 0.00000 1.56499 0.00000 0.00000 1.56499 0.00000 0.00000 0.00000 -3.12998 0.00000 0.00000 -3.12998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.189 0.000 0.000 105.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.756 0.000 0.000 -175.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591177E-03 :DEN : DENSITY INTEGRALS = -5375.873779 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556733 -3.1556733 -3.1556733 -3.1516555 -3.1428745 :EIG00006: -3.1428745 -3.1428745 -3.1391913 -3.1391913 -3.1378191 :EIG00011: -3.1378191 -3.1378191 -0.1816661 0.2045882 0.2045882 :EIG00016: 0.2045882 0.4034080 0.4034080 0.4034080 0.5110447 :EIG00021: 0.5110447 0.5110447 0.5391766 0.5584793 0.5584793 :EIG00026: 0.5749436 0.5749436 0.5749436 0.6183976 0.6183976 :EIG00031: 0.6183976 0.7230718 0.7230718 0.7230718 0.7330872 :EIG00036: 0.7330872 0.7881357 0.7881357 0.7881357 0.9749454 :EIG00041: 0.9749454 0.9749454 1.0163492 1.0163492 1.0605960 :EIG00046: 1.0605960 1.0605960 1.1733947 1.2534759 1.2534759 :EIG00051: 1.2534759 1.3936063 1.3936063 1.3936063 1.4908438 :EIG00056: 1.5382629 1.5427912 1.5427912 1.5427912 1.8746144 :EIG00061: 1.8746144 2.0496446 2.0496446 2.0496446 2.1082094 :EIG00066: 2.1494695 2.1494695 2.2017769 2.2017769 2.2017769 :EIG00071: 2.3173108 2.3173108 2.3173108 2.4747177 2.4747177 :EIG00076: 2.4747177 2.5104767 2.5104767 2.5434700 2.5434700 :EIG00081: 2.5434700 2.7228826 2.7228826 2.7228826 2.7760488 :EIG00086: 2.8890325 2.8890325 2.8890325 2.9036710 2.9312402 :EIG00091: 2.9312402 2.9312402 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568917 0.601085 2.00000000 :BAN00027: 27 0.570531 0.627406 2.00000000 :BAN00028: 28 0.570531 0.627406 2.00000000 :BAN00029: 29 0.601866 0.688590 2.00000000 :BAN00030: 30 0.615168 0.688590 2.00000000 :BAN00031: 31 0.618398 0.691198 2.00000000 :BAN00032: 32 0.653592 0.723072 2.00000000 :BAN00033: 33 0.672071 0.723072 2.00000000 :BAN00034: 34 0.672071 0.731785 2.00000000 :BAN00035: 35 0.694236 0.739295 2.00000000 :BAN00036: 36 0.694236 0.742130 2.00000000 :BAN00037: 37 0.749567 0.790254 0.00000000 :BAN00038: 38 0.753409 0.790254 0.00000000 :BAN00039: 39 0.774542 0.889209 0.00000000 :BAN00040: 40 0.774542 0.974945 0.00000000 :BAN00041: 41 0.900626 1.176697 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4099 2.5796 2.1862 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2258 0.4655 0.3727 6.1756 0.6301 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.304206 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5687 0.0136 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.290572 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999997 :SUM : SUM OF EIGENVALUES = -51.217141679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8392806606 = 26.2246269902 sum_i Sigma_oo(i)*n(i)/2= 81.3601303228 *n/2= 81.4583449174 :EORB -1.06398536007 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.226 0.000 0.000 -92.226 :1S 001: 1S -513.043531749 Ry :2S 001: 2S -58.975585149 Ry :2PP001: 2P* -50.677153295 Ry :2P 001: 2P -49.759782347 Ry :3S 001: 3S -5.637696887 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.620 0.000 0.000 169.620 :1S 002: 1S -130.050199102 Ry :2S 002: 2S -9.058027432 Ry :2PP002: 2P* -5.859083740 Ry :2P 002: 2P -5.811594357 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245866 0.000000 14883.062514 14889.308379 :RTO002: 2 7.331678 0.000000 1886.294555 1893.626233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6619338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000919 :DIS : CHARGE DISTANCE ( 0.0002242 for atom 1 spin 1) 0.0001581 :BIG check (qbig,qrms,qtot) 0.747D-04 0.121D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60478 DISTAN 0.0000819 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000555 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0021 Expected 0.1114 Next 0.1124 All 0.9903 :INFO : Bounds 0.222D-01 0.200D+00 0.890D+00 0.222D-01 :DIRM : MEMORY 8/8 RESCALE 4.060 RED 1.002 PRED 0.111 NEXT 0.112 :INFO : DMIXM and Projections 0.222D-01 0.112D+00 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.323D-04 ANGLE= 88.7 DEGREES :DIRB : |BROYD|= 0.837D-04 |PRATT|= 0.105D-03 ANGLE= 75.9 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.707152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.963 0.000 0.000 12.963 partial forces :FOR002: 2.ATOM 6.136 0.000 0.000 -6.136 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.484 7.484 7.484 partial forces :FCA002: 2.ATOM -3.543 -3.543 -3.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.484191140 7.484191140 7.484191140 partial forces :FGL002: 2.ATOM -3.542621063 -3.542621063 -3.542621063 partial forces ------- FeSi.scf0 -------- --------- :ITE439:439. 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 = 0.64174E+00 :EFG001: EFG = 2.38333 *10**21 V / m**2 V20 TOT/SRF= 2.06403 0.10608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19167 0.00000 0.00000 -1.19167 0.00000 0.00000 0.00000 -1.19167 0.00000 0.00000 -1.19167 0.00000 0.00000 0.00000 2.38333 0.00000 0.00000 2.38333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12989 *10**21 V / m**2 V20 TOT/SRF= -2.71056 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56494 0.00000 0.00000 1.56494 0.00000 0.00000 0.00000 1.56494 0.00000 0.00000 1.56494 0.00000 0.00000 0.00000 -3.12989 0.00000 0.00000 -3.12989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.193 0.000 0.000 105.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.744 0.000 0.000 -175.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591177E-03 :DEN : DENSITY INTEGRALS = -5375.873844 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556732 -3.1556732 -3.1556732 -3.1516554 -3.1428741 :EIG00006: -3.1428741 -3.1428741 -3.1391910 -3.1391910 -3.1378188 :EIG00011: -3.1378188 -3.1378188 -0.1816659 0.2045884 0.2045884 :EIG00016: 0.2045884 0.4034080 0.4034080 0.4034080 0.5110451 :EIG00021: 0.5110451 0.5110451 0.5391767 0.5584794 0.5584794 :EIG00026: 0.5749437 0.5749437 0.5749437 0.6183978 0.6183978 :EIG00031: 0.6183978 0.7230719 0.7230719 0.7230719 0.7330874 :EIG00036: 0.7330874 0.7881359 0.7881359 0.7881359 0.9749458 :EIG00041: 0.9749458 0.9749458 1.0163494 1.0163494 1.0605962 :EIG00046: 1.0605962 1.0605962 1.1733948 1.2534758 1.2534759 :EIG00051: 1.2534759 1.3936064 1.3936064 1.3936064 1.4908440 :EIG00056: 1.5382630 1.5427915 1.5427915 1.5427915 1.8746145 :EIG00061: 1.8746145 2.0496449 2.0496449 2.0496449 2.1082098 :EIG00066: 2.1494697 2.1494697 2.2017772 2.2017772 2.2017772 :EIG00071: 2.3173108 2.3173108 2.3173108 2.4747178 2.4747178 :EIG00076: 2.4747178 2.5104769 2.5104769 2.5434700 2.5434700 :EIG00081: 2.5434700 2.7228827 2.7228827 2.7228827 2.7760488 :EIG00086: 2.8890327 2.8890327 2.8890327 2.9036712 2.9312405 :EIG00091: 2.9312405 2.9312405 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568917 0.601085 2.00000000 :BAN00027: 27 0.570531 0.627406 2.00000000 :BAN00028: 28 0.570531 0.627406 2.00000000 :BAN00029: 29 0.601866 0.688590 2.00000000 :BAN00030: 30 0.615169 0.688590 2.00000000 :BAN00031: 31 0.618398 0.691198 2.00000000 :BAN00032: 32 0.653592 0.723072 2.00000000 :BAN00033: 33 0.672071 0.723072 2.00000000 :BAN00034: 34 0.672071 0.731785 2.00000000 :BAN00035: 35 0.694236 0.739295 2.00000000 :BAN00036: 36 0.694236 0.742131 2.00000000 :BAN00037: 37 0.749567 0.790254 0.00000000 :BAN00038: 38 0.753409 0.790254 0.00000000 :BAN00039: 39 0.774542 0.889210 0.00000000 :BAN00040: 40 0.774542 0.974946 0.00000000 :BAN00041: 41 0.900626 1.176698 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1758 0.0240 2.1532 4.2907 0.0000 1.4100 2.5787 2.1871 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2260 0.4655 0.3726 6.1757 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.268215 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2186 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291728 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217314155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.226 0.000 0.000 -92.226 :1S 001: 1S -513.043532784 Ry :2S 001: 2S -58.975585065 Ry :2PP001: 2P* -50.677153345 Ry :2P 001: 2P -49.759782385 Ry :3S 001: 3S -5.637696614 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.610 0.000 0.000 169.610 :1S 002: 1S -130.050196603 Ry :2S 002: 2S -9.058026341 Ry :2PP002: 2P* -5.859082539 Ry :2P 002: 2P -5.811593161 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245761 0.000000 14883.062506 14889.308267 :RTO002: 2 7.331597 0.000000 1886.294542 1893.626138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001330 :DIS : CHARGE DISTANCE ( 0.0002922 for atom 1 spin 1) 0.0002126 :BIG check (qbig,qrms,qtot) 0.974D-04 0.161D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60479 DISTAN 0.0000585 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000465 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7792 Expected 0.1124 Next 0.1202 All 0.8282 :INFO : Bounds 0.268D-01 0.200D+00 0.832D+00 0.268D-01 :DIRM : MEMORY 8/8 RESCALE 3.992 RED 0.779 PRED 0.112 NEXT 0.120 :INFO : DMIXM and Projections 0.268D-01 0.120D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.274D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.105D-03 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6850260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.967 0.000 0.000 12.967 partial forces :FOR002: 2.ATOM 6.134 0.000 0.000 -6.134 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.487 7.487 7.487 partial forces :FCA002: 2.ATOM -3.541 -3.541 -3.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.486500541 7.486500541 7.486500541 partial forces :FGL002: 2.ATOM -3.541466362 -3.541466362 -3.541466362 partial forces ------- FeSi.scf0 -------- --------- :ITE440:440. 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 = 0.64175E+00 :EFG001: EFG = 2.38716 *10**21 V / m**2 V20 TOT/SRF= 2.06734 0.10610 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19358 0.00000 0.00000 -1.19358 0.00000 0.00000 0.00000 -1.19358 0.00000 0.00000 -1.19358 0.00000 0.00000 0.00000 2.38716 0.00000 0.00000 2.38716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12968 *10**21 V / m**2 V20 TOT/SRF= -2.71038 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 1.56484 0.00000 0.00000 1.56484 0.00000 0.00000 0.00000 -3.12968 0.00000 0.00000 -3.12968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.163 0.000 0.000 105.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.759 0.000 0.000 -175.759 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591257E-03 :DEN : DENSITY INTEGRALS = -5375.873262 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96501 -0.82468 v5,v5c,v5x 0.14032 0.96501 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556876 -3.1556876 -3.1556876 -3.1516700 -3.1428723 :EIG00006: -3.1428723 -3.1428723 -3.1391891 -3.1391891 -3.1378171 :EIG00011: -3.1378171 -3.1378171 -0.1816659 0.2045881 0.2045881 :EIG00016: 0.2045881 0.4034079 0.4034079 0.4034079 0.5110412 :EIG00021: 0.5110412 0.5110412 0.5391708 0.5584766 0.5584766 :EIG00026: 0.5749446 0.5749446 0.5749446 0.6183996 0.6183996 :EIG00031: 0.6183996 0.7230694 0.7230694 0.7230694 0.7330903 :EIG00036: 0.7330903 0.7881299 0.7881299 0.7881299 0.9749414 :EIG00041: 0.9749414 0.9749414 1.0163475 1.0163475 1.0605978 :EIG00046: 1.0605978 1.0605978 1.1733939 1.2534761 1.2534761 :EIG00051: 1.2534761 1.3936066 1.3936066 1.3936066 1.4908415 :EIG00056: 1.5382632 1.5427919 1.5427919 1.5427919 1.8746155 :EIG00061: 1.8746155 2.0496444 2.0496445 2.0496445 2.1082081 :EIG00066: 2.1494695 2.1494695 2.2017765 2.2017765 2.2017765 :EIG00071: 2.3173114 2.3173114 2.3173114 2.4747185 2.4747185 :EIG00076: 2.4747185 2.5104770 2.5104770 2.5434710 2.5434710 :EIG00081: 2.5434710 2.7228833 2.7228833 2.7228833 2.7760504 :EIG00086: 2.8890325 2.8890325 2.8890325 2.9036696 2.9312399 :EIG00091: 2.9312399 2.9312399 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568916 0.601085 2.00000000 :BAN00027: 27 0.570530 0.627403 2.00000000 :BAN00028: 28 0.570530 0.627403 2.00000000 :BAN00029: 29 0.601866 0.688593 2.00000000 :BAN00030: 30 0.615168 0.688593 2.00000000 :BAN00031: 31 0.618400 0.691196 2.00000000 :BAN00032: 32 0.653588 0.723069 2.00000000 :BAN00033: 33 0.672069 0.723069 2.00000000 :BAN00034: 34 0.672069 0.731788 2.00000000 :BAN00035: 35 0.694230 0.739294 2.00000000 :BAN00036: 36 0.694230 0.742127 2.00000000 :BAN00037: 37 0.749563 0.790250 0.00000000 :BAN00038: 38 0.753405 0.790250 0.00000000 :BAN00039: 39 0.774539 0.889208 0.00000000 :BAN00040: 40 0.774539 0.974941 0.00000000 :BAN00041: 41 0.900625 1.176697 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1758 0.0240 2.1532 4.2907 0.0000 1.4100 2.5787 2.1871 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2260 0.4655 0.3726 6.1757 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.264909 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2186 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291697 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217455168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.195 0.000 0.000 -92.195 :1S 001: 1S -513.043543027 Ry :2S 001: 2S -58.975593114 Ry :2PP001: 2P* -50.677161725 Ry :2P 001: 2P -49.759790734 Ry :3S 001: 3S -5.637700526 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.617 0.000 0.000 169.617 :1S 002: 1S -130.050198243 Ry :2S 002: 2S -9.058027930 Ry :2PP002: 2P* -5.859084109 Ry :2P 002: 2P -5.811594731 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245750 0.000000 14883.062540 14889.308290 :RTO002: 2 7.331590 0.000000 1886.294535 1893.626126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6850264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001332 :DIS : CHARGE DISTANCE ( 0.0003158 for atom 1 spin 1) 0.0002245 :BIG check (qbig,qrms,qtot) 0.105D-03 0.171D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60480 DISTAN 0.0000536 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000477 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9720 Expected 0.1202 Next 0.1180 All 1.0176 :INFO : Bounds 0.264D-01 0.200D+00 0.847D+00 0.264D-01 :DIRM : MEMORY 8/8 RESCALE 3.949 RED 0.972 PRED 0.120 NEXT 0.118 :INFO : DMIXM and Projections 0.264D-01 0.118D+00 :DIRP : |BROYD|= 0.269D-04 |PRATT|= 0.244D-04 ANGLE= 111.6 DEGREES :DIRB : |BROYD|= 0.818D-04 |PRATT|= 0.105D-03 ANGLE= 96.6 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6850175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367802 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.968 0.000 0.000 12.968 partial forces :FOR002: 2.ATOM 6.142 0.000 0.000 -6.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.487 7.487 7.487 partial forces :FCA002: 2.ATOM -3.546 -3.546 -3.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.487077891 7.487077891 7.487077891 partial forces :FGL002: 2.ATOM -3.546085164 -3.546085164 -3.546085164 partial forces ------- FeSi.scf0 -------- --------- :ITE441:441. 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 = 0.64175E+00 :EFG001: EFG = 2.38631 *10**21 V / m**2 V20 TOT/SRF= 2.06660 0.10609 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.19315 0.00000 0.00000 -1.19315 0.00000 0.00000 0.00000 -1.19315 0.00000 0.00000 -1.19315 0.00000 0.00000 0.00000 2.38631 0.00000 0.00000 2.38631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12974 *10**21 V / m**2 V20 TOT/SRF= -2.71044 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56487 0.00000 0.00000 1.56487 0.00000 0.00000 0.00000 1.56487 0.00000 0.00000 1.56487 0.00000 0.00000 0.00000 -3.12974 0.00000 0.00000 -3.12974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.166 0.000 0.000 105.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.756 0.000 0.000 -175.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591241E-03 :DEN : DENSITY INTEGRALS = -5375.873182 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96501 -0.82468 v5,v5c,v5x 0.14032 0.96501 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556857 -3.1556857 -3.1556857 -3.1516681 -3.1428736 :EIG00006: -3.1428736 -3.1428736 -3.1391905 -3.1391905 -3.1378184 :EIG00011: -3.1378184 -3.1378184 -0.1816659 0.2045881 0.2045881 :EIG00016: 0.2045881 0.4034078 0.4034078 0.4034078 0.5110416 :EIG00021: 0.5110416 0.5110416 0.5391714 0.5584767 0.5584767 :EIG00026: 0.5749439 0.5749439 0.5749439 0.6183988 0.6183988 :EIG00031: 0.6183988 0.7230693 0.7230693 0.7230693 0.7330890 :EIG00036: 0.7330890 0.7881304 0.7881304 0.7881304 0.9749418 :EIG00041: 0.9749418 0.9749418 1.0163475 1.0163475 1.0605971 :EIG00046: 1.0605971 1.0605971 1.1733939 1.2534759 1.2534759 :EIG00051: 1.2534759 1.3936065 1.3936065 1.3936065 1.4908418 :EIG00056: 1.5382631 1.5427916 1.5427916 1.5427916 1.8746152 :EIG00061: 1.8746152 2.0496444 2.0496444 2.0496444 2.1082083 :EIG00066: 2.1494695 2.1494695 2.2017765 2.2017765 2.2017765 :EIG00071: 2.3173112 2.3173113 2.3173113 2.4747184 2.4747184 :EIG00076: 2.4747184 2.5104770 2.5104770 2.5434707 2.5434707 :EIG00081: 2.5434707 2.7228831 2.7228831 2.7228831 2.7760501 :EIG00086: 2.8890324 2.8890324 2.8890324 2.9036698 2.9312399 :EIG00091: 2.9312399 2.9312399 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568916 0.601085 2.00000000 :BAN00027: 27 0.570530 0.627403 2.00000000 :BAN00028: 28 0.570530 0.627403 2.00000000 :BAN00029: 29 0.601865 0.688592 2.00000000 :BAN00030: 30 0.615168 0.688592 2.00000000 :BAN00031: 31 0.618399 0.691195 2.00000000 :BAN00032: 32 0.653588 0.723069 2.00000000 :BAN00033: 33 0.672069 0.723069 2.00000000 :BAN00034: 34 0.672069 0.731787 2.00000000 :BAN00035: 35 0.694230 0.739294 2.00000000 :BAN00036: 36 0.694230 0.742127 2.00000000 :BAN00037: 37 0.749563 0.790250 0.00000000 :BAN00038: 38 0.753405 0.790250 0.00000000 :BAN00039: 39 0.774539 0.889208 0.00000000 :BAN00040: 40 0.774539 0.974942 0.00000000 :BAN00041: 41 0.900625 1.176697 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74213 :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 = 0.81393 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1758 0.0240 2.1532 4.2907 0.0000 1.4100 2.5787 2.1871 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2260 0.4655 0.3726 6.1757 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.265569 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9167 0.1571 0.0137 0.3402 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2186 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291704 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.217469173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.199 0.000 0.000 -92.199 :1S 001: 1S -513.043545408 Ry :2S 001: 2S -58.975594564 Ry :2PP001: 2P* -50.677163304 Ry :2P 001: 2P -49.759792302 Ry :3S 001: 3S -5.637700773 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.615 0.000 0.000 169.615 :1S 002: 1S -130.050198410 Ry :2S 002: 2S -9.058027770 Ry :2PP002: 2P* -5.859083981 Ry :2P 002: 2P -5.811594601 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245750 0.000000 14883.062574 14889.308324 :RTO002: 2 7.331589 0.000000 1886.294542 1893.626131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6850177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367802 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001347 :DIS : CHARGE DISTANCE ( 0.0003154 for atom 1 spin 1) 0.0002250 :BIG check (qbig,qrms,qtot) 0.105D-03 0.171D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60479 DISTAN 0.0000545 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000479 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0111 Expected 0.1180 Next 0.6439 All 1.0063 :INFO : Bounds 0.262D-01 0.200D+00 0.155D+00 0.262D-01 :DIRM : MEMORY 8/8 RESCALE 3.897 RED 1.011 PRED 0.118 NEXT 0.644 :INFO : DMIXM and Projections 0.262D-01 0.644D+00 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.243D-04 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.105D-03 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6850579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.967 0.000 0.000 12.967 partial forces :FOR002: 2.ATOM 6.141 0.000 0.000 -6.141 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.487 7.487 7.487 partial forces :FCA002: 2.ATOM -3.546 -3.546 -3.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.486500541 7.486500541 7.486500541 partial forces :FGL002: 2.ATOM -3.545507814 -3.545507814 -3.545507814 partial forces ------- FeSi.scf0 -------- --------- :ITE442:442. 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 = 0.64175E+00 :EFG001: EFG = 2.40124 *10**21 V / m**2 V20 TOT/SRF= 2.07953 0.10612 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20062 0.00000 0.00000 -1.20062 0.00000 0.00000 0.00000 -1.20062 0.00000 0.00000 -1.20062 0.00000 0.00000 0.00000 2.40124 0.00000 0.00000 2.40124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38439E+00 :EFG002: EFG = -3.12991 *10**21 V / m**2 V20 TOT/SRF= -2.71059 0.05510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56496 0.00000 0.00000 1.56496 0.00000 0.00000 0.00000 1.56496 0.00000 0.00000 1.56496 0.00000 0.00000 0.00000 -3.12991 0.00000 0.00000 -3.12991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.271 0.000 0.000 105.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.802 0.000 0.000 -175.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591569E-03 :DEN : DENSITY INTEGRALS = -5375.880473 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556870 -3.1556870 -3.1556870 -3.1516698 -3.1428241 :EIG00006: -3.1428241 -3.1428241 -3.1391407 -3.1391407 -3.1377692 :EIG00011: -3.1377692 -3.1377692 -0.1816678 0.2045886 0.2045886 :EIG00016: 0.2045886 0.4034095 0.4034095 0.4034095 0.5110438 :EIG00021: 0.5110438 0.5110438 0.5391708 0.5584851 0.5584851 :EIG00026: 0.5749673 0.5749673 0.5749673 0.6184207 0.6184207 :EIG00031: 0.6184207 0.7230894 0.7230894 0.7230894 0.7331305 :EIG00036: 0.7331305 0.7881445 0.7881445 0.7881445 0.9749459 :EIG00041: 0.9749459 0.9749459 1.0163607 1.0163607 1.0606192 :EIG00046: 1.0606192 1.0606192 1.1733957 1.2534799 1.2534799 :EIG00051: 1.2534799 1.3936063 1.3936063 1.3936063 1.4908390 :EIG00056: 1.5382622 1.5427989 1.5427989 1.5427989 1.8746173 :EIG00061: 1.8746173 2.0496463 2.0496463 2.0496463 2.1082032 :EIG00066: 2.1494684 2.1494684 2.2017754 2.2017754 2.2017754 :EIG00071: 2.3173124 2.3173124 2.3173124 2.4747182 2.4747182 :EIG00076: 2.4747182 2.5104763 2.5104763 2.5434734 2.5434734 :EIG00081: 2.5434734 2.7228873 2.7228873 2.7228873 2.7760485 :EIG00086: 2.8890355 2.8890355 2.8890355 2.9036656 2.9312408 :EIG00091: 2.9312408 2.9312408 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568933 0.601102 2.00000000 :BAN00027: 27 0.570548 0.627417 2.00000000 :BAN00028: 28 0.570548 0.627417 2.00000000 :BAN00029: 29 0.601885 0.688629 2.00000000 :BAN00030: 30 0.615181 0.688629 2.00000000 :BAN00031: 31 0.618421 0.691216 2.00000000 :BAN00032: 32 0.653601 0.723089 2.00000000 :BAN00033: 33 0.672086 0.723089 2.00000000 :BAN00034: 34 0.672086 0.731828 2.00000000 :BAN00035: 35 0.694240 0.739320 2.00000000 :BAN00036: 36 0.694240 0.742145 2.00000000 :BAN00037: 37 0.749584 0.790265 0.00000000 :BAN00038: 38 0.753424 0.790265 0.00000000 :BAN00039: 39 0.774563 0.889225 0.00000000 :BAN00040: 40 0.774563 0.974946 0.00000000 :BAN00041: 41 0.900648 1.176696 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74214 :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 = 0.81395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4100 2.5785 2.1872 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1432 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: 0.3465 0.2260 0.4655 0.3727 6.1756 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.255172 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291550 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.216103207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.223 0.000 0.000 -92.223 :1S 001: 1S -513.043368493 Ry :2S 001: 2S -58.975477191 Ry :2PP001: 2P* -50.677037524 Ry :2P 001: 2P -49.759667281 Ry :3S 001: 3S -5.637666003 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.656 0.000 0.000 169.656 :1S 002: 1S -130.050179445 Ry :2S 002: 2S -9.058022797 Ry :2PP002: 2P* -5.859077883 Ry :2P 002: 2P -5.811588550 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245849 0.000000 14883.061255 14889.307103 :RTO002: 2 7.331675 0.000000 1886.294307 1893.625982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6620375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6850579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000867 :DIS : CHARGE DISTANCE ( 0.0002376 for atom 1 spin 1) 0.0001622 :BIG check (qbig,qrms,qtot) 0.792D-04 0.126D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60435 DISTAN 0.0000418 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000284 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.6848 Expected 0.6439 Next 0.9458 All 0.6023 :INFO : Bounds 0.435D-01 0.200D+00 0.106D+00 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 0.685 PRED 0.644 NEXT 0.946 :INFO : DMIXM and Projections 0.435D-01 0.946D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.304D-04 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.294D-03 |PRATT|= 0.105D-03 ANGLE= 66.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6850719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.048 0.000 0.000 13.048 partial forces :FOR002: 2.ATOM 6.146 0.000 0.000 -6.146 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.533 7.533 7.533 partial forces :FCA002: 2.ATOM -3.548 -3.548 -3.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.533265910 7.533265910 7.533265910 partial forces :FGL002: 2.ATOM -3.548394565 -3.548394565 -3.548394565 partial forces ------- FeSi.scf0 -------- --------- :ITE443:443. 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 = 0.64175E+00 :EFG001: EFG = 2.40468 *10**21 V / m**2 V20 TOT/SRF= 2.08252 0.10616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20234 0.00000 0.00000 -1.20234 0.00000 0.00000 0.00000 -1.20234 0.00000 0.00000 -1.20234 0.00000 0.00000 0.00000 2.40468 0.00000 0.00000 2.40468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38438E+00 :EFG002: EFG = -3.13009 *10**21 V / m**2 V20 TOT/SRF= -2.71074 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56504 0.00000 0.00000 1.56504 0.00000 0.00000 0.00000 1.56504 0.00000 0.00000 1.56504 0.00000 0.00000 0.00000 -3.13009 0.00000 0.00000 -3.13009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.204 0.000 0.000 105.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 175.913 0.000 0.000 -175.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591567E-03 :DEN : DENSITY INTEGRALS = -5375.880543 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556912 -3.1556912 -3.1556912 -3.1516743 -3.1428117 :EIG00006: -3.1428117 -3.1428117 -3.1391283 -3.1391283 -3.1377569 :EIG00011: -3.1377569 -3.1377569 -0.1816697 0.2045865 0.2045865 :EIG00016: 0.2045865 0.4034114 0.4034114 0.4034114 0.5110418 :EIG00021: 0.5110418 0.5110418 0.5391707 0.5584865 0.5584865 :EIG00026: 0.5749756 0.5749756 0.5749756 0.6184272 0.6184272 :EIG00031: 0.6184272 0.7230949 0.7230949 0.7230949 0.7331426 :EIG00036: 0.7331426 0.7881459 0.7881459 0.7881459 0.9749424 :EIG00041: 0.9749424 0.9749424 1.0163616 1.0163616 1.0606240 :EIG00046: 1.0606240 1.0606240 1.1733967 1.2534836 1.2534836 :EIG00051: 1.2534836 1.3936051 1.3936051 1.3936051 1.4908354 :EIG00056: 1.5382628 1.5427979 1.5427979 1.5427979 1.8746170 :EIG00061: 1.8746170 2.0496437 2.0496437 2.0496437 2.1082001 :EIG00066: 2.1494660 2.1494660 2.2017716 2.2017716 2.2017716 :EIG00071: 2.3173128 2.3173128 2.3173128 2.4747192 2.4747192 :EIG00076: 2.4747192 2.5104739 2.5104739 2.5434753 2.5434753 :EIG00081: 2.5434753 2.7228885 2.7228885 2.7228885 2.7760500 :EIG00086: 2.8890363 2.8890363 2.8890363 2.9036630 2.9312385 :EIG00091: 2.9312385 2.9312385 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568939 0.601107 2.00000000 :BAN00027: 27 0.570553 0.627421 2.00000000 :BAN00028: 28 0.570553 0.627421 2.00000000 :BAN00029: 29 0.601890 0.688640 2.00000000 :BAN00030: 30 0.615184 0.688640 2.00000000 :BAN00031: 31 0.618427 0.691222 2.00000000 :BAN00032: 32 0.653603 0.723095 2.00000000 :BAN00033: 33 0.672091 0.723095 2.00000000 :BAN00034: 34 0.672091 0.731840 2.00000000 :BAN00035: 35 0.694241 0.739327 2.00000000 :BAN00036: 36 0.694241 0.742149 2.00000000 :BAN00037: 37 0.749588 0.790267 0.00000000 :BAN00038: 38 0.753428 0.790267 0.00000000 :BAN00039: 39 0.774569 0.889228 0.00000000 :BAN00040: 40 0.774569 0.974942 0.00000000 :BAN00041: 41 0.900652 1.176692 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74215 :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 = 0.81396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1756 0.0240 2.1532 4.2907 0.0000 1.4100 2.5784 2.1872 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1431 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: 0.3465 0.2260 0.4655 0.3727 6.1755 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.251962 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1484 0.0005 -3.1475 0.0004 -3.1465 0.0002 -3.1458 Q-s-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 0.2187 0.9162 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291436 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.215793234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.179 0.000 0.000 -92.179 :1S 001: 1S -513.043353307 Ry :2S 001: 2S -58.975467598 Ry :2PP001: 2P* -50.677027245 Ry :2P 001: 2P -49.759657063 Ry :3S 001: 3S -5.637659147 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.739 0.000 0.000 169.739 :1S 002: 1S -130.050205505 Ry :2S 002: 2S -9.058038291 Ry :2PP002: 2P* -5.859094144 Ry :2P 002: 2P -5.811604773 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245831 0.000000 14883.061150 14889.306982 :RTO002: 2 7.331749 0.000000 1886.294390 1893.626139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6621061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921085 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6850720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0002123 for atom 1 spin 1) 0.0001342 :BIG check (qbig,qrms,qtot) 0.708D-04 0.110D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60433 DISTAN 0.0000320 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000252 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.8288 Expected 0.9458 Next 0.5403 All 0.8785 :INFO : Bounds 0.495D-01 0.200D+00 0.185D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 0.829 PRED 0.946 NEXT 0.540 :INFO : DMIXM and Projections 0.495D-01 0.540D+00 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.262D-04 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.105D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.025 0.000 0.000 13.025 partial forces :FOR002: 2.ATOM 6.174 0.000 0.000 -6.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.520 7.520 7.520 partial forces :FCA002: 2.ATOM -3.565 -3.565 -3.565 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.519986855 7.519986855 7.519986855 partial forces :FGL002: 2.ATOM -3.564560372 -3.564560372 -3.564560372 partial forces ------- FeSi.scf0 -------- --------- :ITE444:444. 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 = 0.64175E+00 :EFG001: EFG = 2.40420 *10**21 V / m**2 V20 TOT/SRF= 2.08209 0.10621 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.20210 0.00000 0.00000 -1.20210 0.00000 0.00000 0.00000 -1.20210 0.00000 0.00000 -1.20210 0.00000 0.00000 0.00000 2.40420 0.00000 0.00000 2.40420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38437E+00 :EFG002: EFG = -3.13061 *10**21 V / m**2 V20 TOT/SRF= -2.71119 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.56530 0.00000 0.00000 1.56530 0.00000 0.00000 0.00000 1.56530 0.00000 0.00000 1.56530 0.00000 0.00000 0.00000 -3.13061 0.00000 0.00000 -3.13061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 105.037 0.000 0.000 105.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 176.016 0.000 0.000 -176.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1892262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591361E-03 :DEN : DENSITY INTEGRALS = -5375.877721 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14032 0.96500 -0.82468 v5,v5c,v5x 0.14032 0.96500 -0.82468 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1556897 -3.1556897 -3.1556897 -3.1516728 -3.1428002 :EIG00006: -3.1428002 -3.1428002 -3.1391169 -3.1391169 -3.1377456 :EIG00011: -3.1377456 -3.1377456 -0.1816739 0.2045816 0.2045816 :EIG00016: 0.2045816 0.4034139 0.4034139 0.4034139 0.5110404 :EIG00021: 0.5110404 0.5110404 0.5391748 0.5584899 0.5584899 :EIG00026: 0.5749863 0.5749863 0.5749863 0.6184341 0.6184341 :EIG00031: 0.6184341 0.7231029 0.7231029 0.7231029 0.7331554 :EIG00036: 0.7331554 0.7881503 0.7881503 0.7881503 0.9749371 :EIG00041: 0.9749371 0.9749371 1.0163610 1.0163610 1.0606264 :EIG00046: 1.0606264 1.0606264 1.1733975 1.2534888 1.2534888 :EIG00051: 1.2534888 1.3936017 1.3936017 1.3936017 1.4908291 :EIG00056: 1.5382634 1.5427931 1.5427931 1.5427931 1.8746145 :EIG00061: 1.8746145 2.0496375 2.0496375 2.0496375 2.1081964 :EIG00066: 2.1494607 2.1494607 2.2017637 2.2017637 2.2017637 :EIG00071: 2.3173115 2.3173115 2.3173115 2.4747196 2.4747196 :EIG00076: 2.4747196 2.5104683 2.5104683 2.5434766 2.5434766 :EIG00081: 2.5434766 2.7228885 2.7228885 2.7228885 2.7760510 :EIG00086: 2.8890369 2.8890369 2.8890369 2.9036597 2.9312339 :EIG00091: 2.9312339 2.9312339 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568947 0.601114 2.00000000 :BAN00027: 27 0.570561 0.627428 2.00000000 :BAN00028: 28 0.570561 0.627428 2.00000000 :BAN00029: 29 0.601897 0.688652 2.00000000 :BAN00030: 30 0.615188 0.688652 2.00000000 :BAN00031: 31 0.618434 0.691230 2.00000000 :BAN00032: 32 0.653609 0.723103 2.00000000 :BAN00033: 33 0.672097 0.723103 2.00000000 :BAN00034: 34 0.672097 0.731853 2.00000000 :BAN00035: 35 0.694246 0.739336 2.00000000 :BAN00036: 36 0.694246 0.742156 2.00000000 :BAN00037: 37 0.749595 0.790272 0.00000000 :BAN00038: 38 0.753435 0.790272 0.00000000 :BAN00039: 39 0.774576 0.889230 0.00000000 :BAN00040: 40 0.774576 0.974937 0.00000000 :BAN00041: 41 0.900655 1.176685 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74216 :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 = 0.81397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4439 6.1755 0.0240 2.1532 4.2907 0.0000 1.4100 2.5784 2.1872 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1449 0.0001 -3.1431 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: 0.3465 0.2260 0.4655 0.3727 6.1754 0.6302 0.0240 0.5297 :VZZ001: EFG INSIDE SPHERE 1 = 2.250366 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7504 0.9168 0.1572 0.0137 0.3403 0.5765 0.0000 0.0326 0.0523 0.0723 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 -3.1483 0.0005 -3.1475 0.0004 -3.1464 0.0002 -3.1458 Q-s-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 0.2187 0.9163 0.4319 0.1568 0.5686 0.0136 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.291292 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.215408566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8358258293 = 26.2240406163 sum_i Sigma_oo(i)*n(i)/2= 81.3567735467 *n/2= 81.4508344052 :EORB -1.06279301177 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 92.064 0.000 0.000 -92.064 :1S 001: 1S -513.043427052 Ry :2S 001: 2S -58.975504350 Ry :2PP001: 2P* -50.677069125 Ry :2P 001: 2P -49.759698482 Ry :3S 001: 3S -5.637651420 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 169.795 0.000 0.000 169.795 :1S 002: 1S -130.050255050 Ry :2S 002: 2S -9.058067403 Ry :2PP002: 2P* -5.859124814 Ry :2P 002: 2P -5.811635369 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245766 0.000000 14883.061914 14889.307680 :RTO002: 2 7.331891 0.000000 1886.294626 1893.626517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DIS : CHARGE DISTANCE ( 0.0000913 for atom 1 spin 1) 0.0000552 :BIG check (qbig,qrms,qtot) 0.304D-04 0.466D-04 0.552D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.60435 DISTAN 0.0000267 :CHARG: CLM CHARGE TOTAL 0.97746 DISTAN 0.0000123 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.6838 Expected 0.5403 Next 0.4749 All 0.5147 :INFO : Bounds 0.962D-01 0.200D+00 0.211D+00 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 3.626 RED 0.684 PRED 0.540 NEXT 0.475 :INFO : DMIXM and Projections 0.962D-01 0.475D+00 :DIRP : |BROYD|= 0.256D-03 |PRATT|= 0.407D-04 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.860D-03 |PRATT|= 0.105D-03 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6848464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.973 0.000 0.000 12.973 partial forces :FOR002: 2.ATOM 6.221 0.000 0.000 -6.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.490 7.490 7.490 partial forces :FCA002: 2.ATOM -3.592 -3.592 -3.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.489964642 7.489964642 7.489964642 partial forces :FGL002: 2.ATOM -3.591695833 -3.591695833 -3.591695833 partial forces