------- FeSi.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.87997 *10**21 V / m**2 V20 TOT/SRF= 2.49413 0.10910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43999 0.00000 0.00000 -1.43999 0.00000 0.00000 0.00000 -1.43999 0.00000 0.00000 -1.43999 0.00000 0.00000 0.00000 2.87997 0.00000 0.00000 2.87997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38501E+00 :EFG002: EFG = -3.06792 *10**21 V / m**2 V20 TOT/SRF= -2.65689 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53396 0.00000 0.00000 1.53396 0.00000 0.00000 0.00000 1.53396 0.00000 0.00000 1.53396 0.00000 0.00000 0.00000 -3.06792 0.00000 0.00000 -3.06792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.573 0.000 0.000 115.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.758 0.000 0.000 -186.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605651E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605651E-03 :DEN : DENSITY INTEGRALS = -5375.557425 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82482 v5,v5c,v5x 0.14057 0.96539 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602215 -3.1602215 -3.1602215 -3.1562362 -3.1453941 :EIG00006: -3.1453941 -3.1453941 -3.1417187 -3.1417187 -3.1403676 :EIG00011: -3.1403676 -3.1403676 -0.1815137 0.2046075 0.2046075 :EIG00016: 0.2046075 0.4030897 0.4030897 0.4030897 0.5095300 :EIG00021: 0.5095300 0.5095300 0.5369540 0.5568189 0.5568189 :EIG00026: 0.5733267 0.5733267 0.5733267 0.6172459 0.6172459 :EIG00031: 0.6172459 0.7208537 0.7208537 0.7208537 0.7312106 :EIG00036: 0.7312106 0.7851976 0.7851976 0.7851976 0.9734887 :EIG00041: 0.9734887 0.9734887 1.0150113 1.0150113 1.0597917 :EIG00046: 1.0597917 1.0597917 1.1729538 1.2530434 1.2530434 :EIG00051: 1.2530434 1.3937284 1.3937284 1.3937284 1.4904325 :EIG00056: 1.5381929 1.5426463 1.5426463 1.5426463 1.8747643 :EIG00061: 1.8747643 2.0495430 2.0495430 2.0495430 2.1077806 :EIG00066: 2.1495963 2.1495963 2.2019260 2.2019260 2.2019260 :EIG00071: 2.3174424 2.3174424 2.3174424 2.4748192 2.4748192 :EIG00076: 2.4748192 2.5107327 2.5107327 2.5434621 2.5434621 :EIG00081: 2.5434621 2.7227837 2.7227837 2.7227837 2.7764627 :EIG00086: 2.8885306 2.8885306 2.8885306 2.9033147 2.9310304 :EIG00091: 2.9310304 2.9310304 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568595 0.599148 2.00000000 :BAN00027: 27 0.571212 0.624002 2.00000000 :BAN00028: 28 0.572094 0.624969 2.00000000 :BAN00029: 29 0.600389 0.682838 2.00000000 :BAN00030: 30 0.613466 0.683851 2.00000000 :BAN00031: 31 0.617246 0.688520 2.00000000 :BAN00032: 32 0.653226 0.720854 2.00000000 :BAN00033: 33 0.670326 0.720854 2.00000000 :BAN00034: 34 0.670897 0.729772 2.00000000 :BAN00035: 35 0.691821 0.736790 2.00000000 :BAN00036: 36 0.692229 0.739489 2.00000000 :BAN00037: 37 0.746798 0.786001 0.00000000 :BAN00038: 38 0.751930 0.787447 0.00000000 :BAN00039: 39 0.776422 0.882795 0.00000000 :BAN00040: 40 0.776971 0.973489 0.00000000 :BAN00041: 41 0.898618 1.152169 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :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 = 0.81617 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1709 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1481 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1709 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.719997 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9171 0.1577 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7497 0.2191 0.9166 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230155 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376208914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.945 0.000 0.000 -103.945 :1S 001: 1S -513.047581619 Ry :2S 001: 2S -58.980097102 Ry :2PP001: 2P* -50.681629242 Ry :2P 001: 2P -49.764261026 Ry :3S 001: 3S -5.641063944 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.570 0.000 0.000 178.570 :1S 002: 1S -130.049688839 Ry :2S 002: 2S -9.057466059 Ry :2PP002: 2P* -5.858525022 Ry :2P 002: 2P -5.811035449 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252547 0.000000 14883.087684 14889.340231 :RTO002: 2 7.325810 0.000000 1886.295062 1893.620872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6731724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001500 :DIS : CHARGE DISTANCE ( 0.0001570 for atom 1 spin 1) 0.0001535 :BIG check (qbig,qrms,qtot) 0.523D-04 0.109D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63537 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000289 :REDuction and DMIX in Broyd: 1.0997 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.628 0.000 0.000 11.628 partial forces :FOR002: 2.ATOM 8.188 0.000 0.000 -8.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.713 6.713 6.713 partial forces :FCA002: 2.ATOM -4.727 -4.727 -4.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.713428572 6.713428572 6.713428572 partial forces :FGL002: 2.ATOM -4.727343752 -4.727343752 -4.727343752 partial forces ------- FeSi.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.87982 *10**21 V / m**2 V20 TOT/SRF= 2.49400 0.10910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43991 0.00000 0.00000 -1.43991 0.00000 0.00000 0.00000 -1.43991 0.00000 0.00000 -1.43991 0.00000 0.00000 0.00000 2.87982 0.00000 0.00000 2.87982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38502E+00 :EFG002: EFG = -3.06794 *10**21 V / m**2 V20 TOT/SRF= -2.65691 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53397 0.00000 0.00000 1.53397 0.00000 0.00000 0.00000 1.53397 0.00000 0.00000 1.53397 0.00000 0.00000 0.00000 -3.06794 0.00000 0.00000 -3.06794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.552 0.000 0.000 115.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.745 0.000 0.000 -186.745 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605702E-03 :DEN : DENSITY INTEGRALS = -5375.557185 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82482 v5,v5c,v5x 0.14057 0.96539 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602254 -3.1602254 -3.1602254 -3.1562401 -3.1453982 :EIG00006: -3.1453982 -3.1453982 -3.1417228 -3.1417228 -3.1403717 :EIG00011: -3.1403717 -3.1403717 -0.1815130 0.2046081 0.2046081 :EIG00016: 0.2046081 0.4030893 0.4030893 0.4030893 0.5095289 :EIG00021: 0.5095289 0.5095289 0.5369518 0.5568172 0.5568172 :EIG00026: 0.5733240 0.5733240 0.5733240 0.6172439 0.6172439 :EIG00031: 0.6172439 0.7208507 0.7208507 0.7208507 0.7312070 :EIG00036: 0.7312070 0.7851946 0.7851946 0.7851946 0.9734881 :EIG00041: 0.9734881 0.9734881 1.0150101 1.0150101 1.0597904 :EIG00046: 1.0597904 1.0597904 1.1729534 1.2530425 1.2530425 :EIG00051: 1.2530425 1.3937290 1.3937290 1.3937290 1.4904328 :EIG00056: 1.5381927 1.5426467 1.5426467 1.5426467 1.8747648 :EIG00061: 1.8747648 2.0495436 2.0495436 2.0495436 2.1077807 :EIG00066: 2.1495971 2.1495971 2.2019270 2.2019270 2.2019270 :EIG00071: 2.3174426 2.3174426 2.3174426 2.4748193 2.4748193 :EIG00076: 2.4748193 2.5107337 2.5107337 2.5434620 2.5434620 :EIG00081: 2.5434620 2.7227837 2.7227837 2.7227837 2.7764631 :EIG00086: 2.8885302 2.8885302 2.8885302 2.9033149 2.9310308 :EIG00091: 2.9310308 2.9310308 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568593 0.599146 2.00000000 :BAN00027: 27 0.571210 0.623999 2.00000000 :BAN00028: 28 0.572092 0.624966 2.00000000 :BAN00029: 29 0.600387 0.682835 2.00000000 :BAN00030: 30 0.613465 0.683848 2.00000000 :BAN00031: 31 0.617244 0.688517 2.00000000 :BAN00032: 32 0.653223 0.720851 2.00000000 :BAN00033: 33 0.670323 0.720851 2.00000000 :BAN00034: 34 0.670894 0.729768 2.00000000 :BAN00035: 35 0.691818 0.736787 2.00000000 :BAN00036: 36 0.692226 0.739486 2.00000000 :BAN00037: 37 0.746795 0.785998 0.00000000 :BAN00038: 38 0.751927 0.787445 0.00000000 :BAN00039: 39 0.776419 0.882793 0.00000000 :BAN00040: 40 0.776967 0.973488 0.00000000 :BAN00041: 41 0.898615 1.152170 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :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 = 0.81617 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1710 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1709 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.720028 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9171 0.1577 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7497 0.2191 0.9166 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230176 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376382977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.928 0.000 0.000 -103.928 :1S 001: 1S -513.047586583 Ry :2S 001: 2S -58.980102111 Ry :2PP001: 2P* -50.681634257 Ry :2P 001: 2P -49.764266040 Ry :3S 001: 3S -5.641068091 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.558 0.000 0.000 178.558 :1S 002: 1S -130.049684039 Ry :2S 002: 2S -9.057462290 Ry :2PP002: 2P* -5.858521184 Ry :2P 002: 2P -5.811031616 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252549 0.000000 14883.087706 14889.340255 :RTO002: 2 7.325780 0.000000 1886.295053 1893.620833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6731291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001364 :DIS : CHARGE DISTANCE ( 0.0001422 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.474D-04 0.985D-04 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63537 DISTAN 0.0000743 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000270 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9435 Expected 1.0000 Next 0.8297 All 0.9369 :INFO : Bounds 0.267D-01 0.200D+00 0.121D+00 0.267D-01 :DIRM : MEMORY 1/8 RESCALE 2.615 RED 0.944 PRED 1.000 NEXT 0.830 :INFO : DMIXM and Projections 0.267D-01 0.830D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.227D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.629D-04 ANGLE= 0.3 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.624 0.000 0.000 11.624 partial forces :FOR002: 2.ATOM 8.187 0.000 0.000 -8.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.711 6.711 6.711 partial forces :FCA002: 2.ATOM -4.727 -4.727 -4.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.711119171 6.711119171 6.711119171 partial forces :FGL002: 2.ATOM -4.726766402 -4.726766402 -4.726766402 partial forces ------- FeSi.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.87894 *10**21 V / m**2 V20 TOT/SRF= 2.49324 0.10909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43947 0.00000 0.00000 -1.43947 0.00000 0.00000 0.00000 -1.43947 0.00000 0.00000 -1.43947 0.00000 0.00000 0.00000 2.87894 0.00000 0.00000 2.87894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38502E+00 :EFG002: EFG = -3.06805 *10**21 V / m**2 V20 TOT/SRF= -2.65701 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53403 0.00000 0.00000 1.53403 0.00000 0.00000 0.00000 1.53403 0.00000 0.00000 1.53403 0.00000 0.00000 0.00000 -3.06805 0.00000 0.00000 -3.06805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.426 0.000 0.000 115.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.671 0.000 0.000 -186.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606001E-03 :DEN : DENSITY INTEGRALS = -5375.556223 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602433 -3.1602433 -3.1602433 -3.1562581 -3.1454178 :EIG00006: -3.1454178 -3.1454178 -3.1417424 -3.1417424 -3.1403913 :EIG00011: -3.1403913 -3.1403913 -0.1815095 0.2046113 0.2046113 :EIG00016: 0.2046113 0.4030871 0.4030871 0.4030871 0.5095239 :EIG00021: 0.5095239 0.5095239 0.5369412 0.5568090 0.5568090 :EIG00026: 0.5733112 0.5733112 0.5733112 0.6172344 0.6172344 :EIG00031: 0.6172344 0.7208365 0.7208365 0.7208365 0.7311899 :EIG00036: 0.7311899 0.7851806 0.7851806 0.7851806 0.9734856 :EIG00041: 0.9734856 0.9734856 1.0150050 1.0150050 1.0597844 :EIG00046: 1.0597844 1.0597844 1.1729518 1.2530382 1.2530382 :EIG00051: 1.2530382 1.3937320 1.3937320 1.3937320 1.4904353 :EIG00056: 1.5381923 1.5426490 1.5426490 1.5426490 1.8747673 :EIG00061: 1.8747673 2.0495471 2.0495471 2.0495471 2.1077811 :EIG00066: 2.1496015 2.1496015 2.2019325 2.2019325 2.2019325 :EIG00071: 2.3174442 2.3174442 2.3174442 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107390 2.5107390 2.5434617 2.5434617 :EIG00081: 2.5434617 2.7227838 2.7227838 2.7227838 2.7764651 :EIG00086: 2.8885284 2.8885284 2.8885284 2.9033167 2.9310332 :EIG00091: 2.9310332 2.9310332 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568581 0.599136 2.00000000 :BAN00027: 27 0.571198 0.623986 2.00000000 :BAN00028: 28 0.572080 0.624953 2.00000000 :BAN00029: 29 0.600376 0.682820 2.00000000 :BAN00030: 30 0.613458 0.683832 2.00000000 :BAN00031: 31 0.617234 0.688502 2.00000000 :BAN00032: 32 0.653210 0.720836 2.00000000 :BAN00033: 33 0.670310 0.720836 2.00000000 :BAN00034: 34 0.670881 0.729751 2.00000000 :BAN00035: 35 0.691803 0.736772 2.00000000 :BAN00036: 36 0.692211 0.739471 2.00000000 :BAN00037: 37 0.746779 0.785986 0.00000000 :BAN00038: 38 0.751912 0.787433 0.00000000 :BAN00039: 39 0.776404 0.882784 0.00000000 :BAN00040: 40 0.776953 0.973486 0.00000000 :BAN00041: 41 0.898605 1.152174 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81615 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.720214 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9166 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230283 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377206904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.829 0.000 0.000 -103.829 :1S 001: 1S -513.047607946 Ry :2S 001: 2S -58.980124176 Ry :2PP001: 2P* -50.681656262 Ry :2P 001: 2P -49.764288050 Ry :3S 001: 3S -5.641087710 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.493 0.000 0.000 178.493 :1S 002: 1S -130.049658265 Ry :2S 002: 2S -9.057442078 Ry :2PP002: 2P* -5.858500601 Ry :2P 002: 2P -5.811011056 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252562 0.000000 14883.087778 14889.340340 :RTO002: 2 7.325633 0.000000 1886.295001 1893.620633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6729210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000676 :DIS : CHARGE DISTANCE ( 0.0001112 for atom 1 spin 1) 0.0000894 :BIG check (qbig,qrms,qtot) 0.371D-04 0.651D-04 0.894D-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 6.63542 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000218 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7746 Expected 0.8297 Next 0.9101 All 0.7981 :INFO : Bounds 0.334D-01 0.200D+00 0.110D+00 0.334D-01 :DIRM : MEMORY 2/8 RESCALE 2.647 RED 0.775 PRED 0.830 NEXT 0.910 :INFO : DMIXM and Projections 0.334D-01 0.910D+00 :DIRP : |BROYD|= 0.748D-04 |PRATT|= 0.213D-04 ANGLE= 1.9 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.630D-04 ANGLE= 5.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.597 0.000 0.000 11.597 partial forces :FOR002: 2.ATOM 8.178 0.000 0.000 -8.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.696 6.696 6.696 partial forces :FCA002: 2.ATOM -4.722 -4.722 -4.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.695530714 6.695530714 6.695530714 partial forces :FGL002: 2.ATOM -4.721570249 -4.721570249 -4.721570249 partial forces ------- FeSi.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87839 *10**21 V / m**2 V20 TOT/SRF= 2.49276 0.10908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43920 0.00000 0.00000 -1.43920 0.00000 0.00000 0.00000 -1.43920 0.00000 0.00000 -1.43920 0.00000 0.00000 0.00000 2.87839 0.00000 0.00000 2.87839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.06814 *10**21 V / m**2 V20 TOT/SRF= -2.65709 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53407 0.00000 0.00000 1.53407 0.00000 0.00000 0.00000 1.53407 0.00000 0.00000 1.53407 0.00000 0.00000 0.00000 -3.06814 0.00000 0.00000 -3.06814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.348 0.000 0.000 115.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.630 0.000 0.000 -186.630 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886195E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606205E-03 :DEN : DENSITY INTEGRALS = -5375.556840 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602426 -3.1602426 -3.1602426 -3.1562574 -3.1454179 :EIG00006: -3.1454179 -3.1454179 -3.1417425 -3.1417425 -3.1403914 :EIG00011: -3.1403914 -3.1403914 -0.1815081 0.2046130 0.2046130 :EIG00016: 0.2046130 0.4030872 0.4030872 0.4030872 0.5095249 :EIG00021: 0.5095249 0.5095249 0.5369412 0.5568092 0.5568092 :EIG00026: 0.5733105 0.5733105 0.5733105 0.6172341 0.6172341 :EIG00031: 0.6172341 0.7208362 0.7208362 0.7208362 0.7311893 :EIG00036: 0.7311893 0.7851809 0.7851809 0.7851809 0.9734877 :EIG00041: 0.9734877 0.9734877 1.0150062 1.0150062 1.0597852 :EIG00046: 1.0597852 1.0597852 1.1729527 1.2530379 1.2530379 :EIG00051: 1.2530379 1.3937333 1.3937333 1.3937333 1.4904373 :EIG00056: 1.5381925 1.5426510 1.5426510 1.5426510 1.8747684 :EIG00061: 1.8747684 2.0495491 2.0495491 2.0495491 2.1077819 :EIG00066: 2.1496032 2.1496032 2.2019348 2.2019348 2.2019348 :EIG00071: 2.3174451 2.3174452 2.3174452 2.4748208 2.4748208 :EIG00076: 2.4748208 2.5107410 2.5107410 2.5434620 2.5434620 :EIG00081: 2.5434620 2.7227847 2.7227847 2.7227847 2.7764657 :EIG00086: 2.8885289 2.8885289 2.8885289 2.9033182 2.9310349 :EIG00091: 2.9310349 2.9310349 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568580 0.599135 2.00000000 :BAN00027: 27 0.571198 0.623986 2.00000000 :BAN00028: 28 0.572080 0.624953 2.00000000 :BAN00029: 29 0.600376 0.682820 2.00000000 :BAN00030: 30 0.613458 0.683832 2.00000000 :BAN00031: 31 0.617234 0.688502 2.00000000 :BAN00032: 32 0.653210 0.720836 2.00000000 :BAN00033: 33 0.670310 0.720836 2.00000000 :BAN00034: 34 0.670881 0.729751 2.00000000 :BAN00035: 35 0.691803 0.736772 2.00000000 :BAN00036: 36 0.692211 0.739471 2.00000000 :BAN00037: 37 0.746779 0.785986 0.00000000 :BAN00038: 38 0.751912 0.787433 0.00000000 :BAN00039: 39 0.776404 0.882785 0.00000000 :BAN00040: 40 0.776953 0.973488 0.00000000 :BAN00041: 41 0.898606 1.152177 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81615 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.720343 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9166 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230305 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377192270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.768 0.000 0.000 -103.768 :1S 001: 1S -513.047600266 Ry :2S 001: 2S -58.980118136 Ry :2PP001: 2P* -50.681649924 Ry :2P 001: 2P -49.764281739 Ry :3S 001: 3S -5.641087333 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.456 0.000 0.000 178.456 :1S 002: 1S -130.049648213 Ry :2S 002: 2S -9.057434240 Ry :2PP002: 2P* -5.858492618 Ry :2P 002: 2P -5.811003082 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252581 0.000000 14883.087668 14889.340249 :RTO002: 2 7.325601 0.000000 1886.294980 1893.620581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6729145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0000928 for atom 1 spin 1) 0.0000725 :BIG check (qbig,qrms,qtot) 0.309D-04 0.532D-04 0.725D-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 6.63544 DISTAN 0.0000466 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000189 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.267D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8564 Expected 0.9101 Next 0.3013 All 0.8635 :INFO : Bounds 0.387D-01 0.200D+00 0.332D+00 0.387D-01 :DIRM : MEMORY 3/8 RESCALE 2.671 RED 0.856 PRED 0.910 NEXT 0.301 :INFO : DMIXM and Projections 0.387D-01 0.301D+00 :DIRP : |BROYD|= 0.403D-03 |PRATT|= 0.211D-04 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.631D-04 ANGLE= 5.4 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.580 0.000 0.000 11.580 partial forces :FOR002: 2.ATOM 8.174 0.000 0.000 -8.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.686 6.686 6.686 partial forces :FCA002: 2.ATOM -4.719 -4.719 -4.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.685715760 6.685715760 6.685715760 partial forces :FGL002: 2.ATOM -4.719260849 -4.719260849 -4.719260849 partial forces ------- FeSi.scf0 -------- --------- :ITE678:678. 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 = 0.64197E+00 :EFG001: EFG = 2.87541 *10**21 V / m**2 V20 TOT/SRF= 2.49018 0.10905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43771 0.00000 0.00000 -1.43771 0.00000 0.00000 0.00000 -1.43771 0.00000 0.00000 -1.43771 0.00000 0.00000 0.00000 2.87541 0.00000 0.00000 2.87541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06864 *10**21 V / m**2 V20 TOT/SRF= -2.65752 0.05526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53432 0.00000 0.00000 1.53432 0.00000 0.00000 0.00000 1.53432 0.00000 0.00000 1.53432 0.00000 0.00000 0.00000 -3.06864 0.00000 0.00000 -3.06864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.928 0.000 0.000 114.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.418 0.000 0.000 -186.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607339E-03 :DEN : DENSITY INTEGRALS = -5375.560723 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602326 -3.1602326 -3.1602326 -3.1562472 -3.1454120 :EIG00006: -3.1454120 -3.1454120 -3.1417365 -3.1417365 -3.1403853 :EIG00011: -3.1403853 -3.1403853 -0.1815013 0.2046216 0.2046216 :EIG00016: 0.2046216 0.4030888 0.4030888 0.4030888 0.5095324 :EIG00021: 0.5095324 0.5095324 0.5369447 0.5568131 0.5568131 :EIG00026: 0.5733107 0.5733107 0.5733107 0.6172356 0.6172356 :EIG00031: 0.6172356 0.7208395 0.7208395 0.7208395 0.7311913 :EIG00036: 0.7311913 0.7851876 0.7851876 0.7851876 0.9735010 :EIG00041: 0.9735010 0.9735010 1.0150151 1.0150151 1.0597916 :EIG00046: 1.0597916 1.0597916 1.1729582 1.2530377 1.2530377 :EIG00051: 1.2530377 1.3937394 1.3937394 1.3937394 1.4904486 :EIG00056: 1.5381944 1.5426619 1.5426619 1.5426619 1.8747742 :EIG00061: 1.8747742 2.0495597 2.0495597 2.0495597 2.1077863 :EIG00066: 2.1496116 2.1496116 2.2019466 2.2019466 2.2019466 :EIG00071: 2.3174501 2.3174501 2.3174501 2.4748239 2.4748239 :EIG00076: 2.4748239 2.5107508 2.5107508 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227896 2.7227896 2.7227896 2.7764686 :EIG00086: 2.8885326 2.8885326 2.8885326 2.9033263 2.9310439 :EIG00091: 2.9310439 2.9310439 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568582 0.599136 2.00000000 :BAN00027: 27 0.571200 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600379 0.682822 2.00000000 :BAN00030: 30 0.613460 0.683834 2.00000000 :BAN00031: 31 0.617236 0.688505 2.00000000 :BAN00032: 32 0.653214 0.720839 2.00000000 :BAN00033: 33 0.670314 0.720839 2.00000000 :BAN00034: 34 0.670885 0.729753 2.00000000 :BAN00035: 35 0.691808 0.736775 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746784 0.785991 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882793 0.00000000 :BAN00040: 40 0.776958 0.973501 0.00000000 :BAN00041: 41 0.898614 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.721018 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9165 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230394 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376829174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.439 0.000 0.000 -103.439 :1S 001: 1S -513.047549018 Ry :2S 001: 2S -58.980075859 Ry :2PP001: 2P* -50.681605977 Ry :2P 001: 2P -49.764237949 Ry :3S 001: 3S -5.641078528 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.265 0.000 0.000 178.265 :1S 002: 1S -130.049599007 Ry :2S 002: 2S -9.057395665 Ry :2PP002: 2P* -5.858453351 Ry :2P 002: 2P -5.810963862 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252693 0.000000 14883.087009 14889.339701 :RTO002: 2 7.325469 0.000000 1886.294879 1893.620348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6729472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0000258 for atom 1 spin 1) 0.0000203 :BIG check (qbig,qrms,qtot) 0.861D-05 0.149D-04 0.203D-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 6.63553 DISTAN 0.0000147 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000053 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2995 Expected 0.3013 Next 0.9938 All 0.2861 :INFO : Bounds 0.774D-01 0.200D+00 0.101D+00 0.774D-01 :DIRM : MEMORY 4/8 RESCALE 2.655 RED 0.300 PRED 0.301 NEXT 0.994 :INFO : DMIXM and Projections 0.774D-01 0.994D+00 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.132D-04 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.421D-04 |PRATT|= 0.361D-04 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.489 0.000 0.000 11.489 partial forces :FOR002: 2.ATOM 8.153 0.000 0.000 -8.153 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.633 6.633 6.633 partial forces :FCA002: 2.ATOM -4.707 -4.707 -4.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.633176889 6.633176889 6.633176889 partial forces :FGL002: 2.ATOM -4.707136494 -4.707136494 -4.707136494 partial forces ------- FeSi.scf0 -------- --------- :ITE679:679. 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 = 0.64197E+00 :EFG001: EFG = 2.87535 *10**21 V / m**2 V20 TOT/SRF= 2.49013 0.10905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43767 0.00000 0.00000 -1.43767 0.00000 0.00000 0.00000 -1.43767 0.00000 0.00000 -1.43767 0.00000 0.00000 0.00000 2.87535 0.00000 0.00000 2.87535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06868 *10**21 V / m**2 V20 TOT/SRF= -2.65755 0.05526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53434 0.00000 0.00000 1.53434 0.00000 0.00000 0.00000 1.53434 0.00000 0.00000 1.53434 0.00000 0.00000 0.00000 -3.06868 0.00000 0.00000 -3.06868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.923 0.000 0.000 114.923 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.422 0.000 0.000 -186.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607407E-03 :DEN : DENSITY INTEGRALS = -5375.560626 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602325 -3.1602325 -3.1602325 -3.1562472 -3.1454116 :EIG00006: -3.1454116 -3.1454116 -3.1417362 -3.1417362 -3.1403850 :EIG00011: -3.1403850 -3.1403850 -0.1815015 0.2046214 0.2046214 :EIG00016: 0.2046214 0.4030888 0.4030888 0.4030888 0.5095323 :EIG00021: 0.5095323 0.5095323 0.5369448 0.5568132 0.5568132 :EIG00026: 0.5733111 0.5733111 0.5733111 0.6172358 0.6172358 :EIG00031: 0.6172358 0.7208397 0.7208397 0.7208397 0.7311916 :EIG00036: 0.7311916 0.7851877 0.7851877 0.7851877 0.9735008 :EIG00041: 0.9735008 0.9735008 1.0150151 1.0150151 1.0597916 :EIG00046: 1.0597916 1.0597916 1.1729582 1.2530378 1.2530378 :EIG00051: 1.2530378 1.3937392 1.3937392 1.3937392 1.4904484 :EIG00056: 1.5381944 1.5426617 1.5426617 1.5426617 1.8747741 :EIG00061: 1.8747741 2.0495594 2.0495594 2.0495594 2.1077861 :EIG00066: 2.1496114 2.1496114 2.2019463 2.2019463 2.2019463 :EIG00071: 2.3174500 2.3174500 2.3174500 2.4748239 2.4748239 :EIG00076: 2.4748239 2.5107506 2.5107506 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227895 2.7227895 2.7227895 2.7764685 :EIG00086: 2.8885326 2.8885326 2.8885326 2.9033261 2.9310437 :EIG00091: 2.9310437 2.9310437 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568582 0.599137 2.00000000 :BAN00027: 27 0.571200 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600379 0.682822 2.00000000 :BAN00030: 30 0.613460 0.683834 2.00000000 :BAN00031: 31 0.617236 0.688505 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670885 0.729753 2.00000000 :BAN00035: 35 0.691808 0.736775 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746784 0.785992 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882793 0.00000000 :BAN00040: 40 0.776958 0.973501 0.00000000 :BAN00041: 41 0.898614 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4234 2.5929 2.1547 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4665 0.3717 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.720981 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9165 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230386 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376818681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3581395217 = 26.3084678702 sum_i Sigma_oo(i)*n(i)/2= 81.8326024599 *n/2= 81.952554525 :EORB -1.05673861258 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.434 0.000 0.000 -103.434 :1S 001: 1S -513.047550697 Ry :2S 001: 2S -58.980076704 Ry :2PP001: 2P* -50.681606943 Ry :2P 001: 2P -49.764238904 Ry :3S 001: 3S -5.641078300 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.267 0.000 0.000 178.267 :1S 002: 1S -130.049601432 Ry :2S 002: 2S -9.057397058 Ry :2PP002: 2P* -5.858454820 Ry :2P 002: 2P -5.810965326 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252691 0.000000 14883.087034 14889.339725 :RTO002: 2 7.325474 0.000000 1886.294888 1893.620362 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6729507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0000233 for atom 1 spin 1) 0.0000179 :BIG check (qbig,qrms,qtot) 0.775D-05 0.132D-04 0.179D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63553 DISTAN 0.0000131 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8918 Expected 0.9938 Next 0.0789 All 0.8950 :INFO : Bounds 0.865D-01 0.200D+00 0.127D+01 0.865D-01 :DIRM : MEMORY 5/8 RESCALE 2.646 RED 0.892 PRED 0.994 NEXT 0.079 :INFO : DMIXM and Projections 0.865D-01 0.789D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.131D-04 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.361D-04 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.489 0.000 0.000 11.489 partial forces :FOR002: 2.ATOM 8.155 0.000 0.000 -8.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.633 6.633 6.633 partial forces :FCA002: 2.ATOM -4.708 -4.708 -4.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.633176889 6.633176889 6.633176889 partial forces :FGL002: 2.ATOM -4.708291194 -4.708291194 -4.708291194 partial forces ------- FeSi.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87481 *10**21 V / m**2 V20 TOT/SRF= 2.48966 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43741 0.00000 0.00000 -1.43741 0.00000 0.00000 0.00000 -1.43741 0.00000 0.00000 -1.43741 0.00000 0.00000 0.00000 2.87481 0.00000 0.00000 2.87481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06894 *10**21 V / m**2 V20 TOT/SRF= -2.65778 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 -3.06894 0.00000 0.00000 -3.06894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.878 0.000 0.000 114.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.449 0.000 0.000 -186.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607974E-03 :DEN : DENSITY INTEGRALS = -5375.559577 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602344 -3.1602344 -3.1602344 -3.1562491 -3.1454116 :EIG00006: -3.1454116 -3.1454116 -3.1417362 -3.1417362 -3.1403850 :EIG00011: -3.1403850 -3.1403850 -0.1815029 0.2046196 0.2046196 :EIG00016: 0.2046196 0.4030890 0.4030890 0.4030890 0.5095309 :EIG00021: 0.5095309 0.5095309 0.5369447 0.5568127 0.5568127 :EIG00026: 0.5733123 0.5733123 0.5733123 0.6172362 0.6172362 :EIG00031: 0.6172362 0.7208396 0.7208396 0.7208396 0.7311923 :EIG00036: 0.7311923 0.7851867 0.7851867 0.7851867 0.9734982 :EIG00041: 0.9734982 0.9734982 1.0150136 1.0150136 1.0597908 :EIG00046: 1.0597908 1.0597908 1.1729580 1.2530384 1.2530384 :EIG00051: 1.2530384 1.3937380 1.3937380 1.3937380 1.4904464 :EIG00056: 1.5381944 1.5426598 1.5426598 1.5426598 1.8747730 :EIG00061: 1.8747730 2.0495573 2.0495573 2.0495573 2.1077847 :EIG00066: 2.1496096 2.1496096 2.2019439 2.2019439 2.2019439 :EIG00071: 2.3174493 2.3174493 2.3174493 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107488 2.5107488 2.5434639 2.5434639 :EIG00081: 2.5434639 2.7227889 2.7227889 2.7227889 2.7764686 :EIG00086: 2.8885323 2.8885323 2.8885323 2.9033249 2.9310419 :EIG00091: 2.9310419 2.9310419 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599137 2.00000000 :BAN00027: 27 0.571200 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600379 0.682823 2.00000000 :BAN00030: 30 0.613460 0.683835 2.00000000 :BAN00031: 31 0.617236 0.688505 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670885 0.729754 2.00000000 :BAN00035: 35 0.691808 0.736776 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746784 0.785991 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882792 0.00000000 :BAN00040: 40 0.776958 0.973498 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.656156 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231495 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379342445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.398 0.000 0.000 -103.398 :1S 001: 1S -513.047568884 Ry :2S 001: 2S -58.980087879 Ry :2PP001: 2P* -50.681619153 Ry :2P 001: 2P -49.764251020 Ry :3S 001: 3S -5.641079190 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.287 0.000 0.000 178.287 :1S 002: 1S -130.049619526 Ry :2S 002: 2S -9.057407215 Ry :2PP002: 2P* -5.858465556 Ry :2P 002: 2P -5.810976035 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252543 0.000000 14883.087275 14889.339818 :RTO002: 2 7.324989 0.000000 1886.294961 1893.619950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0005197 for atom 1 spin 1) 0.0002959 :BIG check (qbig,qrms,qtot) 0.173D-03 0.262D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63555 DISTAN 0.0001179 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000888 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 14.6347 Expected 0.0789 Next 0.0572 All 17.5977 :INFO : Bounds 0.433D-01 0.200D+00 0.175D+01 0.433D-01 :DIRM : MEMORY 6/8 RESCALE 2.747 RED 14.635 PRED 0.079 NEXT 0.057 :INFO : DMIXM and Projections 0.433D-01 0.572D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.613D-04 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.319D-03 ANGLE= 87.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.480 0.000 0.000 11.480 partial forces :FOR002: 2.ATOM 8.162 0.000 0.000 -8.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.628 6.628 6.628 partial forces :FCA002: 2.ATOM -4.712 -4.712 -4.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.627980737 6.627980737 6.627980737 partial forces :FGL002: 2.ATOM -4.712332646 -4.712332646 -4.712332646 partial forces ------- FeSi.scf0 -------- --------- :ITE681:681. 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 = 0.64197E+00 :EFG001: EFG = 2.87531 *10**21 V / m**2 V20 TOT/SRF= 2.49009 0.10905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43766 0.00000 0.00000 -1.43766 0.00000 0.00000 0.00000 -1.43766 0.00000 0.00000 -1.43766 0.00000 0.00000 0.00000 2.87531 0.00000 0.00000 2.87531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06869 *10**21 V / m**2 V20 TOT/SRF= -2.65756 0.05526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53434 0.00000 0.00000 1.53434 0.00000 0.00000 0.00000 1.53434 0.00000 0.00000 1.53434 0.00000 0.00000 0.00000 -3.06869 0.00000 0.00000 -3.06869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.923 0.000 0.000 114.923 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.424 0.000 0.000 -186.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607430E-03 :DEN : DENSITY INTEGRALS = -5375.560462 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602334 -3.1602334 -3.1602334 -3.1562481 -3.1454126 :EIG00006: -3.1454126 -3.1454126 -3.1417371 -3.1417371 -3.1403859 :EIG00011: -3.1403859 -3.1403859 -0.1815016 0.2046213 0.2046213 :EIG00016: 0.2046213 0.4030887 0.4030887 0.4030887 0.5095319 :EIG00021: 0.5095319 0.5095319 0.5369444 0.5568128 0.5568128 :EIG00026: 0.5733106 0.5733106 0.5733106 0.6172354 0.6172354 :EIG00031: 0.6172354 0.7208391 0.7208391 0.7208391 0.7311909 :EIG00036: 0.7311909 0.7851870 0.7851870 0.7851870 0.9735003 :EIG00041: 0.9735003 0.9735003 1.0150146 1.0150146 1.0597912 :EIG00046: 1.0597912 1.0597912 1.1729580 1.2530377 1.2530377 :EIG00051: 1.2530377 1.3937392 1.3937392 1.3937392 1.4904482 :EIG00056: 1.5381943 1.5426615 1.5426615 1.5426615 1.8747740 :EIG00061: 1.8747740 2.0495593 2.0495593 2.0495593 2.1077860 :EIG00066: 2.1496113 2.1496113 2.2019462 2.2019462 2.2019462 :EIG00071: 2.3174499 2.3174499 2.3174499 2.4748239 2.4748239 :EIG00076: 2.4748239 2.5107505 2.5107505 2.5434639 2.5434639 :EIG00081: 2.5434639 2.7227894 2.7227894 2.7227894 2.7764686 :EIG00086: 2.8885324 2.8885324 2.8885324 2.9033260 2.9310435 :EIG00091: 2.9310435 2.9310435 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568582 0.599136 2.00000000 :BAN00027: 27 0.571200 0.623988 2.00000000 :BAN00028: 28 0.572081 0.624955 2.00000000 :BAN00029: 29 0.600379 0.682822 2.00000000 :BAN00030: 30 0.613460 0.683833 2.00000000 :BAN00031: 31 0.617235 0.688504 2.00000000 :BAN00032: 32 0.653213 0.720839 2.00000000 :BAN00033: 33 0.670314 0.720839 2.00000000 :BAN00034: 34 0.670885 0.729752 2.00000000 :BAN00035: 35 0.691808 0.736775 2.00000000 :BAN00036: 36 0.692214 0.739474 2.00000000 :BAN00037: 37 0.746784 0.785991 0.00000000 :BAN00038: 38 0.751917 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882793 0.00000000 :BAN00040: 40 0.776958 0.973500 0.00000000 :BAN00041: 41 0.898613 1.152188 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.656447 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231550 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379354529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.435 0.000 0.000 -103.435 :1S 001: 1S -513.047553412 Ry :2S 001: 2S -58.980078935 Ry :2PP001: 2P* -50.681609253 Ry :2P 001: 2P -49.764241207 Ry :3S 001: 3S -5.641079301 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.269 0.000 0.000 178.269 :1S 002: 1S -130.049602236 Ry :2S 002: 2S -9.057397475 Ry :2PP002: 2P* -5.858455265 Ry :2P 002: 2P -5.810965770 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252562 0.000000 14883.087061 14889.339623 :RTO002: 2 7.324956 0.000000 1886.294892 1893.619848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000632 :DIS : CHARGE DISTANCE ( 0.0005214 for atom 1 spin 1) 0.0002923 :BIG check (qbig,qrms,qtot) 0.174D-03 0.263D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63553 DISTAN 0.0001218 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000884 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.283D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0141 Expected 0.0572 Next 0.0042 All 0.9968 :INFO : Bounds 0.434D-01 0.200D+00 0.241D+02 0.434D-01 :DIRM : MEMORY 7/8 RESCALE 2.827 RED 1.014 PRED 0.057 NEXT 0.004 :INFO : DMIXM and Projections 0.434D-01 0.416D-02 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.653D-04 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.336D-03 |PRATT|= 0.319D-03 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.488 0.000 0.000 11.488 partial forces :FOR002: 2.ATOM 8.155 0.000 0.000 -8.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.633 6.633 6.633 partial forces :FCA002: 2.ATOM -4.708 -4.708 -4.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.632599539 6.632599539 6.632599539 partial forces :FGL002: 2.ATOM -4.708291194 -4.708291194 -4.708291194 partial forces ------- FeSi.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87485 *10**21 V / m**2 V20 TOT/SRF= 2.48969 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43742 0.00000 0.00000 -1.43742 0.00000 0.00000 0.00000 -1.43742 0.00000 0.00000 -1.43742 0.00000 0.00000 0.00000 2.87485 0.00000 0.00000 2.87485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06894 *10**21 V / m**2 V20 TOT/SRF= -2.65778 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 -3.06894 0.00000 0.00000 -3.06894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.883 0.000 0.000 114.883 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.451 0.000 0.000 -186.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607972E-03 :DEN : DENSITY INTEGRALS = -5375.559560 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602345 -3.1602345 -3.1602345 -3.1562492 -3.1454116 :EIG00006: -3.1454116 -3.1454116 -3.1417362 -3.1417362 -3.1403850 :EIG00011: -3.1403850 -3.1403850 -0.1815029 0.2046195 0.2046195 :EIG00016: 0.2046195 0.4030889 0.4030889 0.4030889 0.5095308 :EIG00021: 0.5095308 0.5095308 0.5369447 0.5568127 0.5568127 :EIG00026: 0.5733123 0.5733123 0.5733123 0.6172362 0.6172362 :EIG00031: 0.6172362 0.7208395 0.7208395 0.7208395 0.7311923 :EIG00036: 0.7311923 0.7851866 0.7851866 0.7851866 0.9734982 :EIG00041: 0.9734982 0.9734982 1.0150135 1.0150135 1.0597908 :EIG00046: 1.0597908 1.0597908 1.1729579 1.2530384 1.2530384 :EIG00051: 1.2530384 1.3937379 1.3937379 1.3937379 1.4904463 :EIG00056: 1.5381943 1.5426597 1.5426597 1.5426597 1.8747730 :EIG00061: 1.8747730 2.0495573 2.0495573 2.0495573 2.1077847 :EIG00066: 2.1496096 2.1496096 2.2019438 2.2019438 2.2019438 :EIG00071: 2.3174493 2.3174493 2.3174493 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107488 2.5107488 2.5434639 2.5434639 :EIG00081: 2.5434639 2.7227889 2.7227889 2.7227889 2.7764686 :EIG00086: 2.8885323 2.8885323 2.8885323 2.9033248 2.9310419 :EIG00091: 2.9310419 2.9310419 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599137 2.00000000 :BAN00027: 27 0.571200 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600379 0.682823 2.00000000 :BAN00030: 30 0.613460 0.683835 2.00000000 :BAN00031: 31 0.617236 0.688505 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670885 0.729754 2.00000000 :BAN00035: 35 0.691808 0.736776 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746784 0.785991 0.00000000 :BAN00038: 38 0.751917 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882792 0.00000000 :BAN00040: 40 0.776958 0.973498 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.656138 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231494 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379344427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.401 0.000 0.000 -103.401 :1S 001: 1S -513.047569142 Ry :2S 001: 2S -58.980088108 Ry :2PP001: 2P* -50.681619389 Ry :2P 001: 2P -49.764251255 Ry :3S 001: 3S -5.641079240 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.288 0.000 0.000 178.288 :1S 002: 1S -130.049619598 Ry :2S 002: 2S -9.057407349 Ry :2PP002: 2P* -5.858465685 Ry :2P 002: 2P -5.810976164 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252542 0.000000 14883.087279 14889.339822 :RTO002: 2 7.324989 0.000000 1886.294960 1893.619950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0005193 for atom 1 spin 1) 0.0002959 :BIG check (qbig,qrms,qtot) 0.173D-03 0.262D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63555 DISTAN 0.0001179 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000888 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9866 Expected 0.0042 Next 0.0049 All 1.0028 :INFO : Bounds 0.433D-01 0.200D+00 0.203D+02 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 2.897 RED 0.987 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.433D-01 0.492D-02 :DIRP : |BROYD|= 0.186D-05 |PRATT|= 0.647D-04 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.844D-05 |PRATT|= 0.320D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.482 0.000 0.000 11.482 partial forces :FOR002: 2.ATOM 8.163 0.000 0.000 -8.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.629 6.629 6.629 partial forces :FCA002: 2.ATOM -4.713 -4.713 -4.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.629135437 6.629135437 6.629135437 partial forces :FGL002: 2.ATOM -4.712909996 -4.712909996 -4.712909996 partial forces ------- FeSi.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87478 *10**21 V / m**2 V20 TOT/SRF= 2.48963 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43739 0.00000 0.00000 -1.43739 0.00000 0.00000 0.00000 -1.43739 0.00000 0.00000 -1.43739 0.00000 0.00000 0.00000 2.87478 0.00000 0.00000 2.87478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06894 *10**21 V / m**2 V20 TOT/SRF= -2.65778 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 1.53447 0.00000 0.00000 1.53447 0.00000 0.00000 0.00000 -3.06894 0.00000 0.00000 -3.06894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.874 0.000 0.000 114.874 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.450 0.000 0.000 -186.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607966E-03 :DEN : DENSITY INTEGRALS = -5375.559532 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602344 -3.1602344 -3.1602344 -3.1562491 -3.1454119 :EIG00006: -3.1454119 -3.1454119 -3.1417364 -3.1417364 -3.1403852 :EIG00011: -3.1403852 -3.1403852 -0.1815029 0.2046195 0.2046195 :EIG00016: 0.2046195 0.4030889 0.4030889 0.4030889 0.5095308 :EIG00021: 0.5095308 0.5095308 0.5369447 0.5568126 0.5568126 :EIG00026: 0.5733122 0.5733122 0.5733122 0.6172361 0.6172361 :EIG00031: 0.6172361 0.7208395 0.7208395 0.7208395 0.7311921 :EIG00036: 0.7311921 0.7851866 0.7851866 0.7851866 0.9734981 :EIG00041: 0.9734981 0.9734981 1.0150135 1.0150135 1.0597907 :EIG00046: 1.0597907 1.0597907 1.1729579 1.2530384 1.2530384 :EIG00051: 1.2530384 1.3937379 1.3937379 1.3937379 1.4904464 :EIG00056: 1.5381943 1.5426597 1.5426597 1.5426597 1.8747729 :EIG00061: 1.8747729 2.0495573 2.0495573 2.0495573 2.1077846 :EIG00066: 2.1496096 2.1496096 2.2019438 2.2019438 2.2019438 :EIG00071: 2.3174493 2.3174493 2.3174493 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107488 2.5107488 2.5434639 2.5434639 :EIG00081: 2.5434639 2.7227889 2.7227889 2.7227889 2.7764686 :EIG00086: 2.8885323 2.8885323 2.8885323 2.9033248 2.9310419 :EIG00091: 2.9310419 2.9310419 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599137 2.00000000 :BAN00027: 27 0.571200 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600379 0.682823 2.00000000 :BAN00030: 30 0.613460 0.683835 2.00000000 :BAN00031: 31 0.617236 0.688505 2.00000000 :BAN00032: 32 0.653214 0.720839 2.00000000 :BAN00033: 33 0.670314 0.720839 2.00000000 :BAN00034: 34 0.670885 0.729753 2.00000000 :BAN00035: 35 0.691808 0.736775 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746784 0.785991 0.00000000 :BAN00038: 38 0.751917 0.787438 0.00000000 :BAN00039: 39 0.776409 0.882792 0.00000000 :BAN00040: 40 0.776958 0.973498 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.656190 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231494 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379350093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.396 0.000 0.000 -103.396 :1S 001: 1S -513.047569484 Ry :2S 001: 2S -58.980088336 Ry :2PP001: 2P* -50.681619631 Ry :2P 001: 2P -49.764251497 Ry :3S 001: 3S -5.641079372 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.288 0.000 0.000 178.288 :1S 002: 1S -130.049620206 Ry :2S 002: 2S -9.057407537 Ry :2PP002: 2P* -5.858465903 Ry :2P 002: 2P -5.810976381 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252542 0.000000 14883.087278 14889.339820 :RTO002: 2 7.324989 0.000000 1886.294964 1893.619953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0005187 for atom 1 spin 1) 0.0002955 :BIG check (qbig,qrms,qtot) 0.173D-03 0.262D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63555 DISTAN 0.0001178 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000887 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9988 Expected 0.0049 Next 0.0019 All 0.9986 :INFO : Bounds 0.433D-01 0.200D+00 0.540D+02 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 3.002 RED 0.999 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.433D-01 0.185D-02 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.670D-04 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.483D-04 |PRATT|= 0.320D-03 ANGLE= 134.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.478 0.000 0.000 11.478 partial forces :FOR002: 2.ATOM 8.162 0.000 0.000 -8.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.627 6.627 6.627 partial forces :FCA002: 2.ATOM -4.712 -4.712 -4.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.626826036 6.626826036 6.626826036 partial forces :FGL002: 2.ATOM -4.712332646 -4.712332646 -4.712332646 partial forces ------- FeSi.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87513 *10**21 V / m**2 V20 TOT/SRF= 2.48993 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43756 0.00000 0.00000 -1.43756 0.00000 0.00000 0.00000 -1.43756 0.00000 0.00000 -1.43756 0.00000 0.00000 0.00000 2.87513 0.00000 0.00000 2.87513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06892 *10**21 V / m**2 V20 TOT/SRF= -2.65776 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53446 0.00000 0.00000 1.53446 0.00000 0.00000 0.00000 1.53446 0.00000 0.00000 1.53446 0.00000 0.00000 0.00000 -3.06892 0.00000 0.00000 -3.06892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.912 0.000 0.000 114.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.453 0.000 0.000 -186.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607991E-03 :DEN : DENSITY INTEGRALS = -5375.559723 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602344 -3.1602344 -3.1602344 -3.1562491 -3.1454104 :EIG00006: -3.1454104 -3.1454104 -3.1417349 -3.1417349 -3.1403838 :EIG00011: -3.1403838 -3.1403838 -0.1815029 0.2046196 0.2046196 :EIG00016: 0.2046196 0.4030890 0.4030890 0.4030890 0.5095309 :EIG00021: 0.5095309 0.5095309 0.5369447 0.5568130 0.5568130 :EIG00026: 0.5733130 0.5733130 0.5733130 0.6172368 0.6172368 :EIG00031: 0.6172368 0.7208401 0.7208401 0.7208401 0.7311934 :EIG00036: 0.7311934 0.7851871 0.7851871 0.7851871 0.9734983 :EIG00041: 0.9734983 0.9734983 1.0150139 1.0150139 1.0597914 :EIG00046: 1.0597914 1.0597914 1.1729580 1.2530386 1.2530386 :EIG00051: 1.2530386 1.3937380 1.3937380 1.3937380 1.4904462 :EIG00056: 1.5381944 1.5426600 1.5426600 1.5426600 1.8747731 :EIG00061: 1.8747731 2.0495574 2.0495574 2.0495574 2.1077847 :EIG00066: 2.1496096 2.1496096 2.2019438 2.2019438 2.2019438 :EIG00071: 2.3174494 2.3174494 2.3174494 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107488 2.5107488 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227890 2.7227890 2.7227890 2.7764687 :EIG00086: 2.8885325 2.8885325 2.8885325 2.9033247 2.9310420 :EIG00091: 2.9310420 2.9310420 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599138 2.00000000 :BAN00027: 27 0.571201 0.623989 2.00000000 :BAN00028: 28 0.572083 0.624956 2.00000000 :BAN00029: 29 0.600380 0.682824 2.00000000 :BAN00030: 30 0.613461 0.683836 2.00000000 :BAN00031: 31 0.617237 0.688506 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670886 0.729755 2.00000000 :BAN00035: 35 0.691808 0.736776 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746785 0.785991 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776410 0.882793 0.00000000 :BAN00040: 40 0.776959 0.973498 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.655898 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231496 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379306468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.418 0.000 0.000 -103.418 :1S 001: 1S -513.047567005 Ry :2S 001: 2S -58.980086469 Ry :2PP001: 2P* -50.681617681 Ry :2P 001: 2P -49.764249554 Ry :3S 001: 3S -5.641078337 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.290 0.000 0.000 178.290 :1S 002: 1S -130.049617197 Ry :2S 002: 2S -9.057406551 Ry :2PP002: 2P* -5.858464773 Ry :2P 002: 2P -5.810975257 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252544 0.000000 14883.087285 14889.339829 :RTO002: 2 7.324992 0.000000 1886.294946 1893.619937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000735 :DIS : CHARGE DISTANCE ( 0.0005240 for atom 1 spin 1) 0.0002988 :BIG check (qbig,qrms,qtot) 0.175D-03 0.265D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63554 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000896 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0080 Expected 0.0019 Next 0.0037 All 1.0099 :INFO : Bounds 0.429D-01 0.200D+00 0.273D+02 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 3.124 RED 1.008 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.429D-01 0.366D-02 :DIRP : |BROYD|= 0.710D-05 |PRATT|= 0.695D-04 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.275D-04 |PRATT|= 0.321D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.494 0.000 0.000 11.494 partial forces :FOR002: 2.ATOM 8.163 0.000 0.000 -8.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.636 6.636 6.636 partial forces :FCA002: 2.ATOM -4.713 -4.713 -4.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.636063640 6.636063640 6.636063640 partial forces :FGL002: 2.ATOM -4.712909996 -4.712909996 -4.712909996 partial forces ------- FeSi.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87495 *10**21 V / m**2 V20 TOT/SRF= 2.48978 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43747 0.00000 0.00000 -1.43747 0.00000 0.00000 0.00000 -1.43747 0.00000 0.00000 -1.43747 0.00000 0.00000 0.00000 2.87495 0.00000 0.00000 2.87495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06893 *10**21 V / m**2 V20 TOT/SRF= -2.65777 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53446 0.00000 0.00000 1.53446 0.00000 0.00000 0.00000 1.53446 0.00000 0.00000 1.53446 0.00000 0.00000 0.00000 -3.06893 0.00000 0.00000 -3.06893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.906 0.000 0.000 114.906 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.452 0.000 0.000 -186.452 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607991E-03 :DEN : DENSITY INTEGRALS = -5375.559661 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602341 -3.1602341 -3.1602341 -3.1562488 -3.1454109 :EIG00006: -3.1454109 -3.1454109 -3.1417354 -3.1417354 -3.1403843 :EIG00011: -3.1403843 -3.1403843 -0.1815030 0.2046195 0.2046195 :EIG00016: 0.2046195 0.4030890 0.4030890 0.4030890 0.5095310 :EIG00021: 0.5095310 0.5095310 0.5369449 0.5568129 0.5568129 :EIG00026: 0.5733128 0.5733128 0.5733128 0.6172366 0.6172366 :EIG00031: 0.6172366 0.7208400 0.7208400 0.7208400 0.7311929 :EIG00036: 0.7311929 0.7851871 0.7851871 0.7851871 0.9734983 :EIG00041: 0.9734983 0.9734983 1.0150138 1.0150138 1.0597911 :EIG00046: 1.0597911 1.0597911 1.1729580 1.2530385 1.2530385 :EIG00051: 1.2530385 1.3937379 1.3937379 1.3937379 1.4904463 :EIG00056: 1.5381944 1.5426598 1.5426598 1.5426598 1.8747730 :EIG00061: 1.8747730 2.0495573 2.0495573 2.0495573 2.1077847 :EIG00066: 2.1496096 2.1496096 2.2019437 2.2019437 2.2019437 :EIG00071: 2.3174493 2.3174493 2.3174493 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107487 2.5107487 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227890 2.7227890 2.7227890 2.7764686 :EIG00086: 2.8885324 2.8885324 2.8885324 2.9033248 2.9310419 :EIG00091: 2.9310419 2.9310419 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599137 2.00000000 :BAN00027: 27 0.571201 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600380 0.682823 2.00000000 :BAN00030: 30 0.613460 0.683835 2.00000000 :BAN00031: 31 0.617237 0.688506 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670886 0.729754 2.00000000 :BAN00035: 35 0.691808 0.736776 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746785 0.785991 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776410 0.882793 0.00000000 :BAN00040: 40 0.776959 0.973498 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4249 2.5918 2.1540 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3722 6.1707 0.6270 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.656063 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1578 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4309 0.1574 0.5671 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.231494 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379315824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3663931228 = 26.3091384601 sum_i Sigma_oo(i)*n(i)/2= 81.8382027106 *n/2= 81.9602673286 :EORB -1.05657962104 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.416 0.000 0.000 -103.416 :1S 001: 1S -513.047567724 Ry :2S 001: 2S -58.980087034 Ry :2PP001: 2P* -50.681618270 Ry :2P 001: 2P -49.764250141 Ry :3S 001: 3S -5.641078572 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.290 0.000 0.000 178.290 :1S 002: 1S -130.049618247 Ry :2S 002: 2S -9.057407068 Ry :2PP002: 2P* -5.858465328 Ry :2P 002: 2P -5.810975810 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252543 0.000000 14883.087266 14889.339809 :RTO002: 2 7.324992 0.000000 1886.294949 1893.619941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6739883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000737 :DIS : CHARGE DISTANCE ( 0.0005225 for atom 1 spin 1) 0.0002981 :BIG check (qbig,qrms,qtot) 0.174D-03 0.264D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63555 DISTAN 0.0001180 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000892 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9959 Expected 0.0037 Next 0.0025 All 0.9960 :INFO : Bounds 0.431D-01 0.200D+00 0.404D+02 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.240 RED 0.996 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.431D-01 0.247D-02 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.720D-04 ANGLE= 142.9 DEGREES :DIRB : |BROYD|= 0.819D-04 |PRATT|= 0.321D-03 ANGLE= 140.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.725910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.490 0.000 0.000 11.490 partial forces :FOR002: 2.ATOM 8.162 0.000 0.000 -8.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.634 6.634 6.634 partial forces :FCA002: 2.ATOM -4.712 -4.712 -4.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.633754239 6.633754239 6.633754239 partial forces :FGL002: 2.ATOM -4.712332646 -4.712332646 -4.712332646 partial forces ------- FeSi.scf0 -------- --------- :ITE686:686. 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 = 0.64197E+00 :EFG001: EFG = 2.87550 *10**21 V / m**2 V20 TOT/SRF= 2.49025 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43775 0.00000 0.00000 -1.43775 0.00000 0.00000 0.00000 -1.43775 0.00000 0.00000 -1.43775 0.00000 0.00000 0.00000 2.87550 0.00000 0.00000 2.87550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06889 *10**21 V / m**2 V20 TOT/SRF= -2.65774 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 -3.06889 0.00000 0.00000 -3.06889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.898 0.000 0.000 114.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.455 0.000 0.000 -186.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607945E-03 :DEN : DENSITY INTEGRALS = -5375.559820 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602349 -3.1602349 -3.1602349 -3.1562496 -3.1454090 :EIG00006: -3.1454090 -3.1454090 -3.1417335 -3.1417335 -3.1403824 :EIG00011: -3.1403824 -3.1403824 -0.1815030 0.2046196 0.2046196 :EIG00016: 0.2046196 0.4030890 0.4030890 0.4030890 0.5095309 :EIG00021: 0.5095309 0.5095309 0.5369445 0.5568131 0.5568131 :EIG00026: 0.5733136 0.5733136 0.5733136 0.6172375 0.6172375 :EIG00031: 0.6172375 0.7208406 0.7208406 0.7208406 0.7311946 :EIG00036: 0.7311946 0.7851873 0.7851873 0.7851873 0.9734984 :EIG00041: 0.9734984 0.9734984 1.0150142 1.0150142 1.0597920 :EIG00046: 1.0597920 1.0597920 1.1729580 1.2530387 1.2530387 :EIG00051: 1.2530387 1.3937380 1.3937380 1.3937380 1.4904460 :EIG00056: 1.5381943 1.5426602 1.5426602 1.5426602 1.8747732 :EIG00061: 1.8747732 2.0495574 2.0495574 2.0495574 2.1077845 :EIG00066: 2.1496096 2.1496096 2.2019437 2.2019437 2.2019437 :EIG00071: 2.3174494 2.3174494 2.3174494 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107488 2.5107488 2.5434641 2.5434641 :EIG00081: 2.5434641 2.7227892 2.7227892 2.7227892 2.7764688 :EIG00086: 2.8885325 2.8885325 2.8885325 2.9033245 2.9310420 :EIG00091: 2.9310420 2.9310420 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568584 0.599138 2.00000000 :BAN00027: 27 0.571201 0.623990 2.00000000 :BAN00028: 28 0.572083 0.624956 2.00000000 :BAN00029: 29 0.600380 0.682825 2.00000000 :BAN00030: 30 0.613461 0.683837 2.00000000 :BAN00031: 31 0.617237 0.688507 2.00000000 :BAN00032: 32 0.653214 0.720841 2.00000000 :BAN00033: 33 0.670316 0.720841 2.00000000 :BAN00034: 34 0.670886 0.729756 2.00000000 :BAN00035: 35 0.691808 0.736777 2.00000000 :BAN00036: 36 0.692216 0.739476 2.00000000 :BAN00037: 37 0.746785 0.785992 0.00000000 :BAN00038: 38 0.751918 0.787439 0.00000000 :BAN00039: 39 0.776411 0.882793 0.00000000 :BAN00040: 40 0.776959 0.973498 0.00000000 :BAN00041: 41 0.898614 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4236 2.5921 2.1554 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4665 0.3718 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.682942 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232726 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377944113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.406 0.000 0.000 -103.406 :1S 001: 1S -513.047565586 Ry :2S 001: 2S -58.980084989 Ry :2PP001: 2P* -50.681616197 Ry :2P 001: 2P -49.764248071 Ry :3S 001: 3S -5.641077503 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.292 0.000 0.000 178.292 :1S 002: 1S -130.049617444 Ry :2S 002: 2S -9.057406464 Ry :2PP002: 2P* -5.858464712 Ry :2P 002: 2P -5.810975195 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252405 0.000000 14883.087341 14889.339747 :RTO002: 2 7.325137 0.000000 1886.294954 1893.620091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6730363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0001294 for atom 1 spin 1) 0.0000755 :BIG check (qbig,qrms,qtot) 0.431D-04 0.656D-04 0.755D-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 6.63553 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000316 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4725 Expected 0.0025 Next 0.0268 All 0.3679 :INFO : Bounds 0.862D-01 0.200D+00 0.373D+01 0.862D-01 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.473 PRED 0.002 NEXT 0.027 :INFO : DMIXM and Projections 0.862D-01 0.268D-01 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.826D-04 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.950D-04 |PRATT|= 0.236D-03 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.492 0.000 0.000 11.492 partial forces :FOR002: 2.ATOM 8.163 0.000 0.000 -8.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.635 6.635 6.635 partial forces :FCA002: 2.ATOM -4.713 -4.713 -4.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.634908939 6.634908939 6.634908939 partial forces :FGL002: 2.ATOM -4.712909996 -4.712909996 -4.712909996 partial forces ------- FeSi.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.87499 *10**21 V / m**2 V20 TOT/SRF= 2.48981 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43749 0.00000 0.00000 -1.43749 0.00000 0.00000 0.00000 -1.43749 0.00000 0.00000 -1.43749 0.00000 0.00000 0.00000 2.87499 0.00000 0.00000 2.87499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06890 *10**21 V / m**2 V20 TOT/SRF= -2.65775 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 -3.06890 0.00000 0.00000 -3.06890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.896 0.000 0.000 114.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.447 0.000 0.000 -186.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607916E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607916E-03 :DEN : DENSITY INTEGRALS = -5375.559808 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602337 -3.1602337 -3.1602337 -3.1562484 -3.1454107 :EIG00006: -3.1454107 -3.1454107 -3.1417352 -3.1417352 -3.1403841 :EIG00011: -3.1403841 -3.1403841 -0.1815028 0.2046198 0.2046198 :EIG00016: 0.2046198 0.4030890 0.4030890 0.4030890 0.5095313 :EIG00021: 0.5095313 0.5095313 0.5369450 0.5568131 0.5568131 :EIG00026: 0.5733127 0.5733127 0.5733127 0.6172366 0.6172366 :EIG00031: 0.6172366 0.7208401 0.7208401 0.7208401 0.7311930 :EIG00036: 0.7311930 0.7851873 0.7851873 0.7851873 0.9734987 :EIG00041: 0.9734987 0.9734987 1.0150141 1.0150141 1.0597913 :EIG00046: 1.0597913 1.0597913 1.1729581 1.2530385 1.2530385 :EIG00051: 1.2530385 1.3937381 1.3937381 1.3937381 1.4904466 :EIG00056: 1.5381944 1.5426601 1.5426601 1.5426601 1.8747731 :EIG00061: 1.8747731 2.0495576 2.0495576 2.0495576 2.1077849 :EIG00066: 2.1496098 2.1496098 2.2019441 2.2019441 2.2019441 :EIG00071: 2.3174494 2.3174494 2.3174494 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107490 2.5107490 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227891 2.7227891 2.7227891 2.7764686 :EIG00086: 2.8885325 2.8885325 2.8885325 2.9033250 2.9310422 :EIG00091: 2.9310422 2.9310422 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599137 2.00000000 :BAN00027: 27 0.571201 0.623989 2.00000000 :BAN00028: 28 0.572082 0.624956 2.00000000 :BAN00029: 29 0.600380 0.682823 2.00000000 :BAN00030: 30 0.613461 0.683835 2.00000000 :BAN00031: 31 0.617237 0.688506 2.00000000 :BAN00032: 32 0.653214 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670886 0.729754 2.00000000 :BAN00035: 35 0.691808 0.736776 2.00000000 :BAN00036: 36 0.692215 0.739475 2.00000000 :BAN00037: 37 0.746785 0.785992 0.00000000 :BAN00038: 38 0.751918 0.787438 0.00000000 :BAN00039: 39 0.776410 0.882793 0.00000000 :BAN00040: 40 0.776959 0.973499 0.00000000 :BAN00041: 41 0.898613 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4236 2.5921 2.1554 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4665 0.3718 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.683482 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840986 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232730 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377974703 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.410 0.000 0.000 -103.410 :1S 001: 1S -513.047565152 Ry :2S 001: 2S -58.980085205 Ry :2PP001: 2P* -50.681616322 Ry :2P 001: 2P -49.764248204 Ry :3S 001: 3S -5.641078258 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.286 0.000 0.000 178.286 :1S 002: 1S -130.049616697 Ry :2S 002: 2S -9.057405909 Ry :2PP002: 2P* -5.858464139 Ry :2P 002: 2P -5.810974623 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252405 0.000000 14883.087236 14889.339641 :RTO002: 2 7.325132 0.000000 1886.294947 1893.620079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6730287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0001264 for atom 1 spin 1) 0.0000746 :BIG check (qbig,qrms,qtot) 0.421D-04 0.642D-04 0.746D-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 6.63554 DISTAN 0.0000662 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000310 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9861 Expected 0.0268 Next 0.0254 All 0.9840 :INFO : Bounds 0.876D-01 0.200D+00 0.393D+01 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 3.344 RED 0.986 PRED 0.027 NEXT 0.025 :INFO : DMIXM and Projections 0.876D-01 0.254D-01 :DIRP : |BROYD|= 0.648D-04 |PRATT|= 0.847D-04 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.237D-03 ANGLE= 98.9 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.486 0.000 0.000 11.486 partial forces :FOR002: 2.ATOM 8.161 0.000 0.000 -8.161 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.631 6.631 6.631 partial forces :FCA002: 2.ATOM -4.712 -4.712 -4.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.631444838 6.631444838 6.631444838 partial forces :FGL002: 2.ATOM -4.711755295 -4.711755295 -4.711755295 partial forces ------- FeSi.scf0 -------- --------- :ITE688:688. 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 = 0.64197E+00 :EFG001: EFG = 2.87651 *10**21 V / m**2 V20 TOT/SRF= 2.49114 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43826 0.00000 0.00000 -1.43826 0.00000 0.00000 0.00000 -1.43826 0.00000 0.00000 -1.43826 0.00000 0.00000 0.00000 2.87651 0.00000 0.00000 2.87651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06881 *10**21 V / m**2 V20 TOT/SRF= -2.65767 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53440 0.00000 0.00000 1.53440 0.00000 0.00000 0.00000 1.53440 0.00000 0.00000 1.53440 0.00000 0.00000 0.00000 -3.06881 0.00000 0.00000 -3.06881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.905 0.000 0.000 114.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.461 0.000 0.000 -186.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607823E-03 :DEN : DENSITY INTEGRALS = -5375.560170 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602360 -3.1602360 -3.1602360 -3.1562508 -3.1454057 :EIG00006: -3.1454057 -3.1454057 -3.1417302 -3.1417302 -3.1403791 :EIG00011: -3.1403791 -3.1403791 -0.1815030 0.2046199 0.2046199 :EIG00016: 0.2046199 0.4030890 0.4030890 0.4030890 0.5095307 :EIG00021: 0.5095307 0.5095307 0.5369438 0.5568135 0.5568135 :EIG00026: 0.5733150 0.5733150 0.5733150 0.6172391 0.6172391 :EIG00031: 0.6172391 0.7208418 0.7208418 0.7208418 0.7311975 :EIG00036: 0.7311975 0.7851879 0.7851879 0.7851879 0.9734985 :EIG00041: 0.9734985 0.9734985 1.0150151 1.0150151 1.0597936 :EIG00046: 1.0597936 1.0597936 1.1729580 1.2530389 1.2530389 :EIG00051: 1.2530389 1.3937382 1.3937382 1.3937382 1.4904455 :EIG00056: 1.5381942 1.5426609 1.5426609 1.5426609 1.8747735 :EIG00061: 1.8747735 2.0495577 2.0495577 2.0495577 2.1077843 :EIG00066: 2.1496098 2.1496098 2.2019437 2.2019437 2.2019437 :EIG00071: 2.3174496 2.3174496 2.3174496 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107491 2.5107491 2.5434644 2.5434644 :EIG00081: 2.5434644 2.7227896 2.7227896 2.7227896 2.7764690 :EIG00086: 2.8885327 2.8885327 2.8885327 2.9033241 2.9310423 :EIG00091: 2.9310423 2.9310423 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568585 0.599139 2.00000000 :BAN00027: 27 0.571202 0.623990 2.00000000 :BAN00028: 28 0.572084 0.624957 2.00000000 :BAN00029: 29 0.600382 0.682827 2.00000000 :BAN00030: 30 0.613462 0.683840 2.00000000 :BAN00031: 31 0.617239 0.688508 2.00000000 :BAN00032: 32 0.653215 0.720842 2.00000000 :BAN00033: 33 0.670316 0.720842 2.00000000 :BAN00034: 34 0.670887 0.729759 2.00000000 :BAN00035: 35 0.691808 0.736779 2.00000000 :BAN00036: 36 0.692217 0.739476 2.00000000 :BAN00037: 37 0.746786 0.785992 0.00000000 :BAN00038: 38 0.751920 0.787439 0.00000000 :BAN00039: 39 0.776412 0.882794 0.00000000 :BAN00040: 40 0.776961 0.973499 0.00000000 :BAN00041: 41 0.898615 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1711 0.0240 2.1533 4.2917 0.0000 1.4236 2.5920 2.1554 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4665 0.3718 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.682085 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9166 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232733 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377867054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.404 0.000 0.000 -103.404 :1S 001: 1S -513.047560701 Ry :2S 001: 2S -58.980080869 Ry :2PP001: 2P* -50.681611947 Ry :2P 001: 2P -49.764243834 Ry :3S 001: 3S -5.641075565 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.296 0.000 0.000 178.296 :1S 002: 1S -130.049614044 Ry :2S 002: 2S -9.057404709 Ry :2PP002: 2P* -5.858462841 Ry :2P 002: 2P -5.810973329 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252412 0.000000 14883.087441 14889.339853 :RTO002: 2 7.325137 0.000000 1886.294949 1893.620086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6730527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0001407 for atom 1 spin 1) 0.0000812 :BIG check (qbig,qrms,qtot) 0.469D-04 0.712D-04 0.812D-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 6.63549 DISTAN 0.0000695 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000327 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0525 Expected 0.0254 Next 0.4636 All 1.0536 :INFO : Bounds 0.831D-01 0.200D+00 0.216D+00 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 3.415 RED 1.052 PRED 0.025 NEXT 0.464 :INFO : DMIXM and Projections 0.831D-01 0.464D+00 :DIRP : |BROYD|= 0.143D-02 |PRATT|= 0.863D-04 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.459D-02 |PRATT|= 0.238D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957605 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.501 0.000 0.000 11.501 partial forces :FOR002: 2.ATOM 8.165 0.000 0.000 -8.165 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.640 6.640 6.640 partial forces :FCA002: 2.ATOM -4.714 -4.714 -4.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640105092 6.640105092 6.640105092 partial forces :FGL002: 2.ATOM -4.714064696 -4.714064696 -4.714064696 partial forces ------- FeSi.scf0 -------- --------- :ITE689:689. 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 = 0.64200E+00 :EFG001: EFG = 2.84430 *10**21 V / m**2 V20 TOT/SRF= 2.46324 0.10895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42215 0.00000 0.00000 -1.42215 0.00000 0.00000 0.00000 -1.42215 0.00000 0.00000 -1.42215 0.00000 0.00000 0.00000 2.84430 0.00000 0.00000 2.84430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.07102 *10**21 V / m**2 V20 TOT/SRF= -2.65958 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 1.53551 0.00000 0.00000 1.53551 0.00000 0.00000 0.00000 1.53551 0.00000 0.00000 1.53551 0.00000 0.00000 0.00000 -3.07102 0.00000 0.00000 -3.07102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.822 0.000 0.000 114.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.215 0.000 0.000 -186.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610733E-03 :DEN : DENSITY INTEGRALS = -5375.549919 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82485 v5,v5c,v5x 0.14059 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602033 -3.1602033 -3.1602033 -3.1562168 -3.1455231 :EIG00006: -3.1455231 -3.1455231 -3.1418480 -3.1418480 -3.1404958 :EIG00011: -3.1404958 -3.1404958 -0.1815004 0.2046158 0.2046158 :EIG00016: 0.2046158 0.4030871 0.4030871 0.4030871 0.5095348 :EIG00021: 0.5095348 0.5095348 0.5369601 0.5567976 0.5567976 :EIG00026: 0.5732595 0.5732595 0.5732595 0.6171826 0.6171826 :EIG00031: 0.6171826 0.7207980 0.7207980 0.7207980 0.7310938 :EIG00036: 0.7310938 0.7851641 0.7851641 0.7851641 0.9734950 :EIG00041: 0.9734950 0.9734950 1.0149864 1.0149864 1.0597394 :EIG00046: 1.0597394 1.0597394 1.1729559 1.2530290 1.2530290 :EIG00051: 1.2530290 1.3937354 1.3937354 1.3937354 1.4904641 :EIG00056: 1.5381974 1.5426403 1.5426403 1.5426403 1.8747648 :EIG00061: 1.8747648 2.0495522 2.0495522 2.0495522 2.1077945 :EIG00066: 2.1496080 2.1496080 2.2019484 2.2019484 2.2019484 :EIG00071: 2.3174449 2.3174449 2.3174449 2.4748233 2.4748233 :EIG00076: 2.4748233 2.5107457 2.5107457 2.5434549 2.5434549 :EIG00081: 2.5434549 2.7227766 2.7227766 2.7227766 2.7764617 :EIG00086: 2.8885257 2.8885257 2.8885257 2.9033387 2.9310376 :EIG00091: 2.9310376 2.9310376 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568546 0.599095 2.00000000 :BAN00027: 27 0.571164 0.623959 2.00000000 :BAN00028: 28 0.572046 0.624929 2.00000000 :BAN00029: 29 0.600334 0.682739 2.00000000 :BAN00030: 30 0.613431 0.683745 2.00000000 :BAN00031: 31 0.617183 0.688447 2.00000000 :BAN00032: 32 0.653185 0.720798 2.00000000 :BAN00033: 33 0.670278 0.720798 2.00000000 :BAN00034: 34 0.670847 0.729656 2.00000000 :BAN00035: 35 0.691793 0.736715 2.00000000 :BAN00036: 36 0.692176 0.739441 2.00000000 :BAN00037: 37 0.746745 0.785964 0.00000000 :BAN00038: 38 0.751880 0.787413 0.00000000 :BAN00039: 39 0.776358 0.882763 0.00000000 :BAN00040: 40 0.776907 0.973495 0.00000000 :BAN00041: 41 0.898565 1.152185 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73944 :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 = 0.81604 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4235 2.5926 2.1552 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 -3.1482 0.0001 -3.1463 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: 0.3469 0.2243 0.4665 0.3718 6.1713 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.710836 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4307 0.1573 0.5669 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.232698 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380762567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.595 0.000 0.000 -103.595 :1S 001: 1S -513.047697489 Ry :2S 001: 2S -58.980208345 Ry :2PP001: 2P* -50.681741476 Ry :2P 001: 2P -49.764373136 Ry :3S 001: 3S -5.641147321 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.119 0.000 0.000 178.119 :1S 002: 1S -130.049682017 Ry :2S 002: 2S -9.057438172 Ry :2PP002: 2P* -5.858498674 Ry :2P 002: 2P -5.811009042 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252210 0.000000 14883.084296 14889.336506 :RTO002: 2 7.325007 0.000000 1886.294990 1893.619996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6724134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369718 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000761 :DIS : CHARGE DISTANCE ( 0.0003088 for atom 1 spin 1) 0.0001925 :BIG check (qbig,qrms,qtot) 0.103D-03 0.159D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63672 DISTAN 0.0000731 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000665 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.6187 Expected 0.4636 Next 0.1934 All 1.9316 :INFO : Bounds 0.430D-01 0.200D+00 0.517D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 1.619 PRED 0.464 NEXT 0.193 :INFO : DMIXM and Projections 0.430D-01 0.193D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.473D-04 ANGLE= 135.2 DEGREES :DIRB : |BROYD|= 0.409D-03 |PRATT|= 0.238D-03 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890134 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726741 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.227 0.000 0.000 11.227 partial forces :FOR002: 2.ATOM 8.096 0.000 0.000 -8.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.482 6.482 6.482 partial forces :FCA002: 2.ATOM -4.674 -4.674 -4.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.481911126 6.481911126 6.481911126 partial forces :FGL002: 2.ATOM -4.674227530 -4.674227530 -4.674227530 partial forces ------- FeSi.scf0 -------- --------- :ITE690:690. 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 = 0.64200E+00 :EFG001: EFG = 2.84172 *10**21 V / m**2 V20 TOT/SRF= 2.46100 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42086 0.00000 0.00000 -1.42086 0.00000 0.00000 0.00000 -1.42086 0.00000 0.00000 -1.42086 0.00000 0.00000 0.00000 2.84172 0.00000 0.00000 2.84172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.07109 *10**21 V / m**2 V20 TOT/SRF= -2.65964 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 1.53555 0.00000 0.00000 1.53555 0.00000 0.00000 0.00000 1.53555 0.00000 0.00000 1.53555 0.00000 0.00000 0.00000 -3.07109 0.00000 0.00000 -3.07109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.875 0.000 0.000 114.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.188 0.000 0.000 -186.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610874E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610874E-03 :DEN : DENSITY INTEGRALS = -5375.549149 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82485 v5,v5c,v5x 0.14059 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602018 -3.1602018 -3.1602018 -3.1562152 -3.1455353 :EIG00006: -3.1455353 -3.1455353 -3.1418602 -3.1418602 -3.1405079 :EIG00011: -3.1405079 -3.1405079 -0.1814998 0.2046159 0.2046159 :EIG00016: 0.2046159 0.4030864 0.4030864 0.4030864 0.5095348 :EIG00021: 0.5095348 0.5095348 0.5369603 0.5567954 0.5567954 :EIG00026: 0.5732530 0.5732530 0.5732530 0.6171767 0.6171767 :EIG00031: 0.6171767 0.7207928 0.7207928 0.7207928 0.7310829 :EIG00036: 0.7310829 0.7851609 0.7851609 0.7851609 0.9734948 :EIG00041: 0.9734948 0.9734948 1.0149835 1.0149835 1.0597341 :EIG00046: 1.0597341 1.0597341 1.1729552 1.2530274 1.2530274 :EIG00051: 1.2530274 1.3937354 1.3937354 1.3937354 1.4904657 :EIG00056: 1.5381974 1.5426388 1.5426388 1.5426388 1.8747642 :EIG00061: 1.8747642 2.0495522 2.0495522 2.0495522 2.1077959 :EIG00066: 2.1496084 2.1496084 2.2019494 2.2019494 2.2019494 :EIG00071: 2.3174445 2.3174445 2.3174445 2.4748230 2.4748230 :EIG00076: 2.4748230 2.5107460 2.5107460 2.5434539 2.5434539 :EIG00081: 2.5434539 2.7227754 2.7227754 2.7227754 2.7764611 :EIG00086: 2.8885248 2.8885248 2.8885248 2.9033400 2.9310376 :EIG00091: 2.9310376 2.9310376 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568541 0.599090 2.00000000 :BAN00027: 27 0.571159 0.623955 2.00000000 :BAN00028: 28 0.572041 0.624925 2.00000000 :BAN00029: 29 0.600329 0.682730 2.00000000 :BAN00030: 30 0.613428 0.683735 2.00000000 :BAN00031: 31 0.617177 0.688440 2.00000000 :BAN00032: 32 0.653181 0.720793 2.00000000 :BAN00033: 33 0.670273 0.720793 2.00000000 :BAN00034: 34 0.670842 0.729646 2.00000000 :BAN00035: 35 0.691791 0.736708 2.00000000 :BAN00036: 36 0.692171 0.739436 2.00000000 :BAN00037: 37 0.746739 0.785960 0.00000000 :BAN00038: 38 0.751875 0.787409 0.00000000 :BAN00039: 39 0.776352 0.882760 0.00000000 :BAN00040: 40 0.776901 0.973495 0.00000000 :BAN00041: 41 0.898559 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73944 :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 = 0.81603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4235 2.5927 2.1552 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 -3.1482 0.0001 -3.1463 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: 0.3469 0.2243 0.4665 0.3718 6.1713 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.713412 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4307 0.1573 0.5669 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.232731 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.381096732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.654 0.000 0.000 -103.654 :1S 001: 1S -513.047706315 Ry :2S 001: 2S -58.980219309 Ry :2PP001: 2P* -50.681752233 Ry :2P 001: 2P -49.764383908 Ry :3S 001: 3S -5.641155386 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.102 0.000 0.000 178.102 :1S 002: 1S -130.049680599 Ry :2S 002: 2S -9.057437544 Ry :2PP002: 2P* -5.858497974 Ry :2P 002: 2P -5.811008344 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252196 0.000000 14883.084178 14889.336374 :RTO002: 2 7.324978 0.000000 1886.294973 1893.619952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6723377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890134 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000867 :DIS : CHARGE DISTANCE ( 0.0003557 for atom 1 spin 1) 0.0002212 :BIG check (qbig,qrms,qtot) 0.119D-03 0.183D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63682 DISTAN 0.0000791 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000735 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0933 Expected 0.1934 Next 0.1384 All 1.1036 :INFO : Bounds 0.390D-01 0.200D+00 0.722D+00 0.390D-01 :DIRM : MEMORY 8/8 RESCALE 3.480 RED 1.093 PRED 0.193 NEXT 0.138 :INFO : DMIXM and Projections 0.390D-01 0.138D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.469D-04 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.354D-03 |PRATT|= 0.238D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.221 0.000 0.000 11.221 partial forces :FOR002: 2.ATOM 8.086 0.000 0.000 -8.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.478 6.478 6.478 partial forces :FCA002: 2.ATOM -4.668 -4.668 -4.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.478447025 6.478447025 6.478447025 partial forces :FGL002: 2.ATOM -4.668454028 -4.668454028 -4.668454028 partial forces ------- FeSi.scf0 -------- --------- :ITE691:691. 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 = 0.64200E+00 :EFG001: EFG = 2.84233 *10**21 V / m**2 V20 TOT/SRF= 2.46153 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42117 0.00000 0.00000 -1.42117 0.00000 0.00000 0.00000 -1.42117 0.00000 0.00000 -1.42117 0.00000 0.00000 0.00000 2.84233 0.00000 0.00000 2.84233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38505E+00 :EFG002: EFG = -3.07072 *10**21 V / m**2 V20 TOT/SRF= -2.65932 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 1.53536 0.00000 0.00000 1.53536 0.00000 0.00000 0.00000 1.53536 0.00000 0.00000 1.53536 0.00000 0.00000 0.00000 -3.07072 0.00000 0.00000 -3.07072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.095 0.000 0.000 115.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.179 0.000 0.000 -186.179 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610638E-03 :DEN : DENSITY INTEGRALS = -5375.549404 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82485 v5,v5c,v5x 0.14059 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602063 -3.1602063 -3.1602063 -3.1562197 -3.1455416 :EIG00006: -3.1455416 -3.1455416 -3.1418665 -3.1418665 -3.1405142 :EIG00011: -3.1405142 -3.1405142 -0.1814989 0.2046169 0.2046169 :EIG00016: 0.2046169 0.4030847 0.4030847 0.4030847 0.5095334 :EIG00021: 0.5095334 0.5095334 0.5369566 0.5567930 0.5567930 :EIG00026: 0.5732480 0.5732480 0.5732480 0.6171737 0.6171737 :EIG00031: 0.6171737 0.7207883 0.7207883 0.7207883 0.7310771 :EIG00036: 0.7310771 0.7851571 0.7851571 0.7851571 0.9734945 :EIG00041: 0.9734945 0.9734945 1.0149821 1.0149821 1.0597320 :EIG00046: 1.0597320 1.0597320 1.1729536 1.2530250 1.2530250 :EIG00051: 1.2530250 1.3937362 1.3937362 1.3937362 1.4904654 :EIG00056: 1.5381967 1.5426393 1.5426393 1.5426393 1.8747645 :EIG00061: 1.8747645 2.0495533 2.0495533 2.0495533 2.1077975 :EIG00066: 2.1496097 2.1496097 2.2019506 2.2019506 2.2019506 :EIG00071: 2.3174443 2.3174443 2.3174443 2.4748222 2.4748222 :EIG00076: 2.4748222 2.5107472 2.5107472 2.5434532 2.5434532 :EIG00081: 2.5434532 2.7227746 2.7227746 2.7227747 2.7764612 :EIG00086: 2.8885239 2.8885239 2.8885239 2.9033396 2.9310386 :EIG00091: 2.9310386 2.9310386 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568537 0.599087 2.00000000 :BAN00027: 27 0.571155 0.623951 2.00000000 :BAN00028: 28 0.572037 0.624921 2.00000000 :BAN00029: 29 0.600325 0.682725 2.00000000 :BAN00030: 30 0.613426 0.683729 2.00000000 :BAN00031: 31 0.617174 0.688435 2.00000000 :BAN00032: 32 0.653177 0.720788 2.00000000 :BAN00033: 33 0.670269 0.720788 2.00000000 :BAN00034: 34 0.670838 0.729640 2.00000000 :BAN00035: 35 0.691786 0.736703 2.00000000 :BAN00036: 36 0.692166 0.739432 2.00000000 :BAN00037: 37 0.746735 0.785956 0.00000000 :BAN00038: 38 0.751870 0.787406 0.00000000 :BAN00039: 39 0.776347 0.882758 0.00000000 :BAN00040: 40 0.776896 0.973495 0.00000000 :BAN00041: 41 0.898556 1.152187 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73943 :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 = 0.81603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1715 0.0240 2.1533 4.2916 0.0000 1.4235 2.5927 2.1552 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 -3.1482 0.0001 -3.1463 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: 0.3469 0.2242 0.4665 0.3718 6.1714 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.713667 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4307 0.1573 0.5669 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.232846 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.381360884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3567474906 = 26.3092304845 sum_i Sigma_oo(i)*n(i)/2= 81.8339490839 *n/2= 81.9576188102 :EORB -1.05863673472 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.810 0.000 0.000 -103.810 :1S 001: 1S -513.047698054 Ry :2S 001: 2S -58.980220295 Ry :2PP001: 2P* -50.681752038 Ry :2P 001: 2P -49.764383823 Ry :3S 001: 3S -5.641161219 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.102 0.000 0.000 178.102 :1S 002: 1S -130.049659287 Ry :2S 002: 2S -9.057428079 Ry :2PP002: 2P* -5.858487639 Ry :2P 002: 2P -5.810998048 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252203 0.000000 14883.084840 14889.337042 :RTO002: 2 7.324933 0.000000 1886.294921 1893.619854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001008 :DIS : CHARGE DISTANCE ( 0.0003886 for atom 1 spin 1) 0.0002447 :BIG check (qbig,qrms,qtot) 0.130D-03 0.201D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63681 DISTAN 0.0000759 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000759 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9969 Expected 0.1384 Next 0.0972 All 1.0294 :INFO : Bounds 0.379D-01 0.200D+00 0.103D+01 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.997 PRED 0.138 NEXT 0.097 :INFO : DMIXM and Projections 0.379D-01 0.972D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.443D-04 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.241D-03 |PRATT|= 0.238D-03 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.285 0.000 0.000 11.285 partial forces :FOR002: 2.ATOM 8.077 0.000 0.000 -8.077 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.515 6.515 6.515 partial forces :FCA002: 2.ATOM -4.663 -4.663 -4.663 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.515397440 6.515397440 6.515397440 partial forces :FGL002: 2.ATOM -4.663257875 -4.663257875 -4.663257875 partial forces ------- FeSi.scf0 -------- --------- :ITE692:692. 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 = 0.64200E+00 :EFG001: EFG = 2.84285 *10**21 V / m**2 V20 TOT/SRF= 2.46198 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42143 0.00000 0.00000 -1.42143 0.00000 0.00000 0.00000 -1.42143 0.00000 0.00000 -1.42143 0.00000 0.00000 0.00000 2.84285 0.00000 0.00000 2.84285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.07058 *10**21 V / m**2 V20 TOT/SRF= -2.65920 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 1.53529 0.00000 0.00000 1.53529 0.00000 0.00000 0.00000 1.53529 0.00000 0.00000 1.53529 0.00000 0.00000 0.00000 -3.07058 0.00000 0.00000 -3.07058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.294 0.000 0.000 115.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.208 0.000 0.000 -186.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610965E-03 :DEN : DENSITY INTEGRALS = -5375.549216 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82485 v5,v5c,v5x 0.14059 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602083 -3.1602083 -3.1602083 -3.1562217 -3.1455415 :EIG00006: -3.1455415 -3.1455415 -3.1418665 -3.1418665 -3.1405142 :EIG00011: -3.1405142 -3.1405142 -0.1814999 0.2046159 0.2046159 :EIG00016: 0.2046159 0.4030837 0.4030837 0.4030837 0.5095320 :EIG00021: 0.5095320 0.5095320 0.5369552 0.5567924 0.5567924 :EIG00026: 0.5732478 0.5732478 0.5732478 0.6171740 0.6171740 :EIG00031: 0.6171740 0.7207876 0.7207876 0.7207876 0.7310772 :EIG00036: 0.7310772 0.7851563 0.7851563 0.7851563 0.9734930 :EIG00041: 0.9734930 0.9734930 1.0149812 1.0149812 1.0597315 :EIG00046: 1.0597315 1.0597315 1.1729525 1.2530243 1.2530243 :EIG00051: 1.2530243 1.3937353 1.3937353 1.3937353 1.4904629 :EIG00056: 1.5381960 1.5426383 1.5426383 1.5426383 1.8747635 :EIG00061: 1.8747635 2.0495521 2.0495521 2.0495521 2.1077977 :EIG00066: 2.1496089 2.1496089 2.2019486 2.2019486 2.2019486 :EIG00071: 2.3174433 2.3174433 2.3174433 2.4748212 2.4748212 :EIG00076: 2.4748212 2.5107459 2.5107459 2.5434527 2.5434527 :EIG00081: 2.5434527 2.7227737 2.7227737 2.7227737 2.7764611 :EIG00086: 2.8885234 2.8885234 2.8885235 2.9033377 2.9310378 :EIG00091: 2.9310378 2.9310378 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568537 0.599087 2.00000000 :BAN00027: 27 0.571155 0.623951 2.00000000 :BAN00028: 28 0.572037 0.624921 2.00000000 :BAN00029: 29 0.600325 0.682725 2.00000000 :BAN00030: 30 0.613426 0.683729 2.00000000 :BAN00031: 31 0.617174 0.688434 2.00000000 :BAN00032: 32 0.653176 0.720788 2.00000000 :BAN00033: 33 0.670268 0.720788 2.00000000 :BAN00034: 34 0.670837 0.729640 2.00000000 :BAN00035: 35 0.691785 0.736703 2.00000000 :BAN00036: 36 0.692166 0.739431 2.00000000 :BAN00037: 37 0.746734 0.785956 0.00000000 :BAN00038: 38 0.751870 0.787405 0.00000000 :BAN00039: 39 0.776347 0.882757 0.00000000 :BAN00040: 40 0.776896 0.973493 0.00000000 :BAN00041: 41 0.898555 1.152185 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73943 :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 = 0.81590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1717 0.0240 2.1533 4.2916 0.0000 1.4250 2.5930 2.1536 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 -3.1482 0.0001 -3.1463 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: 0.3468 0.2242 0.4664 0.3723 6.1716 0.6269 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.711095 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2190 0.9164 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232701 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.382956824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.945 0.000 0.000 -103.945 :1S 001: 1S -513.047697544 Ry :2S 001: 2S -58.980223112 Ry :2PP001: 2P* -50.681754525 Ry :2P 001: 2P -49.764386344 Ry :3S 001: 3S -5.641162013 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.130 0.000 0.000 178.130 :1S 002: 1S -130.049657245 Ry :2S 002: 2S -9.057430575 Ry :2PP002: 2P* -5.858489797 Ry :2P 002: 2P -5.811000218 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252012 0.000000 14883.085788 14889.337800 :RTO002: 2 7.324279 0.000000 1886.294940 1893.619219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002075 :DIS : CHARGE DISTANCE ( 0.0004480 for atom 1 spin 1) 0.0003278 :BIG check (qbig,qrms,qtot) 0.149D-03 0.247D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63680 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000622 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9600 Expected 0.0972 Next 0.1503 All 0.8300 :INFO : Bounds 0.456D-01 0.200D+00 0.665D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 0.960 PRED 0.097 NEXT 0.150 :INFO : DMIXM and Projections 0.456D-01 0.150D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.578D-04 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.238D-03 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.349 0.000 0.000 11.349 partial forces :FOR002: 2.ATOM 8.078 0.000 0.000 -8.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.552 6.552 6.552 partial forces :FCA002: 2.ATOM -4.664 -4.664 -4.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.552347855 6.552347855 6.552347855 partial forces :FGL002: 2.ATOM -4.663835226 -4.663835226 -4.663835226 partial forces ------- FeSi.scf0 -------- --------- :ITE693:693. 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 = 0.64200E+00 :EFG001: EFG = 2.84280 *10**21 V / m**2 V20 TOT/SRF= 2.46194 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42140 0.00000 0.00000 -1.42140 0.00000 0.00000 0.00000 -1.42140 0.00000 0.00000 -1.42140 0.00000 0.00000 0.00000 2.84280 0.00000 0.00000 2.84280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38505E+00 :EFG002: EFG = -3.07067 *10**21 V / m**2 V20 TOT/SRF= -2.65928 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 1.53533 0.00000 0.00000 1.53533 0.00000 0.00000 0.00000 1.53533 0.00000 0.00000 1.53533 0.00000 0.00000 0.00000 -3.07067 0.00000 0.00000 -3.07067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.158 0.000 0.000 115.158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.190 0.000 0.000 -186.190 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610729E-03 :DEN : DENSITY INTEGRALS = -5375.549516 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82485 v5,v5c,v5x 0.14059 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602065 -3.1602065 -3.1602065 -3.1562199 -3.1455397 :EIG00006: -3.1455397 -3.1455397 -3.1418646 -3.1418646 -3.1405123 :EIG00011: -3.1405123 -3.1405123 -0.1814993 0.2046166 0.2046166 :EIG00016: 0.2046166 0.4030845 0.4030845 0.4030845 0.5095332 :EIG00021: 0.5095332 0.5095332 0.5369564 0.5567933 0.5567933 :EIG00026: 0.5732490 0.5732490 0.5732490 0.6171747 0.6171747 :EIG00031: 0.6171747 0.7207890 0.7207890 0.7207890 0.7310788 :EIG00036: 0.7310788 0.7851577 0.7851577 0.7851577 0.9734943 :EIG00041: 0.9734943 0.9734943 1.0149824 1.0149824 1.0597326 :EIG00046: 1.0597326 1.0597326 1.1729535 1.2530251 1.2530251 :EIG00051: 1.2530251 1.3937359 1.3937359 1.3937359 1.4904645 :EIG00056: 1.5381965 1.5426393 1.5426393 1.5426393 1.8747643 :EIG00061: 1.8747643 2.0495529 2.0495529 2.0495529 2.1077975 :EIG00066: 2.1496094 2.1496094 2.2019499 2.2019499 2.2019499 :EIG00071: 2.3174441 2.3174441 2.3174441 2.4748219 2.4748219 :EIG00076: 2.4748219 2.5107467 2.5107467 2.5434532 2.5434532 :EIG00081: 2.5434532 2.7227746 2.7227746 2.7227746 2.7764612 :EIG00086: 2.8885240 2.8885240 2.8885240 2.9033389 2.9310384 :EIG00091: 2.9310384 2.9310384 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568538 0.599088 2.00000000 :BAN00027: 27 0.571156 0.623952 2.00000000 :BAN00028: 28 0.572038 0.624922 2.00000000 :BAN00029: 29 0.600326 0.682726 2.00000000 :BAN00030: 30 0.613426 0.683731 2.00000000 :BAN00031: 31 0.617175 0.688436 2.00000000 :BAN00032: 32 0.653177 0.720789 2.00000000 :BAN00033: 33 0.670269 0.720789 2.00000000 :BAN00034: 34 0.670839 0.729641 2.00000000 :BAN00035: 35 0.691787 0.736704 2.00000000 :BAN00036: 36 0.692167 0.739433 2.00000000 :BAN00037: 37 0.746735 0.785957 0.00000000 :BAN00038: 38 0.751871 0.787406 0.00000000 :BAN00039: 39 0.776348 0.882758 0.00000000 :BAN00040: 40 0.776897 0.973494 0.00000000 :BAN00041: 41 0.898557 1.152186 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73943 :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 = 0.81590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1717 0.0240 2.1533 4.2916 0.0000 1.4250 2.5930 2.1536 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 -3.1482 0.0001 -3.1463 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: 0.3468 0.2242 0.4664 0.3723 6.1716 0.6269 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.711092 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2190 0.9164 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232668 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.382862849 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.850 0.000 0.000 -103.850 :1S 001: 1S -513.047695648 Ry :2S 001: 2S -58.980218898 Ry :2PP001: 2P* -50.681750529 Ry :2P 001: 2P -49.764382326 Ry :3S 001: 3S -5.641159993 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.112 0.000 0.000 178.112 :1S 002: 1S -130.049658171 Ry :2S 002: 2S -9.057428744 Ry :2PP002: 2P* -5.858488174 Ry :2P 002: 2P -5.810998588 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252021 0.000000 14883.085121 14889.337142 :RTO002: 2 7.324274 0.000000 1886.294923 1893.619197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002105 :DIS : CHARGE DISTANCE ( 0.0004407 for atom 1 spin 1) 0.0003256 :BIG check (qbig,qrms,qtot) 0.147D-03 0.244D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63680 DISTAN 0.0000862 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000609 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0148 Expected 0.1503 Next 0.0616 All 0.9843 :INFO : Bounds 0.464D-01 0.200D+00 0.162D+01 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 3.511 RED 1.015 PRED 0.150 NEXT 0.062 :INFO : DMIXM and Projections 0.464D-01 0.616D-01 :DIRP : |BROYD|= 0.406D-03 |PRATT|= 0.613D-04 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.559D-03 |PRATT|= 0.238D-03 ANGLE= 95.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890274 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.308 0.000 0.000 11.308 partial forces :FOR002: 2.ATOM 8.078 0.000 0.000 -8.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.529 6.529 6.529 partial forces :FCA002: 2.ATOM -4.664 -4.664 -4.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.528676496 6.528676496 6.528676496 partial forces :FGL002: 2.ATOM -4.663835226 -4.663835226 -4.663835226 partial forces ------- FeSi.scf0 -------- --------- :ITE694:694. 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 = 0.64200E+00 :EFG001: EFG = 2.84259 *10**21 V / m**2 V20 TOT/SRF= 2.46175 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42129 0.00000 0.00000 -1.42129 0.00000 0.00000 0.00000 -1.42129 0.00000 0.00000 -1.42129 0.00000 0.00000 0.00000 2.84259 0.00000 0.00000 2.84259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.07045 *10**21 V / m**2 V20 TOT/SRF= -2.65909 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 1.53523 0.00000 0.00000 1.53523 0.00000 0.00000 0.00000 1.53523 0.00000 0.00000 1.53523 0.00000 0.00000 0.00000 -3.07045 0.00000 0.00000 -3.07045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.594 0.000 0.000 115.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.260 0.000 0.000 -186.260 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611719E-03 :DEN : DENSITY INTEGRALS = -5375.548238 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82485 v5,v5c,v5x 0.14059 0.96543 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602119 -3.1602119 -3.1602119 -3.1562254 -3.1455457 :EIG00006: -3.1455457 -3.1455457 -3.1418707 -3.1418707 -3.1405184 :EIG00011: -3.1405184 -3.1405184 -0.1815018 0.2046134 0.2046134 :EIG00016: 0.2046134 0.4030818 0.4030818 0.4030818 0.5095292 :EIG00021: 0.5095292 0.5095292 0.5369528 0.5567903 0.5567903 :EIG00026: 0.5732458 0.5732458 0.5732458 0.6171725 0.6171725 :EIG00031: 0.6171725 0.7207847 0.7207847 0.7207847 0.7310738 :EIG00036: 0.7310738 0.7851532 0.7851532 0.7851532 0.9734895 :EIG00041: 0.9734895 0.9734895 1.0149781 1.0149781 1.0597284 :EIG00046: 1.0597284 1.0597284 1.1729503 1.2530227 1.2530227 :EIG00051: 1.2530227 1.3937335 1.3937335 1.3937335 1.4904585 :EIG00056: 1.5381948 1.5426352 1.5426352 1.5426352 1.8747613 :EIG00061: 1.8747613 2.0495492 2.0495492 2.0495492 2.1077978 :EIG00066: 2.1496069 2.1496069 2.2019448 2.2019448 2.2019448 :EIG00071: 2.3174412 2.3174412 2.3174412 2.4748194 2.4748194 :EIG00076: 2.4748194 2.5107433 2.5107433 2.5434515 2.5434515 :EIG00081: 2.5434515 2.7227715 2.7227715 2.7227715 2.7764608 :EIG00086: 2.8885222 2.8885222 2.8885222 2.9033345 2.9310359 :EIG00091: 2.9310359 2.9310359 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568535 0.599085 2.00000000 :BAN00027: 27 0.571152 0.623949 2.00000000 :BAN00028: 28 0.572034 0.624918 2.00000000 :BAN00029: 29 0.600323 0.682722 2.00000000 :BAN00030: 30 0.613424 0.683726 2.00000000 :BAN00031: 31 0.617173 0.688432 2.00000000 :BAN00032: 32 0.653174 0.720785 2.00000000 :BAN00033: 33 0.670265 0.720785 2.00000000 :BAN00034: 34 0.670835 0.729637 2.00000000 :BAN00035: 35 0.691783 0.736699 2.00000000 :BAN00036: 36 0.692163 0.739428 2.00000000 :BAN00037: 37 0.746731 0.785953 0.00000000 :BAN00038: 38 0.751867 0.787402 0.00000000 :BAN00039: 39 0.776343 0.882753 0.00000000 :BAN00040: 40 0.776893 0.973489 0.00000000 :BAN00041: 41 0.898552 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73943 :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 = 0.81589 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1717 0.0240 2.1533 4.2916 0.0000 1.4250 2.5930 2.1536 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 -3.1482 0.0001 -3.1463 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: 0.3468 0.2242 0.4664 0.3723 6.1716 0.6269 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.711221 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1511 0.0004 -3.1500 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2190 0.9164 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232761 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.383165888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.158 0.000 0.000 -104.158 :1S 001: 1S -513.047705875 Ry :2S 001: 2S -58.980235328 Ry :2PP001: 2P* -50.681766467 Ry :2P 001: 2P -49.764398317 Ry :3S 001: 3S -5.641166520 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.182 0.000 0.000 178.182 :1S 002: 1S -130.049661423 Ry :2S 002: 2S -9.057438621 Ry :2PP002: 2P* -5.858497543 Ry :2P 002: 2P -5.811007970 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251985 0.000000 14883.087472 14889.339457 :RTO002: 2 7.324303 0.000000 1886.295006 1893.619309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890274 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001955 :DIS : CHARGE DISTANCE ( 0.0004636 for atom 1 spin 1) 0.0003296 :BIG check (qbig,qrms,qtot) 0.155D-03 0.252D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63681 DISTAN 0.0000726 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000651 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9616 Expected 0.0616 Next 0.3286 All 1.0541 :INFO : Bounds 0.440D-01 0.200D+00 0.304D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 3.538 RED 0.962 PRED 0.062 NEXT 0.329 :INFO : DMIXM and Projections 0.440D-01 0.329D+00 :DIRP : |BROYD|= 0.933D-03 |PRATT|= 0.494D-04 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.318D-02 |PRATT|= 0.238D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.436 0.000 0.000 11.436 partial forces :FOR002: 2.ATOM 8.078 0.000 0.000 -8.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.603 6.603 6.603 partial forces :FCA002: 2.ATOM -4.664 -4.664 -4.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.602577326 6.602577326 6.602577326 partial forces :FGL002: 2.ATOM -4.663835226 -4.663835226 -4.663835226 partial forces ------- FeSi.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.86327 *10**21 V / m**2 V20 TOT/SRF= 2.47966 0.10902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43163 0.00000 0.00000 -1.43163 0.00000 0.00000 0.00000 -1.43163 0.00000 0.00000 -1.43163 0.00000 0.00000 0.00000 2.86327 0.00000 0.00000 2.86327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38504E+00 :EFG002: EFG = -3.06971 *10**21 V / m**2 V20 TOT/SRF= -2.65845 0.05518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53486 0.00000 0.00000 1.53486 0.00000 0.00000 0.00000 1.53486 0.00000 0.00000 1.53486 0.00000 0.00000 0.00000 -3.06971 0.00000 0.00000 -3.06971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.092 0.000 0.000 115.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.409 0.000 0.000 -186.409 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886075E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886075E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609906E-03 :DEN : DENSITY INTEGRALS = -5375.555830 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602179 -3.1602179 -3.1602179 -3.1562321 -3.1454470 :EIG00006: -3.1454470 -3.1454470 -3.1417717 -3.1417717 -3.1404201 :EIG00011: -3.1404201 -3.1404201 -0.1815046 0.2046155 0.2046155 :EIG00016: 0.2046155 0.4030878 0.4030878 0.4030878 0.5095327 :EIG00021: 0.5095327 0.5095327 0.5369529 0.5568093 0.5568093 :EIG00026: 0.5732969 0.5732969 0.5732969 0.6172196 0.6172196 :EIG00031: 0.6172196 0.7208281 0.7208281 0.7208281 0.7311610 :EIG00036: 0.7311610 0.7851824 0.7851824 0.7851824 0.9734962 :EIG00041: 0.9734962 0.9734962 1.0150040 1.0150040 1.0597725 :EIG00046: 1.0597725 1.0597725 1.1729564 1.2530354 1.2530354 :EIG00051: 1.2530354 1.3937347 1.3937347 1.3937347 1.4904492 :EIG00056: 1.5381947 1.5426501 1.5426501 1.5426501 1.8747675 :EIG00061: 1.8747675 2.0495525 2.0495525 2.0495525 2.1077883 :EIG00066: 2.1496063 2.1496063 2.2019410 2.2019410 2.2019410 :EIG00071: 2.3174456 2.3174456 2.3174456 2.4748220 2.4748220 :EIG00076: 2.4748220 2.5107442 2.5107442 2.5434598 2.5434599 :EIG00081: 2.5434599 2.7227829 2.7227829 2.7227829 2.7764651 :EIG00086: 2.8885300 2.8885300 2.8885300 2.9033274 2.9310385 :EIG00091: 2.9310385 2.9310385 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568572 0.599125 2.00000000 :BAN00027: 27 0.571190 0.623982 2.00000000 :BAN00028: 28 0.572072 0.624950 2.00000000 :BAN00029: 29 0.600366 0.682796 2.00000000 :BAN00030: 30 0.613452 0.683806 2.00000000 :BAN00031: 31 0.617220 0.688488 2.00000000 :BAN00032: 32 0.653207 0.720828 2.00000000 :BAN00033: 33 0.670305 0.720828 2.00000000 :BAN00034: 34 0.670875 0.729723 2.00000000 :BAN00035: 35 0.691807 0.736757 2.00000000 :BAN00036: 36 0.692205 0.739466 2.00000000 :BAN00037: 37 0.746774 0.785984 0.00000000 :BAN00038: 38 0.751908 0.787432 0.00000000 :BAN00039: 39 0.776395 0.882783 0.00000000 :BAN00040: 40 0.776944 0.973496 0.00000000 :BAN00041: 41 0.898597 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4251 2.5926 2.1537 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3723 6.1713 0.6269 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.691312 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2190 0.9165 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232531 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380363576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.637 0.000 0.000 -103.637 :1S 001: 1S -513.047613884 Ry :2S 001: 2S -58.980131684 Ry :2PP001: 2P* -50.681663570 Ry :2P 001: 2P -49.764295375 Ry :3S 001: 3S -5.641098878 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.270 0.000 0.000 178.270 :1S 002: 1S -130.049653309 Ry :2S 002: 2S -9.057430722 Ry :2PP002: 2P* -5.858489744 Ry :2P 002: 2P -5.811000180 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252130 0.000000 14883.087651 14889.339781 :RTO002: 2 7.324489 0.000000 1886.295050 1893.619540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6726686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001209 :DIS : CHARGE DISTANCE ( 0.0001632 for atom 1 spin 1) 0.0001421 :BIG check (qbig,qrms,qtot) 0.544D-04 0.102D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63597 DISTAN 0.0001152 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000524 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.2590 Expected 0.3286 Next 0.2852 All 0.8535 :INFO : Bounds 0.515D-01 0.200D+00 0.351D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.528 RED 1.259 PRED 0.329 NEXT 0.285 :INFO : DMIXM and Projections 0.515D-01 0.285D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.916D-04 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.464D-03 |PRATT|= 0.238D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.455 0.000 0.000 11.455 partial forces :FOR002: 2.ATOM 8.139 0.000 0.000 -8.139 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.614 6.614 6.614 partial forces :FCA002: 2.ATOM -4.699 -4.699 -4.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.613546981 6.613546981 6.613546981 partial forces :FGL002: 2.ATOM -4.699053590 -4.699053590 -4.699053590 partial forces ------- FeSi.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85834 *10**21 V / m**2 V20 TOT/SRF= 2.47539 0.10900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42917 0.00000 0.00000 -1.42917 0.00000 0.00000 0.00000 -1.42917 0.00000 0.00000 -1.42917 0.00000 0.00000 0.00000 2.85834 0.00000 0.00000 2.85834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.07015 *10**21 V / m**2 V20 TOT/SRF= -2.65883 0.05515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53508 0.00000 0.00000 1.53508 0.00000 0.00000 0.00000 1.53508 0.00000 0.00000 1.53508 0.00000 0.00000 0.00000 -3.07015 0.00000 0.00000 -3.07015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.070 0.000 0.000 115.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.360 0.000 0.000 -186.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610771E-03 :DEN : DENSITY INTEGRALS = -5375.555589 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601988 -3.1601988 -3.1601988 -3.1562129 -3.1454501 :EIG00006: -3.1454501 -3.1454501 -3.1417748 -3.1417748 -3.1404231 :EIG00011: -3.1404231 -3.1404231 -0.1815055 0.2046142 0.2046142 :EIG00016: 0.2046142 0.4030888 0.4030888 0.4030888 0.5095383 :EIG00021: 0.5095383 0.5095383 0.5369627 0.5568133 0.5568133 :EIG00026: 0.5732972 0.5732972 0.5732972 0.6172178 0.6172178 :EIG00031: 0.6172178 0.7208316 0.7208316 0.7208316 0.7311573 :EIG00036: 0.7311573 0.7851899 0.7851899 0.7851899 0.9734999 :EIG00041: 0.9734999 0.9734999 1.0150049 1.0150049 1.0597694 :EIG00046: 1.0597694 1.0597694 1.1729576 1.2530360 1.2530360 :EIG00051: 1.2530360 1.3937333 1.3937333 1.3937333 1.4904521 :EIG00056: 1.5381951 1.5426473 1.5426473 1.5426473 1.8747653 :EIG00061: 1.8747653 2.0495513 2.0495513 2.0495513 2.1077900 :EIG00066: 2.1496047 2.1496047 2.2019400 2.2019400 2.2019400 :EIG00071: 2.3174441 2.3174441 2.3174441 2.4748213 2.4748213 :EIG00076: 2.4748213 2.5107419 2.5107419 2.5434585 2.5434585 :EIG00081: 2.5434585 2.7227813 2.7227813 2.7227813 2.7764624 :EIG00086: 2.8885306 2.8885306 2.8885306 2.9033299 2.9310380 :EIG00091: 2.9310380 2.9310380 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568575 0.599125 2.00000000 :BAN00027: 27 0.571192 0.623987 2.00000000 :BAN00028: 28 0.572074 0.624955 2.00000000 :BAN00029: 29 0.600366 0.682794 2.00000000 :BAN00030: 30 0.613452 0.683802 2.00000000 :BAN00031: 31 0.617218 0.688489 2.00000000 :BAN00032: 32 0.653213 0.720832 2.00000000 :BAN00033: 33 0.670308 0.720832 2.00000000 :BAN00034: 34 0.670878 0.729719 2.00000000 :BAN00035: 35 0.691815 0.736759 2.00000000 :BAN00036: 36 0.692209 0.739472 2.00000000 :BAN00037: 37 0.746780 0.785990 0.00000000 :BAN00038: 38 0.751913 0.787437 0.00000000 :BAN00039: 39 0.776398 0.882786 0.00000000 :BAN00040: 40 0.776947 0.973500 0.00000000 :BAN00041: 41 0.898598 1.152181 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73947 :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 = 0.81595 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4250 2.5927 2.1536 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3723 6.1713 0.6269 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.695585 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232478 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380174303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.668 0.000 0.000 -103.668 :1S 001: 1S -513.047613550 Ry :2S 001: 2S -58.980130485 Ry :2PP001: 2P* -50.681662541 Ry :2P 001: 2P -49.764294328 Ry :3S 001: 3S -5.641094612 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.235 0.000 0.000 178.235 :1S 002: 1S -130.049669862 Ry :2S 002: 2S -9.057441814 Ry :2PP002: 2P* -5.858501202 Ry :2P 002: 2P -5.811011617 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252112 0.000000 14883.087584 14889.339695 :RTO002: 2 7.324546 0.000000 1886.295095 1893.619641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0001334 for atom 1 spin 1) 0.0001144 :BIG check (qbig,qrms,qtot) 0.445D-04 0.820D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63612 DISTAN 0.0001000 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000477 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8896 Expected 0.2852 Next 0.1452 All 0.9046 :INFO : Bounds 0.570D-01 0.200D+00 0.689D+00 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.532 RED 0.890 PRED 0.285 NEXT 0.145 :INFO : DMIXM and Projections 0.570D-01 0.145D+00 :DIRP : |BROYD|= 0.367D-03 |PRATT|= 0.880D-04 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.828D-03 |PRATT|= 0.238D-03 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.402 0.000 0.000 11.402 partial forces :FOR002: 2.ATOM 8.125 0.000 0.000 -8.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.583 6.583 6.583 partial forces :FCA002: 2.ATOM -4.691 -4.691 -4.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.582947418 6.582947418 6.582947418 partial forces :FGL002: 2.ATOM -4.690970687 -4.690970687 -4.690970687 partial forces ------- FeSi.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85297 *10**21 V / m**2 V20 TOT/SRF= 2.47075 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42649 0.00000 0.00000 -1.42649 0.00000 0.00000 0.00000 -1.42649 0.00000 0.00000 -1.42649 0.00000 0.00000 0.00000 2.85297 0.00000 0.00000 2.85297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.07027 *10**21 V / m**2 V20 TOT/SRF= -2.65894 0.05515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53514 0.00000 0.00000 1.53514 0.00000 0.00000 0.00000 1.53514 0.00000 0.00000 1.53514 0.00000 0.00000 0.00000 -3.07027 0.00000 0.00000 -3.07027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.343 0.000 0.000 115.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.254 0.000 0.000 -186.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611776E-03 :DEN : DENSITY INTEGRALS = -5375.556531 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601727 -3.1601727 -3.1601727 -3.1561863 -3.1454565 :EIG00006: -3.1454565 -3.1454565 -3.1417812 -3.1417812 -3.1404292 :EIG00011: -3.1404292 -3.1404292 -0.1815056 0.2046142 0.2046142 :EIG00016: 0.2046142 0.4030884 0.4030884 0.4030884 0.5095467 :EIG00021: 0.5095467 0.5095467 0.5369738 0.5568185 0.5568185 :EIG00026: 0.5732937 0.5732937 0.5732937 0.6172139 0.6172139 :EIG00031: 0.6172139 0.7208346 0.7208346 0.7208346 0.7311493 :EIG00036: 0.7311493 0.7852003 0.7852003 0.7852003 0.9735073 :EIG00041: 0.9735073 0.9735073 1.0150070 1.0150070 1.0597647 :EIG00046: 1.0597647 1.0597647 1.1729577 1.2530340 1.2530340 :EIG00051: 1.2530340 1.3937324 1.3937324 1.3937324 1.4904563 :EIG00056: 1.5381944 1.5426450 1.5426450 1.5426450 1.8747627 :EIG00061: 1.8747627 2.0495517 2.0495517 2.0495517 2.1077950 :EIG00066: 2.1496044 2.1496044 2.2019406 2.2019406 2.2019406 :EIG00071: 2.3174414 2.3174414 2.3174414 2.4748189 2.4748189 :EIG00076: 2.4748189 2.5107404 2.5107404 2.5434557 2.5434557 :EIG00081: 2.5434557 2.7227784 2.7227784 2.7227784 2.7764577 :EIG00086: 2.8885310 2.8885310 2.8885310 2.9033335 2.9310393 :EIG00091: 2.9310393 2.9310393 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568576 0.599123 2.00000000 :BAN00027: 27 0.571193 0.623992 2.00000000 :BAN00028: 28 0.572075 0.624961 2.00000000 :BAN00029: 29 0.600365 0.682787 2.00000000 :BAN00030: 30 0.613453 0.683794 2.00000000 :BAN00031: 31 0.617214 0.688489 2.00000000 :BAN00032: 32 0.653219 0.720835 2.00000000 :BAN00033: 33 0.670311 0.720835 2.00000000 :BAN00034: 34 0.670881 0.729712 2.00000000 :BAN00035: 35 0.691826 0.736758 2.00000000 :BAN00036: 36 0.692213 0.739478 2.00000000 :BAN00037: 37 0.746786 0.785996 0.00000000 :BAN00038: 38 0.751920 0.787444 0.00000000 :BAN00039: 39 0.776401 0.882790 0.00000000 :BAN00040: 40 0.776950 0.973507 0.00000000 :BAN00041: 41 0.898599 1.152182 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81595 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1713 0.0240 2.1533 4.2916 0.0000 1.4250 2.5928 2.1535 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2242 0.4665 0.3723 6.1713 0.6269 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.701684 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4309 0.1573 0.5671 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.232555 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379999093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3576326839 = 26.3070452024 sum_i Sigma_oo(i)*n(i)/2= 81.8273467965 *n/2= 81.9447398823 :EORB -1.05459015736 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.938 0.000 0.000 -103.938 :1S 001: 1S -513.047587915 Ry :2S 001: 2S -58.980118501 Ry :2PP001: 2P* -50.681648824 Ry :2P 001: 2P -49.764280773 Ry :3S 001: 3S -5.641089998 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.167 0.000 0.000 178.167 :1S 002: 1S -130.049658020 Ry :2S 002: 2S -9.057442223 Ry :2PP002: 2P* -5.858500659 Ry :2P 002: 2P -5.811011111 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252109 0.000000 14883.088587 14889.340696 :RTO002: 2 7.324580 0.000000 1886.295076 1893.619656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892051 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DIS : CHARGE DISTANCE ( 0.0001085 for atom 1 spin 1) 0.0000902 :BIG check (qbig,qrms,qtot) 0.362D-04 0.651D-04 0.902D-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 6.63629 DISTAN 0.0000865 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000440 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.8941 Expected 0.1452 Next 0.1399 All 0.9147 :INFO : Bounds 0.623D-01 0.200D+00 0.715D+00 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 0.894 PRED 0.145 NEXT 0.140 :INFO : DMIXM and Projections 0.623D-01 0.140D+00 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.837D-04 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.967D-04 |PRATT|= 0.239D-03 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.405 0.000 0.000 11.405 partial forces :FOR002: 2.ATOM 8.087 0.000 0.000 -8.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.585 6.585 6.585 partial forces :FCA002: 2.ATOM -4.669 -4.669 -4.669 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.584679469 6.584679469 6.584679469 partial forces :FGL002: 2.ATOM -4.669031378 -4.669031378 -4.669031378 partial forces ------- FeSi.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85333 *10**21 V / m**2 V20 TOT/SRF= 2.47106 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42666 0.00000 0.00000 -1.42666 0.00000 0.00000 0.00000 -1.42666 0.00000 0.00000 -1.42666 0.00000 0.00000 0.00000 2.85333 0.00000 0.00000 2.85333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.07035 *10**21 V / m**2 V20 TOT/SRF= -2.65900 0.05514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 -3.07035 0.00000 0.00000 -3.07035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.329 0.000 0.000 115.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.242 0.000 0.000 -186.242 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611923E-03 :DEN : DENSITY INTEGRALS = -5375.556571 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96542 -0.82484 v5,v5c,v5x 0.14059 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601726 -3.1601726 -3.1601726 -3.1561862 -3.1454563 :EIG00006: -3.1454563 -3.1454563 -3.1417810 -3.1417810 -3.1404290 :EIG00011: -3.1404290 -3.1404290 -0.1815055 0.2046143 0.2046143 :EIG00016: 0.2046143 0.4030884 0.4030884 0.4030884 0.5095470 :EIG00021: 0.5095470 0.5095470 0.5369738 0.5568186 0.5568186 :EIG00026: 0.5732936 0.5732936 0.5732936 0.6172139 0.6172139 :EIG00031: 0.6172139 0.7208346 0.7208346 0.7208346 0.7311494 :EIG00036: 0.7311494 0.7852005 0.7852005 0.7852005 0.9735074 :EIG00041: 0.9735074 0.9735074 1.0150071 1.0150071 1.0597647 :EIG00046: 1.0597647 1.0597647 1.1729576 1.2530338 1.2530338 :EIG00051: 1.2530338 1.3937325 1.3937325 1.3937325 1.4904567 :EIG00056: 1.5381942 1.5426451 1.5426451 1.5426451 1.8747627 :EIG00061: 1.8747627 2.0495518 2.0495518 2.0495518 2.1077948 :EIG00066: 2.1496045 2.1496045 2.2019408 2.2019408 2.2019408 :EIG00071: 2.3174413 2.3174413 2.3174413 2.4748188 2.4748188 :EIG00076: 2.4748188 2.5107405 2.5107405 2.5434556 2.5434556 :EIG00081: 2.5434556 2.7227783 2.7227783 2.7227783 2.7764573 :EIG00086: 2.8885309 2.8885309 2.8885309 2.9033339 2.9310394 :EIG00091: 2.9310394 2.9310394 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568576 0.599123 2.00000000 :BAN00027: 27 0.571193 0.623992 2.00000000 :BAN00028: 28 0.572075 0.624961 2.00000000 :BAN00029: 29 0.600365 0.682787 2.00000000 :BAN00030: 30 0.613453 0.683794 2.00000000 :BAN00031: 31 0.617214 0.688489 2.00000000 :BAN00032: 32 0.653219 0.720835 2.00000000 :BAN00033: 33 0.670311 0.720835 2.00000000 :BAN00034: 34 0.670881 0.729712 2.00000000 :BAN00035: 35 0.691826 0.736759 2.00000000 :BAN00036: 36 0.692213 0.739478 2.00000000 :BAN00037: 37 0.746787 0.785996 0.00000000 :BAN00038: 38 0.751920 0.787444 0.00000000 :BAN00039: 39 0.776401 0.882791 0.00000000 :BAN00040: 40 0.776950 0.973507 0.00000000 :BAN00041: 41 0.898599 1.152182 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :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 = 0.81585 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1722 0.0240 2.1533 4.2916 0.0000 1.4239 2.5932 2.1551 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 -3.1482 0.0001 -3.1462 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: 0.3468 0.2239 0.4664 0.3718 6.1721 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.710057 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9168 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2191 0.9163 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230480 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378679057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.940 0.000 0.000 -103.940 :1S 001: 1S -513.047588399 Ry :2S 001: 2S -58.980118802 Ry :2PP001: 2P* -50.681649150 Ry :2P 001: 2P -49.764281097 Ry :3S 001: 3S -5.641089852 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.157 0.000 0.000 178.157 :1S 002: 1S -130.049656244 Ry :2S 002: 2S -9.057441287 Ry :2PP002: 2P* -5.858499658 Ry :2P 002: 2P -5.811010113 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251397 0.000000 14883.088642 14889.340039 :RTO002: 2 7.324581 0.000000 1886.295073 1893.619655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003526 :DIS : CHARGE DISTANCE ( 0.0008531 for atom 1 spin 1) 0.0006028 :BIG check (qbig,qrms,qtot) 0.284D-03 0.462D-03 0.603D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63631 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001119 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 2.0164 Expected 0.1399 Next 0.0553 All 2.4224 :INFO : Bounds 0.311D-01 0.200D+00 0.181D+01 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 2.016 PRED 0.140 NEXT 0.055 :INFO : DMIXM and Projections 0.311D-01 0.553D-01 :DIRP : |BROYD|= 0.814D-04 |PRATT|= 0.543D-04 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.363D-03 |PRATT|= 0.289D-03 ANGLE= 62.6 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724451 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.389 0.000 0.000 11.389 partial forces :FOR002: 2.ATOM 8.085 0.000 0.000 -8.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.575 6.575 6.575 partial forces :FCA002: 2.ATOM -4.668 -4.668 -4.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.575441865 6.575441865 6.575441865 partial forces :FGL002: 2.ATOM -4.667876677 -4.667876677 -4.667876677 partial forces ------- FeSi.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85402 *10**21 V / m**2 V20 TOT/SRF= 2.47165 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42701 0.00000 0.00000 -1.42701 0.00000 0.00000 0.00000 -1.42701 0.00000 0.00000 -1.42701 0.00000 0.00000 0.00000 2.85402 0.00000 0.00000 2.85402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.07042 *10**21 V / m**2 V20 TOT/SRF= -2.65907 0.05514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 -3.07042 0.00000 0.00000 -3.07042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.227 0.000 0.000 115.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.246 0.000 0.000 -186.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612001E-03 :DEN : DENSITY INTEGRALS = -5375.557861 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601620 -3.1601620 -3.1601620 -3.1561757 -3.1454400 :EIG00006: -3.1454400 -3.1454400 -3.1417646 -3.1417646 -3.1404126 :EIG00011: -3.1404126 -3.1404126 -0.1815066 0.2046140 0.2046140 :EIG00016: 0.2046140 0.4030901 0.4030901 0.4030901 0.5095509 :EIG00021: 0.5095509 0.5095509 0.5369797 0.5568246 0.5568246 :EIG00026: 0.5733032 0.5733032 0.5733032 0.6172215 0.6172215 :EIG00031: 0.6172215 0.7208448 0.7208448 0.7208448 0.7311633 :EIG00036: 0.7311633 0.7852104 0.7852104 0.7852104 0.9735109 :EIG00041: 0.9735109 0.9735109 1.0150124 1.0150124 1.0597710 :EIG00046: 1.0597710 1.0597710 1.1729595 1.2530366 1.2530366 :EIG00051: 1.2530366 1.3937319 1.3937319 1.3937319 1.4904566 :EIG00056: 1.5381945 1.5426462 1.5426462 1.5426462 1.8747625 :EIG00061: 1.8747625 2.0495517 2.0495517 2.0495517 2.1077943 :EIG00066: 2.1496034 2.1496034 2.2019395 2.2019395 2.2019395 :EIG00071: 2.3174412 2.3174412 2.3174412 2.4748189 2.4748189 :EIG00076: 2.4748189 2.5107392 2.5107392 2.5434564 2.5434564 :EIG00081: 2.5434564 2.7227796 2.7227796 2.7227796 2.7764567 :EIG00086: 2.8885327 2.8885327 2.8885328 2.9033339 2.9310396 :EIG00091: 2.9310396 2.9310396 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568585 0.599130 2.00000000 :BAN00027: 27 0.571202 0.624001 2.00000000 :BAN00028: 28 0.572084 0.624970 2.00000000 :BAN00029: 29 0.600373 0.682799 2.00000000 :BAN00030: 30 0.613458 0.683806 2.00000000 :BAN00031: 31 0.617222 0.688500 2.00000000 :BAN00032: 32 0.653229 0.720845 2.00000000 :BAN00033: 33 0.670320 0.720845 2.00000000 :BAN00034: 34 0.670890 0.729725 2.00000000 :BAN00035: 35 0.691835 0.736770 2.00000000 :BAN00036: 36 0.692224 0.739488 2.00000000 :BAN00037: 37 0.746798 0.786005 0.00000000 :BAN00038: 38 0.751931 0.787453 0.00000000 :BAN00039: 39 0.776412 0.882798 0.00000000 :BAN00040: 40 0.776961 0.973511 0.00000000 :BAN00041: 41 0.898608 1.152182 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :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 = 0.81586 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1721 0.0240 2.1533 4.2916 0.0000 1.4238 2.5931 2.1551 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 -3.1482 0.0001 -3.1462 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: 0.3468 0.2239 0.4664 0.3718 6.1720 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.709004 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9168 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9163 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230414 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378045557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.859 0.000 0.000 -103.859 :1S 001: 1S -513.047570291 Ry :2S 001: 2S -58.980098271 Ry :2PP001: 2P* -50.681628819 Ry :2P 001: 2P -49.764260751 Ry :3S 001: 3S -5.641074713 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.157 0.000 0.000 178.157 :1S 002: 1S -130.049664738 Ry :2S 002: 2S -9.057446478 Ry :2PP002: 2P* -5.858505094 Ry :2P 002: 2P -5.811015537 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251414 0.000000 14883.088605 14889.340019 :RTO002: 2 7.324649 0.000000 1886.295108 1893.619757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003231 :DIS : CHARGE DISTANCE ( 0.0007698 for atom 1 spin 1) 0.0005464 :BIG check (qbig,qrms,qtot) 0.257D-03 0.417D-03 0.546D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63623 DISTAN 0.0001042 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001004 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9152 Expected 0.0553 Next 0.0606 All 0.8989 :INFO : Bounds 0.346D-01 0.200D+00 0.165D+01 0.346D-01 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.915 PRED 0.055 NEXT 0.061 :INFO : DMIXM and Projections 0.346D-01 0.606D-01 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.564D-04 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.801D-04 |PRATT|= 0.289D-03 ANGLE= 116.4 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.368 0.000 0.000 11.368 partial forces :FOR002: 2.ATOM 8.089 0.000 0.000 -8.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.563 6.563 6.563 partial forces :FCA002: 2.ATOM -4.670 -4.670 -4.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.563317510 6.563317510 6.563317510 partial forces :FGL002: 2.ATOM -4.670186078 -4.670186078 -4.670186078 partial forces ------- FeSi.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85424 *10**21 V / m**2 V20 TOT/SRF= 2.47184 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42712 0.00000 0.00000 -1.42712 0.00000 0.00000 0.00000 -1.42712 0.00000 0.00000 -1.42712 0.00000 0.00000 0.00000 2.85424 0.00000 0.00000 2.85424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38503E+00 :EFG002: EFG = -3.07037 *10**21 V / m**2 V20 TOT/SRF= -2.65901 0.05515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 -3.07037 0.00000 0.00000 -3.07037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.271 0.000 0.000 115.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.245 0.000 0.000 -186.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611954E-03 :DEN : DENSITY INTEGRALS = -5375.557648 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601655 -3.1601655 -3.1601655 -3.1561792 -3.1454436 :EIG00006: -3.1454436 -3.1454436 -3.1417683 -3.1417683 -3.1404163 :EIG00011: -3.1404163 -3.1404163 -0.1815062 0.2046142 0.2046142 :EIG00016: 0.2046142 0.4030896 0.4030896 0.4030896 0.5095498 :EIG00021: 0.5095498 0.5095498 0.5369777 0.5568230 0.5568230 :EIG00026: 0.5733008 0.5733008 0.5733008 0.6172198 0.6172198 :EIG00031: 0.6172198 0.7208422 0.7208422 0.7208422 0.7311602 :EIG00036: 0.7311602 0.7852078 0.7852078 0.7852078 0.9735101 :EIG00041: 0.9735101 0.9735101 1.0150112 1.0150112 1.0597697 :EIG00046: 1.0597697 1.0597697 1.1729589 1.2530358 1.2530358 :EIG00051: 1.2530358 1.3937322 1.3937322 1.3937322 1.4904564 :EIG00056: 1.5381943 1.5426462 1.5426462 1.5426462 1.8747627 :EIG00061: 1.8747627 2.0495519 2.0495519 2.0495519 2.1077944 :EIG00066: 2.1496039 2.1496039 2.2019399 2.2019399 2.2019399 :EIG00071: 2.3174412 2.3174412 2.3174413 2.4748188 2.4748188 :EIG00076: 2.4748188 2.5107397 2.5107397 2.5434562 2.5434562 :EIG00081: 2.5434562 2.7227793 2.7227793 2.7227793 2.7764569 :EIG00086: 2.8885323 2.8885323 2.8885323 2.9033338 2.9310397 :EIG00091: 2.9310397 2.9310397 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568583 0.599128 2.00000000 :BAN00027: 27 0.571199 0.623999 2.00000000 :BAN00028: 28 0.572082 0.624968 2.00000000 :BAN00029: 29 0.600371 0.682796 2.00000000 :BAN00030: 30 0.613457 0.683804 2.00000000 :BAN00031: 31 0.617220 0.688497 2.00000000 :BAN00032: 32 0.653226 0.720842 2.00000000 :BAN00033: 33 0.670318 0.720842 2.00000000 :BAN00034: 34 0.670888 0.729722 2.00000000 :BAN00035: 35 0.691833 0.736767 2.00000000 :BAN00036: 36 0.692221 0.739486 2.00000000 :BAN00037: 37 0.746795 0.786002 0.00000000 :BAN00038: 38 0.751928 0.787450 0.00000000 :BAN00039: 39 0.776409 0.882796 0.00000000 :BAN00040: 40 0.776958 0.973510 0.00000000 :BAN00041: 41 0.898606 1.152182 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :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 = 0.81586 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1721 0.0240 2.1533 4.2916 0.0000 1.4239 2.5932 2.1551 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 -3.1482 0.0001 -3.1462 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: 0.3468 0.2239 0.4664 0.3718 6.1720 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.709013 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: 0.7499 0.9168 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9163 0.4306 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.230439 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378204944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.891 0.000 0.000 -103.891 :1S 001: 1S -513.047572993 Ry :2S 001: 2S -58.980102492 Ry :2PP001: 2P* -50.681632866 Ry :2P 001: 2P -49.764264813 Ry :3S 001: 3S -5.641078465 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.157 0.000 0.000 178.157 :1S 002: 1S -130.049659967 Ry :2S 002: 2S -9.057443930 Ry :2PP002: 2P* -5.858502384 Ry :2P 002: 2P -5.811012834 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251412 0.000000 14883.088706 14889.340118 :RTO002: 2 7.324629 0.000000 1886.295094 1893.619723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898841 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003317 :DIS : CHARGE DISTANCE ( 0.0007906 for atom 1 spin 1) 0.0005612 :BIG check (qbig,qrms,qtot) 0.264D-03 0.429D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63624 DISTAN 0.0001065 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001033 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0251 Expected 0.0606 Next 0.2653 All 1.0279 :INFO : Bounds 0.337D-01 0.200D+00 0.377D+00 0.337D-01 :DIRM : MEMORY 8/8 RESCALE 3.568 RED 1.025 PRED 0.061 NEXT 0.265 :INFO : DMIXM and Projections 0.337D-01 0.265D+00 :DIRP : |BROYD|= 0.557D-03 |PRATT|= 0.560D-04 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.289D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.380 0.000 0.000 11.380 partial forces :FOR002: 2.ATOM 8.088 0.000 0.000 -8.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.570 6.570 6.570 partial forces :FCA002: 2.ATOM -4.670 -4.670 -4.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.570245713 6.570245713 6.570245713 partial forces :FGL002: 2.ATOM -4.669608728 -4.669608728 -4.669608728 partial forces ------- FeSi.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.84707 *10**21 V / m**2 V20 TOT/SRF= 2.46563 0.10894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42353 0.00000 0.00000 -1.42353 0.00000 0.00000 0.00000 -1.42353 0.00000 0.00000 -1.42353 0.00000 0.00000 0.00000 2.84707 0.00000 0.00000 2.84707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38501E+00 :EFG002: EFG = -3.07180 *10**21 V / m**2 V20 TOT/SRF= -2.66025 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53590 0.00000 0.00000 1.53590 0.00000 0.00000 0.00000 1.53590 0.00000 0.00000 1.53590 0.00000 0.00000 0.00000 -3.07180 0.00000 0.00000 -3.07180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.297 0.000 0.000 114.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.159 0.000 0.000 -186.159 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613133E-03 :DEN : DENSITY INTEGRALS = -5375.565251 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600580 -3.1600580 -3.1600580 -3.1560713 -3.1453499 :EIG00006: -3.1453499 -3.1453499 -3.1416743 -3.1416743 -3.1403222 :EIG00011: -3.1403222 -3.1403222 -0.1815133 0.2046106 0.2046106 :EIG00016: 0.2046106 0.4031044 0.4031044 0.4031044 0.5095870 :EIG00021: 0.5095870 0.5095870 0.5370374 0.5568686 0.5568686 :EIG00026: 0.5733608 0.5733608 0.5733608 0.6172626 0.6172626 :EIG00031: 0.6172626 0.7209134 0.7209134 0.7209134 0.7312377 :EIG00036: 0.7312377 0.7852856 0.7852856 0.7852856 0.9735413 :EIG00041: 0.9735413 0.9735413 1.0150473 1.0150473 1.0598028 :EIG00046: 1.0598028 1.0598028 1.1729753 1.2530565 1.2530565 :EIG00051: 1.2530565 1.3937267 1.3937267 1.3937267 1.4904660 :EIG00056: 1.5381989 1.5426489 1.5426489 1.5426489 1.8747588 :EIG00061: 1.8747588 2.0495499 2.0495499 2.0495499 2.1077945 :EIG00066: 2.1495949 2.1495949 2.2019323 2.2019323 2.2019323 :EIG00071: 2.3174401 2.3174401 2.3174401 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107292 2.5107292 2.5434599 2.5434599 :EIG00081: 2.5434599 2.7227855 2.7227855 2.7227855 2.7764483 :EIG00086: 2.8885457 2.8885457 2.8885457 2.9033415 2.9310401 :EIG00091: 2.9310401 2.9310401 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568641 0.599176 2.00000000 :BAN00027: 27 0.571257 0.624065 2.00000000 :BAN00028: 28 0.572140 0.625034 2.00000000 :BAN00029: 29 0.600421 0.682865 2.00000000 :BAN00030: 30 0.613493 0.683872 2.00000000 :BAN00031: 31 0.617263 0.688570 2.00000000 :BAN00032: 32 0.653297 0.720913 2.00000000 :BAN00033: 33 0.670384 0.720913 2.00000000 :BAN00034: 34 0.670954 0.729800 2.00000000 :BAN00035: 35 0.691911 0.736841 2.00000000 :BAN00036: 36 0.692296 0.739561 2.00000000 :BAN00037: 37 0.746878 0.786070 0.00000000 :BAN00038: 38 0.752006 0.787517 0.00000000 :BAN00039: 39 0.776487 0.882848 0.00000000 :BAN00040: 40 0.777036 0.973541 0.00000000 :BAN00041: 41 0.898663 1.152179 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73956 :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 = 0.81594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991142 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1716 0.0240 2.1533 4.2916 0.0000 1.4238 2.5930 2.1549 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 -3.1481 0.0001 -3.1461 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: 0.3468 0.2240 0.4664 0.3718 6.1716 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.712236 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9164 0.4306 0.1573 0.5670 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.229859 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.373850718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.235 0.000 0.000 -103.235 :1S 001: 1S -513.047467576 Ry :2S 001: 2S -58.979971423 Ry :2PP001: 2P* -50.681504359 Ry :2P 001: 2P -49.764136080 Ry :3S 001: 3S -5.640975615 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.062 0.000 0.000 178.062 :1S 002: 1S -130.049750079 Ry :2S 002: 2S -9.057494543 Ry :2PP002: 2P* -5.858555860 Ry :2P 002: 2P -5.811066179 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251487 0.000000 14883.086024 14889.337511 :RTO002: 2 7.325144 0.000000 1886.295321 1893.620465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001128 :DIS : CHARGE DISTANCE ( 0.0002505 for atom 1 spin 1) 0.0001817 :BIG check (qbig,qrms,qtot) 0.835D-04 0.137D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63608 DISTAN 0.0000771 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000327 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5586 Expected 0.2653 Next 0.7147 All 0.3388 :INFO : Bounds 0.674D-01 0.200D+00 0.140D+00 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 0.559 PRED 0.265 NEXT 0.715 :INFO : DMIXM and Projections 0.674D-01 0.715D+00 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.781D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.196D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.062 0.000 0.000 11.062 partial forces :FOR002: 2.ATOM 8.097 0.000 0.000 -8.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.387 6.387 6.387 partial forces :FCA002: 2.ATOM -4.675 -4.675 -4.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.386648337 6.386648337 6.386648337 partial forces :FGL002: 2.ATOM -4.674804880 -4.674804880 -4.674804880 partial forces ------- FeSi.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.84829 *10**21 V / m**2 V20 TOT/SRF= 2.46669 0.10897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42414 0.00000 0.00000 -1.42414 0.00000 0.00000 0.00000 -1.42414 0.00000 0.00000 -1.42414 0.00000 0.00000 0.00000 2.84829 0.00000 0.00000 2.84829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38500E+00 :EFG002: EFG = -3.07137 *10**21 V / m**2 V20 TOT/SRF= -2.65989 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 1.53569 0.00000 0.00000 1.53569 0.00000 0.00000 0.00000 1.53569 0.00000 0.00000 1.53569 0.00000 0.00000 0.00000 -3.07137 0.00000 0.00000 -3.07137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 114.471 0.000 0.000 114.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.240 0.000 0.000 -186.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612677E-03 :DEN : DENSITY INTEGRALS = -5375.566142 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600523 -3.1600523 -3.1600523 -3.1560656 -3.1453378 :EIG00006: -3.1453378 -3.1453378 -3.1416622 -3.1416622 -3.1403101 :EIG00011: -3.1403101 -3.1403101 -0.1815152 0.2046092 0.2046092 :EIG00016: 0.2046092 0.4031049 0.4031049 0.4031049 0.5095880 :EIG00021: 0.5095880 0.5095880 0.5370408 0.5568720 0.5568720 :EIG00026: 0.5733679 0.5733679 0.5733679 0.6172687 0.6172687 :EIG00031: 0.6172687 0.7209208 0.7209208 0.7209208 0.7312485 :EIG00036: 0.7312485 0.7852917 0.7852917 0.7852917 0.9735423 :EIG00041: 0.9735423 0.9735423 1.0150503 1.0150503 1.0598073 :EIG00046: 1.0598073 1.0598073 1.1729760 1.2530587 1.2530587 :EIG00051: 1.2530587 1.3937253 1.3937253 1.3937253 1.4904633 :EIG00056: 1.5381993 1.5426488 1.5426488 1.5426488 1.8747580 :EIG00061: 1.8747580 2.0495483 2.0495483 2.0495483 2.1077944 :EIG00066: 2.1495931 2.1495931 2.2019292 2.2019292 2.2019292 :EIG00071: 2.3174399 2.3174399 2.3174399 2.4748198 2.4748198 :EIG00076: 2.4748198 2.5107270 2.5107270 2.5434605 2.5434605 :EIG00081: 2.5434605 2.7227860 2.7227860 2.7227860 2.7764487 :EIG00086: 2.8885465 2.8885465 2.8885465 2.9033390 2.9310391 :EIG00091: 2.9310391 2.9310391 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568647 0.599182 2.00000000 :BAN00027: 27 0.571263 0.624071 2.00000000 :BAN00028: 28 0.572146 0.625040 2.00000000 :BAN00029: 29 0.600427 0.682874 2.00000000 :BAN00030: 30 0.613497 0.683882 2.00000000 :BAN00031: 31 0.617269 0.688578 2.00000000 :BAN00032: 32 0.653303 0.720921 2.00000000 :BAN00033: 33 0.670390 0.720921 2.00000000 :BAN00034: 34 0.670961 0.729811 2.00000000 :BAN00035: 35 0.691917 0.736850 2.00000000 :BAN00036: 36 0.692304 0.739568 2.00000000 :BAN00037: 37 0.746886 0.786076 0.00000000 :BAN00038: 38 0.752014 0.787523 0.00000000 :BAN00039: 39 0.776495 0.882852 0.00000000 :BAN00040: 40 0.777043 0.973542 0.00000000 :BAN00041: 41 0.898669 1.152177 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73957 :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 = 0.81595 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1716 0.0240 2.1533 4.2916 0.0000 1.4238 2.5930 2.1549 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 -3.1481 0.0001 -3.1461 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: 0.3468 0.2240 0.4664 0.3718 6.1715 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.711167 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9164 0.4306 0.1573 0.5670 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.229873 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.373427984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.331 0.000 0.000 -103.331 :1S 001: 1S -513.047455667 Ry :2S 001: 2S -58.979959094 Ry :2PP001: 2P* -50.681492055 Ry :2P 001: 2P -49.764123776 Ry :3S 001: 3S -5.640965222 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.126 0.000 0.000 178.126 :1S 002: 1S -130.049748726 Ry :2S 002: 2S -9.057497861 Ry :2PP002: 2P* -5.858558841 Ry :2P 002: 2P -5.811069174 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251492 0.000000 14883.086239 14889.337731 :RTO002: 2 7.325205 0.000000 1886.295299 1893.620504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000840 :DIS : CHARGE DISTANCE ( 0.0001966 for atom 1 spin 1) 0.0001403 :BIG check (qbig,qrms,qtot) 0.655D-04 0.107D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63601 DISTAN 0.0000655 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000257 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.8191 Expected 0.7147 Next 0.3641 All 0.7972 :INFO : Bounds 0.846D-01 0.200D+00 0.275D+00 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 3.307 RED 0.819 PRED 0.715 NEXT 0.364 :INFO : DMIXM and Projections 0.846D-01 0.364D+00 :DIRP : |BROYD|= 0.720D-03 |PRATT|= 0.801D-04 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.194D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.140 0.000 0.000 11.140 partial forces :FOR002: 2.ATOM 8.114 0.000 0.000 -8.114 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.432 6.432 6.432 partial forces :FCA002: 2.ATOM -4.685 -4.685 -4.685 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.431681656 6.431681656 6.431681656 partial forces :FGL002: 2.ATOM -4.684619834 -4.684619834 -4.684619834 partial forces ------- FeSi.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.85603 *10**21 V / m**2 V20 TOT/SRF= 2.47340 0.10908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42802 0.00000 0.00000 -1.42802 0.00000 0.00000 0.00000 -1.42802 0.00000 0.00000 -1.42802 0.00000 0.00000 0.00000 2.85603 0.00000 0.00000 2.85603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.38499E+00 :EFG002: EFG = -3.06859 *10**21 V / m**2 V20 TOT/SRF= -2.65748 0.05519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53429 0.00000 0.00000 1.53429 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 1.53429 0.00000 0.00000 0.00000 -3.06859 0.00000 0.00000 -3.06859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.789 0.000 0.000 115.789 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.692 0.000 0.000 -186.692 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609850E-03 :DEN : DENSITY INTEGRALS = -5375.566706 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600684 -3.1600684 -3.1600684 -3.1560822 -3.1453227 :EIG00006: -3.1453227 -3.1453227 -3.1416473 -3.1416473 -3.1402956 :EIG00011: -3.1402956 -3.1402956 -0.1815220 0.2046032 0.2046032 :EIG00016: 0.2046032 0.4031011 0.4031011 0.4031011 0.5095770 :EIG00021: 0.5095770 0.5095770 0.5370337 0.5568691 0.5568691 :EIG00026: 0.5733760 0.5733760 0.5733760 0.6172784 0.6172784 :EIG00031: 0.6172784 0.7209261 0.7209261 0.7209261 0.7312653 :EIG00036: 0.7312653 0.7852878 0.7852878 0.7852878 0.9735332 :EIG00041: 0.9735332 0.9735332 1.0150481 1.0150481 1.0598130 :EIG00046: 1.0598130 1.0598130 1.1729718 1.2530611 1.2530611 :EIG00051: 1.2530611 1.3937202 1.3937202 1.3937202 1.4904461 :EIG00056: 1.5381993 1.5426459 1.5426459 1.5426459 1.8747547 :EIG00061: 1.8747547 2.0495398 2.0495398 2.0495398 2.1077940 :EIG00066: 2.1495867 2.1495867 2.2019164 2.2019164 2.2019164 :EIG00071: 2.3174388 2.3174388 2.3174388 2.4748167 2.4748167 :EIG00076: 2.4748167 2.5107194 2.5107194 2.5434612 2.5434612 :EIG00081: 2.5434612 2.7227848 2.7227848 2.7227848 2.7764539 :EIG00086: 2.8885437 2.8885437 2.8885437 2.9033220 2.9310324 :EIG00091: 2.9310324 2.9310324 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568652 0.599188 2.00000000 :BAN00027: 27 0.571268 0.624072 2.00000000 :BAN00028: 28 0.572150 0.625040 2.00000000 :BAN00029: 29 0.600433 0.682889 2.00000000 :BAN00030: 30 0.613501 0.683898 2.00000000 :BAN00031: 31 0.617278 0.688586 2.00000000 :BAN00032: 32 0.653303 0.720926 2.00000000 :BAN00033: 33 0.670393 0.720926 2.00000000 :BAN00034: 34 0.670964 0.729827 2.00000000 :BAN00035: 35 0.691914 0.736857 2.00000000 :BAN00036: 36 0.692307 0.739570 2.00000000 :BAN00037: 37 0.746887 0.786075 0.00000000 :BAN00038: 38 0.752014 0.787521 0.00000000 :BAN00039: 39 0.776499 0.882849 0.00000000 :BAN00040: 40 0.777047 0.973533 0.00000000 :BAN00041: 41 0.898673 1.152167 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73957 :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 = 0.81595 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1715 0.0240 2.1533 4.2916 0.0000 1.4238 2.5929 2.1549 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 -3.1480 0.0001 -3.1461 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: 0.3468 0.2240 0.4664 0.3718 6.1715 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.705903 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9165 0.4306 0.1573 0.5670 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230177 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.373302958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3451895683 = 26.3060734795 sum_i Sigma_oo(i)*n(i)/2= 81.8174652207 *n/2= 81.9377532578 :EORB -1.05619433632 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.127 0.000 0.000 -104.127 :1S 001: 1S -513.047452933 Ry :2S 001: 2S -58.979962420 Ry :2PP001: 2P* -50.681494846 Ry :2P 001: 2P -49.764126623 Ry :3S 001: 3S -5.640959829 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.497 0.000 0.000 178.497 :1S 002: 1S -130.049707120 Ry :2S 002: 2S -9.057495796 Ry :2PP002: 2P* -5.858553912 Ry :2P 002: 2P -5.811064367 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251469 0.000000 14883.088294 14889.339762 :RTO002: 2 7.325299 0.000000 1886.295078 1893.620377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0002834 for atom 1 spin 1) 0.0001567 :BIG check (qbig,qrms,qtot) 0.945D-04 0.142D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63584 DISTAN 0.0000296 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000403 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.1523 Expected 0.3641 Next 0.1705 All 1.4362 :INFO : Bounds 0.589D-01 0.200D+00 0.587D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.349 RED 1.152 PRED 0.364 NEXT 0.170 :INFO : DMIXM and Projections 0.589D-01 0.170D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.255D-04 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.663D-03 |PRATT|= 0.195D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6951758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.662 0.000 0.000 11.662 partial forces :FOR002: 2.ATOM 8.195 0.000 0.000 -8.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.733 6.733 6.733 partial forces :FCA002: 2.ATOM -4.731 -4.731 -4.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.733058480 6.733058480 6.733058480 partial forces :FGL002: 2.ATOM -4.731385204 -4.731385204 -4.731385204 partial forces