------- 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 = 12.992410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1728 0.0240 2.1533 4.2916 0.0000 1.4233 2.5923 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1480 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: 0.3469 0.2242 0.4664 0.3719 6.1728 0.6274 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.670635 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9170 0.1576 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: 0.7497 0.2191 0.9165 0.4308 0.1573 0.5671 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.232037 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.003974 :SUM : SUM OF EIGENVALUES = -51.365788630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3329236906 = 26.3049645737 sum_i Sigma_oo(i)*n(i)/2= 81.811476859 *n/2= 81.9336564868 :EORB -1.05859600959 ------- 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 6.252226 0.000000 14883.088294 14889.340520 :RTO002: 2 7.326289 0.000000 1886.295078 1893.621367 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6707302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9906885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.98139 1.00012 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 = 0.0016966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000713 :DIS : CHARGE DISTANCE ( 0.0016966 for atom 1 spin 1) 0.0008840 :BIG check (qbig,qrms,qtot) 0.566D-03 0.849D-03 0.884D-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 0.0002243 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002447 :REDuction and DMIX in Broyd: 1.0982 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6950843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719161 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 ------- FeSi.scf0 -------- --------- :ITE704:704. 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 = 2.85524 *10**21 V / m**2 V20 TOT/SRF= 2.47271 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 -1.42762 0.00000 0.00000 -1.42762 0.00000 0.00000 0.00000 -1.42762 0.00000 0.00000 -1.42762 0.00000 0.00000 0.00000 2.85524 0.00000 0.00000 2.85524 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 = 0.38498E+00 :EFG002: EFG = -3.06865 *10**21 V / m**2 V20 TOT/SRF= -2.65753 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 1.53432 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 -3.06865 0.00000 0.00000 -3.06865 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 115.742 0.000 0.000 115.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.656 0.000 0.000 -186.656 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609780E-03 :DEN : DENSITY INTEGRALS = -5375.572412 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82483 v5,v5c,v5x 0.14057 0.96539 -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: -3.1600169 -3.1600169 -3.1600169 -3.1560305 -3.1452743 :EIG00006: -3.1452743 -3.1452743 -3.1415988 -3.1415988 -3.1402469 :EIG00011: -3.1402469 -3.1402469 -0.1815262 0.2046017 0.2046017 :EIG00016: 0.2046017 0.4031052 0.4031052 0.4031052 0.5095944 :EIG00021: 0.5095944 0.5095944 0.5370602 0.5568900 0.5568900 :EIG00026: 0.5734035 0.5734035 0.5734035 0.6172994 0.6172994 :EIG00031: 0.6172994 0.7209604 0.7209604 0.7209604 0.7313041 :EIG00036: 0.7313041 0.7853256 0.7853256 0.7853256 0.9735502 :EIG00041: 0.9735502 0.9735502 1.0150667 1.0150667 1.0598303 :EIG00046: 1.0598303 1.0598303 1.1729780 1.2530681 1.2530681 :EIG00051: 1.2530681 1.3937169 1.3937169 1.3937169 1.4904492 :EIG00056: 1.5381996 1.5426487 1.5426487 1.5426487 1.8747521 :EIG00061: 1.8747521 2.0495396 2.0495396 2.0495396 2.1077952 :EIG00066: 2.1495825 2.1495825 2.2019128 2.2019128 2.2019128 :EIG00071: 2.3174372 2.3174372 2.3174372 2.4748150 2.4748150 :EIG00076: 2.4748150 2.5107143 2.5107143 2.5434612 2.5434612 :EIG00081: 2.5434612 2.7227864 2.7227864 2.7227864 2.7764488 :EIG00086: 2.8885487 2.8885487 2.8885487 2.9033233 2.9310330 :EIG00091: 2.9310330 2.9310330 ******************************************************** :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 0.568679 0.599210 2.00000000 :BAN00027: 27 0.571294 0.624104 2.00000000 :BAN00028: 28 0.572177 0.625072 2.00000000 :BAN00029: 29 0.600457 0.682923 2.00000000 :BAN00030: 30 0.613518 0.683932 2.00000000 :BAN00031: 31 0.617299 0.688621 2.00000000 :BAN00032: 32 0.653337 0.720960 2.00000000 :BAN00033: 33 0.670425 0.720960 2.00000000 :BAN00034: 34 0.670996 0.729866 2.00000000 :BAN00035: 35 0.691951 0.736894 2.00000000 :BAN00036: 36 0.692343 0.739607 2.00000000 :BAN00037: 37 0.746927 0.786107 0.00000000 :BAN00038: 38 0.752052 0.787553 0.00000000 :BAN00039: 39 0.776536 0.882875 0.00000000 :BAN00040: 40 0.777085 0.973550 0.00000000 :BAN00041: 41 0.898702 1.152167 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73961 :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 = 12.991547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1720 0.0240 2.1533 4.2916 0.0000 1.4232 2.5921 2.1567 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: 0.3469 0.2242 0.4665 0.3719 6.1719 0.6275 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.672958 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 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 -3.1508 0.0004 -3.1498 0.0002 -3.1491 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 0.9165 0.4308 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.231875 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.001120 :SUM : SUM OF EIGENVALUES = -51.365812278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3329236906 = 26.3049645737 sum_i Sigma_oo(i)*n(i)/2= 81.811476859 *n/2= 81.9336564868 :EORB -1.05859600959 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.083 0.000 0.000 -104.083 :1S 001: 1S -513.047358308 Ry :2S 001: 2S -58.979874528 Ry :2PP001: 2P* -50.681405562 Ry :2P 001: 2P -49.764037472 Ry :3S 001: 3S -5.640907647 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.467 0.000 0.000 178.467 :1S 002: 1S -130.049715982 Ry :2S 002: 2S -9.057504741 Ry :2PP002: 2P* -5.858562855 Ry :2P 002: 2P -5.811073310 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252264 0.000000 14883.087472 14889.339736 :RTO002: 2 7.326449 0.000000 1886.295075 1893.621523 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97854 1.00013 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6950844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000750 :DIS : CHARGE DISTANCE ( 0.0009803 for atom 1 spin 1) 0.0005276 :BIG check (qbig,qrms,qtot) 0.327D-03 0.492D-03 0.528D-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 6.63574 DISTAN 0.0001883 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001546 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.7430 Expected 1.0000 Next 0.6153 All 0.6415 :INFO : Bounds 0.390D-01 0.200D+00 0.163D+00 0.390D-01 :DIRM : MEMORY 1/8 RESCALE 4.178 RED 0.743 PRED 1.000 NEXT 0.615 :INFO : DMIXM and Projections 0.390D-01 0.615D+00 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.134D-03 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.800D-03 |PRATT|= 0.509D-03 ANGLE= 6.4 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6949619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.659 0.000 0.000 11.659 partial forces :FOR002: 2.ATOM 8.189 0.000 0.000 -8.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.731 6.731 6.731 partial forces :FCA002: 2.ATOM -4.728 -4.728 -4.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.731326429 6.731326429 6.731326429 partial forces :FGL002: 2.ATOM -4.727921102 -4.727921102 -4.727921102 partial forces ------- FeSi.scf0 -------- --------- :ITE705:705. 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 = 2.85331 *10**21 V / m**2 V20 TOT/SRF= 2.47104 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 -1.42666 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 2.85331 0.00000 0.00000 2.85331 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 = 0.38498E+00 :EFG002: EFG = -3.06877 *10**21 V / m**2 V20 TOT/SRF= -2.65763 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 1.53439 0.00000 0.00000 1.53439 0.00000 0.00000 0.00000 1.53439 0.00000 0.00000 1.53439 0.00000 0.00000 0.00000 -3.06877 0.00000 0.00000 -3.06877 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 115.645 0.000 0.000 115.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.545 0.000 0.000 -186.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609574E-03 :DEN : DENSITY INTEGRALS = -5375.579615 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -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: -3.1599565 -3.1599565 -3.1599565 -3.1559698 -3.1452217 :EIG00006: -3.1452217 -3.1452217 -3.1415460 -3.1415460 -3.1401940 :EIG00011: -3.1401940 -3.1401940 -0.1815269 0.2046041 0.2046041 :EIG00016: 0.2046041 0.4031112 0.4031112 0.4031112 0.5096170 :EIG00021: 0.5096170 0.5096170 0.5370909 0.5569151 0.5569151 :EIG00026: 0.5734331 0.5734331 0.5734331 0.6173230 0.6173230 :EIG00031: 0.6173230 0.7209985 0.7209985 0.7209985 0.7313453 :EIG00036: 0.7313453 0.7853696 0.7853696 0.7853696 0.9735738 :EIG00041: 0.9735738 0.9735738 1.0150903 1.0150903 1.0598510 :EIG00046: 1.0598510 1.0598510 1.1729871 1.2530764 1.2530764 :EIG00051: 1.2530764 1.3937167 1.3937167 1.3937167 1.4904570 :EIG00056: 1.5382017 1.5426560 1.5426560 1.5426560 1.8747524 :EIG00061: 1.8747524 2.0495440 2.0495440 2.0495440 2.1078005 :EIG00066: 2.1495822 2.1495822 2.2019137 2.2019137 2.2019137 :EIG00071: 2.3174382 2.3174382 2.3174382 2.4748151 2.4748151 :EIG00076: 2.4748151 2.5107131 2.5107131 2.5434632 2.5434632 :EIG00081: 2.5434632 2.7227908 2.7227908 2.7227908 2.7764456 :EIG00086: 2.8885570 2.8885570 2.8885570 2.9033287 2.9310382 :EIG00091: 2.9310382 2.9310382 ******************************************************** :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 0.568709 0.599235 2.00000000 :BAN00027: 27 0.571324 0.624139 2.00000000 :BAN00028: 28 0.572208 0.625107 2.00000000 :BAN00029: 29 0.600485 0.682959 2.00000000 :BAN00030: 30 0.613538 0.683968 2.00000000 :BAN00031: 31 0.617323 0.688660 2.00000000 :BAN00032: 32 0.653376 0.720998 2.00000000 :BAN00033: 33 0.670461 0.720998 2.00000000 :BAN00034: 34 0.671032 0.729907 2.00000000 :BAN00035: 35 0.691993 0.736933 2.00000000 :BAN00036: 36 0.692383 0.739648 2.00000000 :BAN00037: 37 0.746973 0.786144 0.00000000 :BAN00038: 38 0.752096 0.787590 0.00000000 :BAN00039: 39 0.776579 0.882906 0.00000000 :BAN00040: 40 0.777128 0.973574 0.00000000 :BAN00041: 41 0.898736 1.152171 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73965 :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 = 12.990615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1710 0.0240 2.1533 4.2916 0.0000 1.4231 2.5918 2.1561 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1709 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.676303 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: 0.7500 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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1490 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 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.231768 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.997969 :SUM : SUM OF EIGENVALUES = -51.365753491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3329236906 = 26.3049645737 sum_i Sigma_oo(i)*n(i)/2= 81.811476859 *n/2= 81.9336564868 :EORB -1.05859600959 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.989 0.000 0.000 -103.989 :1S 001: 1S -513.047241293 Ry :2S 001: 2S -58.979768333 Ry :2PP001: 2P* -50.681297285 Ry :2P 001: 2P -49.763929392 Ry :3S 001: 3S -5.640849133 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.374 0.000 0.000 178.374 :1S 002: 1S -130.049714732 Ry :2S 002: 2S -9.057504924 Ry :2PP002: 2P* -5.858562952 Ry :2P 002: 2P -5.811073414 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252330 0.000000 14883.086346 14889.338676 :RTO002: 2 7.326582 0.000000 1886.295053 1893.621635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97539 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6949619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001147 :DIS : CHARGE DISTANCE ( 0.0004781 for atom 1 spin 1) 0.0002964 :BIG check (qbig,qrms,qtot) 0.159D-03 0.246D-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 6.63562 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000852 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7760 Expected 0.6153 Next 0.6803 All 0.5791 :INFO : Bounds 0.673D-01 0.200D+00 0.147D+00 0.673D-01 :DIRM : MEMORY 2/8 RESCALE 3.635 RED 0.776 PRED 0.615 NEXT 0.680 :INFO : DMIXM and Projections 0.673D-01 0.680D+00 :DIRP : |BROYD|= 0.840D-03 |PRATT|= 0.191D-03 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.505D-03 ANGLE= 1.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.656 0.000 0.000 11.656 partial forces :FOR002: 2.ATOM 8.171 0.000 0.000 -8.171 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.730 6.730 6.730 partial forces :FCA002: 2.ATOM -4.718 -4.718 -4.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.729594379 6.729594379 6.729594379 partial forces :FGL002: 2.ATOM -4.717528798 -4.717528798 -4.717528798 partial forces ------- FeSi.scf0 -------- --------- :ITE706:706. 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 = 2.84641 *10**21 V / m**2 V20 TOT/SRF= 2.46507 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 -1.42321 0.00000 0.00000 -1.42321 0.00000 0.00000 0.00000 -1.42321 0.00000 0.00000 -1.42321 0.00000 0.00000 0.00000 2.84641 0.00000 0.00000 2.84641 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 = -3.06921 *10**21 V / m**2 V20 TOT/SRF= -2.65801 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 1.53460 0.00000 0.00000 1.53460 0.00000 0.00000 0.00000 1.53460 0.00000 0.00000 1.53460 0.00000 0.00000 0.00000 -3.06921 0.00000 0.00000 -3.06921 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 115.338 0.000 0.000 115.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.074 0.000 0.000 -186.074 :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 0.3608713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608713E-03 :DEN : DENSITY INTEGRALS = -5375.585681 (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 -0.82483 v5,v5c,v5x 0.14058 0.96542 -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: -3.1599313 -3.1599313 -3.1599313 -3.1559443 -3.1452251 :EIG00006: -3.1452251 -3.1452251 -3.1415494 -3.1415494 -3.1401971 :EIG00011: -3.1401971 -3.1401971 -0.1815012 0.2046316 0.2046316 :EIG00016: 0.2046316 0.4031221 0.4031221 0.4031221 0.5096400 :EIG00021: 0.5096400 0.5096400 0.5371025 0.5569290 0.5569290 :EIG00026: 0.5734303 0.5734303 0.5734303 0.6173264 0.6173264 :EIG00031: 0.6173264 0.7210020 0.7210020 0.7210020 0.7313372 :EIG00036: 0.7313372 0.7853853 0.7853853 0.7853853 0.9736066 :EIG00041: 0.9736066 0.9736066 1.0151123 1.0151123 1.0598628 :EIG00046: 1.0598628 1.0598628 1.1730038 1.2530820 1.2530820 :EIG00051: 1.2530820 1.3937407 1.3937407 1.3937407 1.4904859 :EIG00056: 1.5382144 1.5426847 1.5426847 1.5426847 1.8747738 :EIG00061: 1.8747738 2.0495752 2.0495752 2.0495752 2.1078274 :EIG00066: 2.1496116 2.1496116 2.2019469 2.2019469 2.2019469 :EIG00071: 2.3174566 2.3174566 2.3174566 2.4748300 2.4748301 :EIG00076: 2.4748301 2.5107433 2.5107433 2.5434771 2.5434771 :EIG00081: 2.5434771 2.7228082 2.7228082 2.7228082 2.7764617 :EIG00086: 2.8885759 2.8885759 2.8885759 2.9033549 2.9310686 :EIG00091: 2.9310686 2.9310686 ******************************************************** :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 0.568712 0.599237 2.00000000 :BAN00027: 27 0.571327 0.624146 2.00000000 :BAN00028: 28 0.572211 0.625115 2.00000000 :BAN00029: 29 0.600491 0.682954 2.00000000 :BAN00030: 30 0.613549 0.683961 2.00000000 :BAN00031: 31 0.617326 0.688660 2.00000000 :BAN00032: 32 0.653384 0.721002 2.00000000 :BAN00033: 33 0.670467 0.721002 2.00000000 :BAN00034: 34 0.671038 0.729899 2.00000000 :BAN00035: 35 0.692003 0.736934 2.00000000 :BAN00036: 36 0.692388 0.739655 2.00000000 :BAN00037: 37 0.746982 0.786156 0.00000000 :BAN00038: 38 0.752106 0.787603 0.00000000 :BAN00039: 39 0.776586 0.882925 0.00000000 :BAN00040: 40 0.777135 0.973607 0.00000000 :BAN00041: 41 0.898749 1.152204 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.)= 0.73965 :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 = 12.990607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1710 0.0240 2.1533 4.2916 0.0000 1.4231 2.5919 2.1560 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1709 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.681847 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.9165 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232220 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.997430 :SUM : SUM OF EIGENVALUES = -51.365495256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3329236906 = 26.3049645737 sum_i Sigma_oo(i)*n(i)/2= 81.811476859 *n/2= 81.9336564868 :EORB -1.05859600959 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.681 0.000 0.000 -103.681 :1S 001: 1S -513.047157391 Ry :2S 001: 2S -58.979706143 Ry :2PP001: 2P* -50.681231577 Ry :2P 001: 2P -49.763864006 Ry :3S 001: 3S -5.640841220 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.989 0.000 0.000 177.989 :1S 002: 1S -130.049644951 Ry :2S 002: 2S -9.057442712 Ry :2PP002: 2P* -5.858500278 Ry :2P 002: 2P -5.811010778 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252484 0.000000 14883.084890 14889.337375 :RTO002: 2 7.326303 0.000000 1886.294948 1893.621251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97485 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0002941 for atom 1 spin 1) 0.0001652 :BIG check (qbig,qrms,qtot) 0.980D-04 0.148D-03 0.165D-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 6.63549 DISTAN 0.0001028 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000541 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6057 Expected 0.6803 Next 0.4242 All 0.6272 :INFO : Bounds 0.107D+00 0.200D+00 0.236D+00 0.107D+00 :DIRM : MEMORY 3/8 RESCALE 3.486 RED 0.606 PRED 0.680 NEXT 0.424 :INFO : DMIXM and Projections 0.107D+00 0.424D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.168D-03 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.332D-02 |PRATT|= 0.502D-03 ANGLE= 8.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.657 0.000 0.000 11.657 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 6.730 6.730 6.730 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 6.730171729 6.730171729 6.730171729 partial forces :FGL002: 2.ATOM -4.667876677 -4.667876677 -4.667876677 partial forces ------- FeSi.scf0 -------- --------- :ITE707:707. 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 = 2.83715 *10**21 V / m**2 V20 TOT/SRF= 2.45704 0.10879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41857 0.00000 0.00000 -1.41857 0.00000 0.00000 0.00000 -1.41857 0.00000 0.00000 -1.41857 0.00000 0.00000 0.00000 2.83715 0.00000 0.00000 2.83715 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 = 0.38508E+00 :EFG002: EFG = -3.07002 *10**21 V / m**2 V20 TOT/SRF= -2.65872 0.05534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53501 0.00000 0.00000 1.53501 0.00000 0.00000 0.00000 1.53501 0.00000 0.00000 1.53501 0.00000 0.00000 0.00000 -3.07002 0.00000 0.00000 -3.07002 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 114.870 0.000 0.000 114.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.442 0.000 0.000 -185.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607473E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607473E-03 :DEN : DENSITY INTEGRALS = -5375.593768 (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 0.14062 0.96547 -0.82485 v5,v5c,v5x 0.14062 0.96547 -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)= -3.1600 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: -3.1598985 -3.1598985 -3.1598985 -3.1559111 -3.1452305 :EIG00006: -3.1452305 -3.1452305 -3.1415546 -3.1415546 -3.1402020 :EIG00011: -3.1402020 -3.1402020 -0.1814607 0.2046738 0.2046738 :EIG00016: 0.2046738 0.4031415 0.4031415 0.4031415 0.5096739 :EIG00021: 0.5096739 0.5096739 0.5371199 0.5569504 0.5569504 :EIG00026: 0.5734289 0.5734289 0.5734289 0.6173339 0.6173339 :EIG00031: 0.6173339 0.7210076 0.7210076 0.7210076 0.7313265 :EIG00036: 0.7313265 0.7854072 0.7854072 0.7854072 0.9736538 :EIG00041: 0.9736538 0.9736538 1.0151449 1.0151449 1.0598816 :EIG00046: 1.0598816 1.0598816 1.1730310 1.2530941 1.2530941 :EIG00051: 1.2530941 1.3937787 1.3937787 1.3937787 1.4905292 :EIG00056: 1.5382365 1.5427284 1.5427284 1.5427284 1.8748080 :EIG00061: 1.8748080 2.0496224 2.0496224 2.0496224 2.1078693 :EIG00066: 2.1496571 2.1496571 2.2019969 2.2019969 2.2019969 :EIG00071: 2.3174870 2.3174870 2.3174870 2.4748557 2.4748557 :EIG00076: 2.4748557 2.5107899 2.5107899 2.5435014 2.5435014 :EIG00081: 2.5435014 2.7228371 2.7228371 2.7228371 2.7764898 :EIG00086: 2.8886069 2.8886069 2.8886069 2.9033955 2.9311153 :EIG00091: 2.9311153 2.9311153 ******************************************************** :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 0.568718 0.599243 2.00000000 :BAN00027: 27 0.571333 0.624157 2.00000000 :BAN00028: 28 0.572216 0.625126 2.00000000 :BAN00029: 29 0.600502 0.682948 2.00000000 :BAN00030: 30 0.613566 0.683953 2.00000000 :BAN00031: 31 0.617334 0.688661 2.00000000 :BAN00032: 32 0.653396 0.721008 2.00000000 :BAN00033: 33 0.670477 0.721008 2.00000000 :BAN00034: 34 0.671047 0.729889 2.00000000 :BAN00035: 35 0.692017 0.736936 2.00000000 :BAN00036: 36 0.692395 0.739665 2.00000000 :BAN00037: 37 0.746994 0.786174 0.00000000 :BAN00038: 38 0.752120 0.787621 0.00000000 :BAN00039: 39 0.776597 0.882952 0.00000000 :BAN00040: 40 0.777146 0.973654 0.00000000 :BAN00041: 41 0.898769 1.152253 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73967 :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 = 12.989427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1699 0.0240 2.1533 4.2916 0.0000 1.4235 2.5933 2.1531 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 -3.1479 0.0001 -3.1460 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 0.2241 0.4664 0.3719 6.1698 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.759350 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.9164 0.4307 0.1573 0.5670 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233040 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.992527 :SUM : SUM OF EIGENVALUES = -51.373555038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3398953119 = 26.3054293961 sum_i Sigma_oo(i)*n(i)/2= 81.8142309549 *n/2= 81.9389584207 :EORB -1.0581051305 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.225 0.000 0.000 -103.225 :1S 001: 1S -513.047049083 Ry :2S 001: 2S -58.979625705 Ry :2PP001: 2P* -50.681146614 Ry :2P 001: 2P -49.763779458 Ry :3S 001: 3S -5.640831609 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.474 0.000 0.000 177.474 :1S 002: 1S -130.049555911 Ry :2S 002: 2S -9.057359106 Ry :2PP002: 2P* -5.858416389 Ry :2P 002: 2P -5.810926921 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251704 0.000000 14883.082924 14889.334628 :RTO002: 2 7.324488 0.000000 1886.294842 1893.619329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9877053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.96995 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002536 :DIS : CHARGE DISTANCE ( 0.0014679 for atom 1 spin 1) 0.0008607 :BIG check (qbig,qrms,qtot) 0.489D-03 0.745D-03 0.861D-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 6.63534 DISTAN 0.0002687 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002181 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 3.3989 Expected 0.4242 Next 0.0898 All 3.8955 :INFO : Bounds 0.536D-01 0.200D+00 0.111D+01 0.536D-01 :DIRM : MEMORY 4/8 RESCALE 3.557 RED 3.399 PRED 0.424 NEXT 0.090 :INFO : DMIXM and Projections 0.536D-01 0.898D-01 :DIRP : |BROYD|= 0.853D-03 |PRATT|= 0.224D-03 ANGLE= 48.7 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.979D-03 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.732606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.645 0.000 0.000 11.645 partial forces :FOR002: 2.ATOM 7.968 0.000 0.000 -7.968 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.723 6.723 6.723 partial forces :FCA002: 2.ATOM -4.600 -4.600 -4.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.723243526 6.723243526 6.723243526 partial forces :FGL002: 2.ATOM -4.600326699 -4.600326699 -4.600326699 partial forces ------- FeSi.scf0 -------- --------- :ITE708:708. 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 = 2.84503 *10**21 V / m**2 V20 TOT/SRF= 2.46386 0.10890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42251 0.00000 0.00000 -1.42251 0.00000 0.00000 0.00000 -1.42251 0.00000 0.00000 -1.42251 0.00000 0.00000 0.00000 2.84503 0.00000 0.00000 2.84503 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 = -3.06953 *10**21 V / m**2 V20 TOT/SRF= -2.65829 0.05528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53476 0.00000 0.00000 1.53476 0.00000 0.00000 0.00000 1.53476 0.00000 0.00000 1.53476 0.00000 0.00000 0.00000 -3.06953 0.00000 0.00000 -3.06953 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 115.211 0.000 0.000 115.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.911 0.000 0.000 -185.911 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608391E-03 :DEN : DENSITY INTEGRALS = -5375.584549 (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 0.14060 0.96544 -0.82484 v5,v5c,v5x 0.14060 0.96544 -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)= -3.1600 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: -3.1599554 -3.1599554 -3.1599554 -3.1559684 -3.1452553 :EIG00006: -3.1452553 -3.1452553 -3.1415796 -3.1415796 -3.1402274 :EIG00011: -3.1402274 -3.1402274 -0.1814845 0.2046469 0.2046469 :EIG00016: 0.2046469 0.4031274 0.4031274 0.4031274 0.5096401 :EIG00021: 0.5096401 0.5096401 0.5370916 0.5569234 0.5569234 :EIG00026: 0.5734147 0.5734147 0.5734147 0.6173176 0.6173176 :EIG00031: 0.6173176 0.7209832 0.7209832 0.7209832 0.7313117 :EIG00036: 0.7313117 0.7853684 0.7853684 0.7853684 0.9736106 :EIG00041: 0.9736106 0.9736106 1.0151117 1.0151117 1.0598595 :EIG00046: 1.0598595 1.0598595 1.1730100 1.2530833 1.2530833 :EIG00051: 1.2530833 1.3937561 1.3937561 1.3937561 1.4904981 :EIG00056: 1.5382228 1.5426979 1.5426979 1.5426979 1.8747877 :EIG00061: 1.8747877 2.0495911 2.0495911 2.0495911 2.1078408 :EIG00066: 2.1496297 2.1496297 2.2019657 2.2019657 2.2019657 :EIG00071: 2.3174688 2.3174688 2.3174688 2.4748410 2.4748410 :EIG00076: 2.4748410 2.5107624 2.5107624 2.5434866 2.5434866 :EIG00081: 2.5434866 2.7228179 2.7228179 2.7228179 2.7764757 :EIG00086: 2.8885842 2.8885842 2.8885842 2.9033679 2.9310841 :EIG00091: 2.9310841 2.9310841 ******************************************************** :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 0.568698 0.599227 2.00000000 :BAN00027: 27 0.571313 0.624131 2.00000000 :BAN00028: 28 0.572197 0.625100 2.00000000 :BAN00029: 29 0.600481 0.682933 2.00000000 :BAN00030: 30 0.613545 0.683940 2.00000000 :BAN00031: 31 0.617318 0.688640 2.00000000 :BAN00032: 32 0.653367 0.720983 2.00000000 :BAN00033: 33 0.670451 0.720983 2.00000000 :BAN00034: 34 0.671022 0.729874 2.00000000 :BAN00035: 35 0.691985 0.736914 2.00000000 :BAN00036: 36 0.692368 0.739636 2.00000000 :BAN00037: 37 0.746961 0.786142 0.00000000 :BAN00038: 38 0.752087 0.787589 0.00000000 :BAN00039: 39 0.776567 0.882918 0.00000000 :BAN00040: 40 0.777116 0.973611 0.00000000 :BAN00041: 41 0.898738 1.152220 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73964 :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 = 12.989948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1705 0.0240 2.1533 4.2916 0.0000 1.4236 2.5933 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 -3.1480 0.0001 -3.1460 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 0.2241 0.4664 0.3719 6.1704 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.751959 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.9164 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.232683 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.994767 :SUM : SUM OF EIGENVALUES = -51.373822441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3398953119 = 26.3054293961 sum_i Sigma_oo(i)*n(i)/2= 81.8142309549 *n/2= 81.9389584207 :EORB -1.0581051305 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.567 0.000 0.000 -103.567 :1S 001: 1S -513.047182813 Ry :2S 001: 2S -58.979736557 Ry :2PP001: 2P* -50.681261415 Ry :2P 001: 2P -49.763893893 Ry :3S 001: 3S -5.640870529 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.857 0.000 0.000 177.857 :1S 002: 1S -130.049617181 Ry :2S 002: 2S -9.057414029 Ry :2PP002: 2P* -5.858471686 Ry :2P 002: 2P -5.810982185 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251535 0.000000 14883.084773 14889.336308 :RTO002: 2 7.324664 0.000000 1886.294937 1893.619601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9882267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97219 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890889 :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 = 0.0009458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001939 :DIS : CHARGE DISTANCE ( 0.0009458 for atom 1 spin 1) 0.0005699 :BIG check (qbig,qrms,qtot) 0.315D-03 0.483D-03 0.570D-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 0.0001813 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001417 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6622 Expected 0.0898 Next 0.1345 All 0.6509 :INFO : Bounds 0.824D-01 0.200D+00 0.743D+00 0.824D-01 :DIRM : MEMORY 5/8 RESCALE 3.596 RED 0.662 PRED 0.090 NEXT 0.135 :INFO : DMIXM and Projections 0.824D-01 0.135D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.235D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.687D-03 |PRATT|= 0.980D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.644 0.000 0.000 11.644 partial forces :FOR002: 2.ATOM 8.054 0.000 0.000 -8.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.723 6.723 6.723 partial forces :FCA002: 2.ATOM -4.650 -4.650 -4.650 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.722666176 6.722666176 6.722666176 partial forces :FGL002: 2.ATOM -4.649978820 -4.649978820 -4.649978820 partial forces ------- FeSi.scf0 -------- --------- :ITE709:709. 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 = 2.84293 *10**21 V / m**2 V20 TOT/SRF= 2.46205 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42147 0.00000 0.00000 -1.42147 0.00000 0.00000 0.00000 -1.42147 0.00000 0.00000 -1.42147 0.00000 0.00000 0.00000 2.84293 0.00000 0.00000 2.84293 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 = -3.06970 *10**21 V / m**2 V20 TOT/SRF= -2.65844 0.05529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53485 0.00000 0.00000 1.53485 0.00000 0.00000 0.00000 1.53485 0.00000 0.00000 1.53485 0.00000 0.00000 0.00000 -3.06970 0.00000 0.00000 -3.06970 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 115.116 0.000 0.000 115.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.808 0.000 0.000 -185.808 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608146E-03 :DEN : DENSITY INTEGRALS = -5375.586738 (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 0.14061 0.96545 -0.82485 v5,v5c,v5x 0.14061 0.96545 -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)= -3.1600 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: -3.1599406 -3.1599406 -3.1599406 -3.1559536 -3.1452488 :EIG00006: -3.1452488 -3.1452488 -3.1415731 -3.1415731 -3.1402207 :EIG00011: -3.1402207 -3.1402207 -0.1814774 0.2046546 0.2046546 :EIG00016: 0.2046546 0.4031323 0.4031323 0.4031323 0.5096493 :EIG00021: 0.5096493 0.5096493 0.5370997 0.5569312 0.5569312 :EIG00026: 0.5734193 0.5734193 0.5734193 0.6173226 0.6173226 :EIG00031: 0.6173226 0.7209901 0.7209901 0.7209901 0.7313160 :EIG00036: 0.7313160 0.7853787 0.7853787 0.7853787 0.9736220 :EIG00041: 0.9736220 0.9736220 1.0151208 1.0151208 1.0598658 :EIG00046: 1.0598658 1.0598658 1.1730165 1.2530875 1.2530875 :EIG00051: 1.2530875 1.3937630 1.3937630 1.3937630 1.4905067 :EIG00056: 1.5382276 1.5427064 1.5427064 1.5427064 1.8747939 :EIG00061: 1.8747939 2.0495999 2.0495999 2.0495999 2.1078492 :EIG00066: 2.1496377 2.1496377 2.2019744 2.2019744 2.2019744 :EIG00071: 2.3174746 2.3174746 2.3174746 2.4748461 2.4748461 :EIG00076: 2.4748461 2.5107703 2.5107703 2.5434918 2.5434918 :EIG00081: 2.5434918 2.7228240 2.7228240 2.7228240 2.7764808 :EIG00086: 2.8885913 2.8885913 2.8885913 2.9033759 2.9310930 :EIG00091: 2.9310931 2.9310931 ******************************************************** :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 0.568704 0.599232 2.00000000 :BAN00027: 27 0.571319 0.624138 2.00000000 :BAN00028: 28 0.572202 0.625107 2.00000000 :BAN00029: 29 0.600487 0.682938 2.00000000 :BAN00030: 30 0.613551 0.683944 2.00000000 :BAN00031: 31 0.617323 0.688646 2.00000000 :BAN00032: 32 0.653375 0.720990 2.00000000 :BAN00033: 33 0.670458 0.720990 2.00000000 :BAN00034: 34 0.671029 0.729878 2.00000000 :BAN00035: 35 0.691994 0.736920 2.00000000 :BAN00036: 36 0.692375 0.739644 2.00000000 :BAN00037: 37 0.746970 0.786151 0.00000000 :BAN00038: 38 0.752096 0.787598 0.00000000 :BAN00039: 39 0.776575 0.882927 0.00000000 :BAN00040: 40 0.777124 0.973622 0.00000000 :BAN00041: 41 0.898746 1.152229 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73964 :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 = 12.989807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1703 0.0240 2.1533 4.2916 0.0000 1.4236 2.5933 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 -3.1480 0.0001 -3.1460 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 0.2241 0.4664 0.3719 6.1702 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.753909 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.232772 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.994151 :SUM : SUM OF EIGENVALUES = -51.373742424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3398953119 = 26.3054293961 sum_i Sigma_oo(i)*n(i)/2= 81.8142309549 *n/2= 81.9389584207 :EORB -1.0581051305 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.474 0.000 0.000 -103.474 :1S 001: 1S -513.047152934 Ry :2S 001: 2S -58.979710739 Ry :2PP001: 2P* -50.681234846 Ry :2P 001: 2P -49.763867394 Ry :3S 001: 3S -5.640860513 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.774 0.000 0.000 177.774 :1S 002: 1S -130.049605049 Ry :2S 002: 2S -9.057401888 Ry :2PP002: 2P* -5.858459564 Ry :2P 002: 2P -5.810970065 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251570 0.000000 14883.084358 14889.335928 :RTO002: 2 7.324624 0.000000 1886.294927 1893.619551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9880862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97157 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002044 :DIS : CHARGE DISTANCE ( 0.0010805 for atom 1 spin 1) 0.0006425 :BIG check (qbig,qrms,qtot) 0.360D-03 0.550D-03 0.642D-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 6.63549 DISTAN 0.0002026 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.1290 Expected 0.1345 Next 0.0663 All 1.1389 :INFO : Bounds 0.724D-01 0.200D+00 0.151D+01 0.724D-01 :DIRM : MEMORY 6/8 RESCALE 3.630 RED 1.129 PRED 0.135 NEXT 0.066 :INFO : DMIXM and Projections 0.724D-01 0.663D-01 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.233D-03 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.376D-02 |PRATT|= 0.981D-03 ANGLE= 123.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6963539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.731389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.642 0.000 0.000 11.642 partial forces :FOR002: 2.ATOM 8.034 0.000 0.000 -8.034 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.722 6.722 6.722 partial forces :FCA002: 2.ATOM -4.638 -4.638 -4.638 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.721511475 6.721511475 6.721511475 partial forces :FGL002: 2.ATOM -4.638431815 -4.638431815 -4.638431815 partial forces ------- FeSi.scf0 -------- --------- :ITE710:710. 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 = 2.83138 *10**21 V / m**2 V20 TOT/SRF= 2.45205 0.10880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41569 0.00000 0.00000 -1.41569 0.00000 0.00000 0.00000 -1.41569 0.00000 0.00000 -1.41569 0.00000 0.00000 0.00000 2.83138 0.00000 0.00000 2.83138 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 = 0.38510E+00 :EFG002: EFG = -3.07090 *10**21 V / m**2 V20 TOT/SRF= -2.65948 0.05534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53545 0.00000 0.00000 1.53545 0.00000 0.00000 0.00000 1.53545 0.00000 0.00000 1.53545 0.00000 0.00000 0.00000 -3.07090 0.00000 0.00000 -3.07090 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 114.641 0.000 0.000 114.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.544 0.000 0.000 -185.544 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606945E-03 :DEN : DENSITY INTEGRALS = -5375.594177 (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 -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERY:v0,v0c,v0x -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERX:v0,v0c,v0x 0.14065 0.96551 -0.82487 v5,v5c,v5x 0.14065 0.96551 -0.82487 ------- 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: -3.1598746 -3.1598746 -3.1598746 -3.1558870 -3.1452245 :EIG00006: -3.1452245 -3.1452245 -3.1415487 -3.1415487 -3.1401960 :EIG00011: -3.1401960 -3.1401960 -0.1814350 0.2046977 0.2046977 :EIG00016: 0.2046977 0.4031662 0.4031662 0.4031662 0.5096954 :EIG00021: 0.5096954 0.5096954 0.5371429 0.5569725 0.5569725 :EIG00026: 0.5734468 0.5734468 0.5734468 0.6173515 0.6173515 :EIG00031: 0.6173515 0.7210234 0.7210234 0.7210234 0.7313348 :EIG00036: 0.7313348 0.7854266 0.7854266 0.7854266 0.9736756 :EIG00041: 0.9736756 0.9736756 1.0151656 1.0151656 1.0598980 :EIG00046: 1.0598980 1.0598980 1.1730564 1.2531190 1.2531190 :EIG00051: 1.2531190 1.3938040 1.3938040 1.3938040 1.4905514 :EIG00056: 1.5382614 1.5427514 1.5427514 1.5427514 1.8748320 :EIG00061: 1.8748320 2.0496461 2.0496461 2.0496461 2.1078983 :EIG00066: 2.1496835 2.1496835 2.2020196 2.2020196 2.2020196 :EIG00071: 2.3175125 2.3175125 2.3175125 2.4748813 2.4748813 :EIG00076: 2.4748813 2.5108152 2.5108152 2.5435281 2.5435281 :EIG00081: 2.5435281 2.7228627 2.7228627 2.7228627 2.7765189 :EIG00086: 2.8886354 2.8886354 2.8886354 2.9034206 2.9311423 :EIG00091: 2.9311423 2.9311423 ******************************************************** :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 0.568736 0.599261 2.00000000 :BAN00027: 27 0.571350 0.624175 2.00000000 :BAN00028: 28 0.572233 0.625145 2.00000000 :BAN00029: 29 0.600520 0.682960 2.00000000 :BAN00030: 30 0.613586 0.683964 2.00000000 :BAN00031: 31 0.617351 0.688675 2.00000000 :BAN00032: 32 0.653414 0.721023 2.00000000 :BAN00033: 33 0.670494 0.721023 2.00000000 :BAN00034: 34 0.671064 0.729897 2.00000000 :BAN00035: 35 0.692036 0.736950 2.00000000 :BAN00036: 36 0.692411 0.739683 2.00000000 :BAN00037: 37 0.747012 0.786193 0.00000000 :BAN00038: 38 0.752138 0.787641 0.00000000 :BAN00039: 39 0.776613 0.882971 0.00000000 :BAN00040: 40 0.777162 0.973676 0.00000000 :BAN00041: 41 0.898785 1.152275 0.00000000 Energy to separate low and high energystates: -0.23143 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73968 :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 = 12.989200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1697 0.0240 2.1533 4.2916 0.0000 1.4235 2.5933 2.1529 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 -3.1479 0.0001 -3.1460 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 0.2241 0.4664 0.3719 6.1696 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.764027 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840676 :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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.4307 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233192 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.991296 :SUM : SUM OF EIGENVALUES = -51.373235328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3398953119 = 26.3054293961 sum_i Sigma_oo(i)*n(i)/2= 81.8142309549 *n/2= 81.9389584207 :EORB -1.0581051305 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.006 0.000 0.000 -103.006 :1S 001: 1S -513.047078923 Ry :2S 001: 2S -58.979632492 Ry :2PP001: 2P* -50.681156463 Ry :2P 001: 2P -49.763789034 Ry :3S 001: 3S -5.640820061 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.582 0.000 0.000 177.582 :1S 002: 1S -130.049582050 Ry :2S 002: 2S -9.057364690 Ry :2PP002: 2P* -5.858423445 Ry :2P 002: 2P -5.810933896 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251646 0.000000 14883.083307 14889.334954 :RTO002: 2 7.324486 0.000000 1886.295011 1893.619497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9874793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.96872 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6963536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002132 :DIS : CHARGE DISTANCE ( 0.0016286 for atom 1 spin 1) 0.0009209 :BIG check (qbig,qrms,qtot) 0.543D-03 0.821D-03 0.921D-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 6.63528 DISTAN 0.0002884 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002470 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.4773 Expected 0.0663 Next 0.0409 All 1.5234 :INFO : Bounds 0.475D-01 0.200D+00 0.244D+01 0.475D-01 :DIRM : MEMORY 7/8 RESCALE 3.670 RED 1.477 PRED 0.066 NEXT 0.041 :INFO : DMIXM and Projections 0.475D-01 0.409D-01 :DIRP : |BROYD|= 0.333D-03 |PRATT|= 0.220D-03 ANGLE= 124.3 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.981D-03 ANGLE= 128.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6965270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.733549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.635 0.000 0.000 11.635 partial forces :FOR002: 2.ATOM 7.962 0.000 0.000 -7.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.717 6.717 6.717 partial forces :FCA002: 2.ATOM -4.597 -4.597 -4.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.717470024 6.717470024 6.717470024 partial forces :FGL002: 2.ATOM -4.596862598 -4.596862598 -4.596862598 partial forces ------- FeSi.scf0 -------- --------- :ITE711:711. 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 = 2.82592 *10**21 V / m**2 V20 TOT/SRF= 2.44732 0.10878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41296 0.00000 0.00000 -1.41296 0.00000 0.00000 0.00000 -1.41296 0.00000 0.00000 -1.41296 0.00000 0.00000 0.00000 2.82592 0.00000 0.00000 2.82592 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 = 0.38512E+00 :EFG002: EFG = -3.07112 *10**21 V / m**2 V20 TOT/SRF= -2.65967 0.05536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53556 0.00000 0.00000 1.53556 0.00000 0.00000 0.00000 1.53556 0.00000 0.00000 1.53556 0.00000 0.00000 0.00000 -3.07112 0.00000 0.00000 -3.07112 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 114.525 0.000 0.000 114.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.482 0.000 0.000 -185.482 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606559E-03 :DEN : DENSITY INTEGRALS = -5375.596418 (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 -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERY:v0,v0c,v0x -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERX:v0,v0c,v0x 0.14066 0.96553 -0.82487 v5,v5c,v5x 0.14066 0.96553 -0.82487 ------- 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: -3.1598487 -3.1598487 -3.1598487 -3.1558609 -3.1452184 :EIG00006: -3.1452184 -3.1452184 -3.1415426 -3.1415426 -3.1401897 :EIG00011: -3.1401897 -3.1401897 -0.1814237 0.2047093 0.2047093 :EIG00016: 0.2047093 0.4031752 0.4031752 0.4031752 0.5097098 :EIG00021: 0.5097098 0.5097098 0.5371579 0.5569855 0.5569855 :EIG00026: 0.5734541 0.5734541 0.5734541 0.6173588 0.6173588 :EIG00031: 0.6173588 0.7210342 0.7210342 0.7210342 0.7313388 :EIG00036: 0.7313388 0.7854430 0.7854430 0.7854430 0.9736925 :EIG00041: 0.9736925 0.9736925 1.0151790 1.0151790 1.0599061 :EIG00046: 1.0599061 1.0599061 1.1730675 1.2531275 1.2531275 :EIG00051: 1.2531275 1.3938149 1.3938149 1.3938149 1.4905643 :EIG00056: 1.5382706 1.5427634 1.5427634 1.5427634 1.8748418 :EIG00061: 1.8748418 2.0496588 2.0496588 2.0496588 2.1079128 :EIG00066: 2.1496960 2.1496960 2.2020317 2.2020317 2.2020317 :EIG00071: 2.3175224 2.3175224 2.3175224 2.4748903 2.4748903 :EIG00076: 2.4748903 2.5108271 2.5108271 2.5435375 2.5435375 :EIG00081: 2.5435375 2.7228730 2.7228730 2.7228730 2.7765286 :EIG00086: 2.8886475 2.8886475 2.8886475 2.9034330 2.9311559 :EIG00091: 2.9311559 2.9311559 ******************************************************** :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 0.568745 0.599269 2.00000000 :BAN00027: 27 0.571359 0.624187 2.00000000 :BAN00028: 28 0.572243 0.625157 2.00000000 :BAN00029: 29 0.600529 0.682965 2.00000000 :BAN00030: 30 0.613596 0.683969 2.00000000 :BAN00031: 31 0.617359 0.688684 2.00000000 :BAN00032: 32 0.653427 0.721034 2.00000000 :BAN00033: 33 0.670505 0.721034 2.00000000 :BAN00034: 34 0.671075 0.729901 2.00000000 :BAN00035: 35 0.692051 0.736958 2.00000000 :BAN00036: 36 0.692422 0.739696 2.00000000 :BAN00037: 37 0.747026 0.786207 0.00000000 :BAN00038: 38 0.752152 0.787655 0.00000000 :BAN00039: 39 0.776626 0.882985 0.00000000 :BAN00040: 40 0.777175 0.973693 0.00000000 :BAN00041: 41 0.898796 1.152288 0.00000000 Energy to separate low and high energystates: -0.23142 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73970 :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 = 12.991934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1725 0.0240 2.1532 4.2916 0.0000 1.4245 2.5927 2.1553 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1724 0.6273 0.0239 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.686182 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.9162 0.4308 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232451 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999967 :SUM : SUM OF EIGENVALUES = -51.365371437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3268400653 = 26.3039171605 sum_i Sigma_oo(i)*n(i)/2= 81.8013529969 *n/2= 81.9161635788 :EORB -1.05524174205 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.867 0.000 0.000 -102.867 :1S 001: 1S -513.047062603 Ry :2S 001: 2S -58.979610458 Ry :2PP001: 2P* -50.681134944 Ry :2P 001: 2P -49.763767473 Ry :3S 001: 3S -5.640806551 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.541 0.000 0.000 177.541 :1S 002: 1S -130.049570516 Ry :2S 002: 2S -9.057351989 Ry :2PP002: 2P* -5.858410848 Ry :2P 002: 2P -5.810921296 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251187 0.000000 14883.083146 14889.334333 :RTO002: 2 7.324042 0.000000 1886.295017 1893.619059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6704894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97739 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6965266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004395 :DIS : CHARGE DISTANCE ( 0.0009605 for atom 1 spin 1) 0.0007000 :BIG check (qbig,qrms,qtot) 0.320D-03 0.528D-03 0.700D-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 6.63517 DISTAN 0.0002847 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001453 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.8125 Expected 0.0409 Next 0.0698 All 0.6132 :INFO : Bounds 0.775D-01 0.200D+00 0.143D+01 0.775D-01 :DIRM : MEMORY 8/8 RESCALE 3.588 RED 0.813 PRED 0.041 NEXT 0.070 :INFO : DMIXM and Projections 0.775D-01 0.698D-01 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.346D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.338D-02 |PRATT|= 0.980D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6958900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.658 0.000 0.000 11.658 partial forces :FOR002: 2.ATOM 7.941 0.000 0.000 -7.941 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.731 6.731 6.731 partial forces :FCA002: 2.ATOM -4.585 -4.585 -4.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.730749079 6.730749079 6.730749079 partial forces :FGL002: 2.ATOM -4.584738243 -4.584738243 -4.584738243 partial forces ------- FeSi.scf0 -------- --------- :ITE712:712. 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 = 2.83658 *10**21 V / m**2 V20 TOT/SRF= 2.45655 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41829 0.00000 0.00000 -1.41829 0.00000 0.00000 0.00000 -1.41829 0.00000 0.00000 -1.41829 0.00000 0.00000 0.00000 2.83658 0.00000 0.00000 2.83658 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 = 0.38506E+00 :EFG002: EFG = -3.07024 *10**21 V / m**2 V20 TOT/SRF= -2.65891 0.05529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53512 0.00000 0.00000 1.53512 0.00000 0.00000 0.00000 1.53512 0.00000 0.00000 1.53512 0.00000 0.00000 0.00000 -3.07024 0.00000 0.00000 -3.07024 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 114.949 0.000 0.000 114.949 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.873 0.000 0.000 -185.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607742E-03 :DEN : DENSITY INTEGRALS = -5375.591427 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14062 0.96547 -0.82485 v5,v5c,v5x 0.14062 0.96547 -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)= -3.1600 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: -3.1598770 -3.1598770 -3.1598770 -3.1558896 -3.1452068 :EIG00006: -3.1452068 -3.1452068 -3.1415310 -3.1415310 -3.1401785 :EIG00011: -3.1401785 -3.1401785 -0.1814646 0.2046683 0.2046683 :EIG00016: 0.2046683 0.4031518 0.4031518 0.4031518 0.5096787 :EIG00021: 0.5096787 0.5096787 0.5371391 0.5569638 0.5569638 :EIG00026: 0.5734533 0.5734533 0.5734533 0.6173506 0.6173506 :EIG00031: 0.6173506 0.7210295 0.7210295 0.7210295 0.7313517 :EIG00036: 0.7313517 0.7854245 0.7854245 0.7854245 0.9736510 :EIG00041: 0.9736510 0.9736510 1.0151495 1.0151495 1.0598894 :EIG00046: 1.0598894 1.0598894 1.1730381 1.2531097 1.2531097 :EIG00051: 1.2531097 1.3937762 1.3937762 1.3937762 1.4905239 :EIG00056: 1.5382442 1.5427225 1.5427225 1.5427225 1.8748066 :EIG00061: 1.8748066 2.0496144 2.0496144 2.0496144 2.1078698 :EIG00066: 2.1496509 2.1496509 2.2019853 2.2019853 2.2019853 :EIG00071: 2.3174895 2.3174895 2.3174895 2.4748609 2.4748609 :EIG00076: 2.4748609 2.5107817 2.5107817 2.5435089 2.5435089 :EIG00081: 2.5435089 2.7228417 2.7228417 2.7228417 2.7764951 :EIG00086: 2.8886140 2.8886140 2.8886140 2.9033933 2.9311106 :EIG00091: 2.9311106 2.9311106 ******************************************************** :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 0.568739 0.599262 2.00000000 :BAN00027: 27 0.571353 0.624177 2.00000000 :BAN00028: 28 0.572236 0.625146 2.00000000 :BAN00029: 29 0.600518 0.682972 2.00000000 :BAN00030: 30 0.613578 0.683977 2.00000000 :BAN00031: 31 0.617351 0.688684 2.00000000 :BAN00032: 32 0.653416 0.721029 2.00000000 :BAN00033: 33 0.670496 0.721029 2.00000000 :BAN00034: 34 0.671067 0.729914 2.00000000 :BAN00035: 35 0.692038 0.736958 2.00000000 :BAN00036: 36 0.692417 0.739687 2.00000000 :BAN00037: 37 0.747016 0.786192 0.00000000 :BAN00038: 38 0.752140 0.787638 0.00000000 :BAN00039: 39 0.776618 0.882961 0.00000000 :BAN00040: 40 0.777166 0.973651 0.00000000 :BAN00041: 41 0.898781 1.152243 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73969 :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 = 12.991898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1725 0.0240 2.1532 4.2916 0.0000 1.4245 2.5926 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1724 0.6273 0.0239 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.678101 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9168 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.9162 0.4308 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.231853 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000651 :SUM : SUM OF EIGENVALUES = -51.365734977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3268400653 = 26.3039171605 sum_i Sigma_oo(i)*n(i)/2= 81.8013529969 *n/2= 81.9161635788 :EORB -1.05524174205 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.302 0.000 0.000 -103.302 :1S 001: 1S -513.047103711 Ry :2S 001: 2S -58.979647578 Ry :2PP001: 2P* -50.681173149 Ry :2P 001: 2P -49.763805573 Ry :3S 001: 3S -5.640809325 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.846 0.000 0.000 177.846 :1S 002: 1S -130.049630387 Ry :2S 002: 2S -9.057414838 Ry :2PP002: 2P* -5.858473399 Ry :2P 002: 2P -5.810983850 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251072 0.000000 14883.084103 14889.335174 :RTO002: 2 7.324363 0.000000 1886.295032 1893.619395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6708888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97807 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6958903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003404 :DIS : CHARGE DISTANCE ( 0.0008184 for atom 1 spin 1) 0.0005794 :BIG check (qbig,qrms,qtot) 0.273D-03 0.443D-03 0.579D-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 6.63536 DISTAN 0.0001960 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001130 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.7347 Expected 0.0698 Next 0.0841 All 0.7681 :INFO : Bounds 0.101D+00 0.200D+00 0.119D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.481 RED 0.735 PRED 0.070 NEXT 0.084 :INFO : DMIXM and Projections 0.101D+00 0.841D-01 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.301D-03 ANGLE= 150.5 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.976D-03 ANGLE= 124.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6962334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.647 0.000 0.000 11.647 partial forces :FOR002: 2.ATOM 8.027 0.000 0.000 -8.027 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.724 6.724 6.724 partial forces :FCA002: 2.ATOM -4.634 -4.634 -4.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.724398226 6.724398226 6.724398226 partial forces :FGL002: 2.ATOM -4.634390363 -4.634390363 -4.634390363 partial forces ------- FeSi.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.83015 *10**21 V / m**2 V20 TOT/SRF= 2.45099 0.10882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41508 0.00000 0.00000 -1.41508 0.00000 0.00000 0.00000 -1.41508 0.00000 0.00000 -1.41508 0.00000 0.00000 0.00000 2.83015 0.00000 0.00000 2.83015 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 = 0.38509E+00 :EFG002: EFG = -3.07072 *10**21 V / m**2 V20 TOT/SRF= -2.65933 0.05533 V22 TOT/SRF= 0.00000 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 114.710 0.000 0.000 114.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.651 0.000 0.000 -185.651 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607051E-03 :DEN : DENSITY INTEGRALS = -5375.595156 (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 -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERY:v0,v0c,v0x -0.84025 0.00000 -0.84025 v5,v5c,v5x -0.84025 0.00000 -0.84025 :VZERX:v0,v0c,v0x 0.14064 0.96550 -0.82486 v5,v5c,v5x 0.14064 0.96550 -0.82486 ------- 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: -3.1598529 -3.1598529 -3.1598529 -3.1558652 -3.1452065 :EIG00006: -3.1452065 -3.1452065 -3.1415307 -3.1415307 -3.1401779 :EIG00011: -3.1401779 -3.1401779 -0.1814417 0.2046918 0.2046918 :EIG00016: 0.2046918 0.4031658 0.4031658 0.4031658 0.5096991 :EIG00021: 0.5096991 0.5096991 0.5371539 0.5569794 0.5569794 :EIG00026: 0.5734577 0.5734577 0.5734577 0.6173584 0.6173584 :EIG00031: 0.6173584 0.7210372 0.7210372 0.7210372 0.7313499 :EIG00036: 0.7313499 0.7854408 0.7854408 0.7854408 0.9736775 :EIG00041: 0.9736775 0.9736775 1.0151693 1.0151693 1.0599015 :EIG00046: 1.0599015 1.0599015 1.1730559 1.2531210 1.2531210 :EIG00051: 1.2531210 1.3937980 1.3937980 1.3937980 1.4905476 :EIG00056: 1.5382595 1.5427465 1.5427465 1.5427465 1.8748265 :EIG00061: 1.8748265 2.0496399 2.0496399 2.0496399 2.1078948 :EIG00066: 2.1496762 2.1496762 2.2020115 2.2020115 2.2020115 :EIG00071: 2.3175082 2.3175082 2.3175082 2.4748775 2.4748775 :EIG00076: 2.4748775 2.5108071 2.5108071 2.5435254 2.5435254 :EIG00081: 2.5435254 2.7228600 2.7228600 2.7228600 2.7765137 :EIG00086: 2.8886340 2.8886340 2.8886340 2.9034162 2.9311368 :EIG00091: 2.9311368 2.9311368 ******************************************************** :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 0.568746 0.599269 2.00000000 :BAN00027: 27 0.571360 0.624187 2.00000000 :BAN00028: 28 0.572244 0.625157 2.00000000 :BAN00029: 29 0.600528 0.682973 2.00000000 :BAN00030: 30 0.613591 0.683977 2.00000000 :BAN00031: 31 0.617358 0.688689 2.00000000 :BAN00032: 32 0.653428 0.721037 2.00000000 :BAN00033: 33 0.670506 0.721037 2.00000000 :BAN00034: 34 0.671076 0.729912 2.00000000 :BAN00035: 35 0.692051 0.736964 2.00000000 :BAN00036: 36 0.692425 0.739697 2.00000000 :BAN00037: 37 0.747028 0.786205 0.00000000 :BAN00038: 38 0.752153 0.787652 0.00000000 :BAN00039: 39 0.776628 0.882979 0.00000000 :BAN00040: 40 0.777177 0.973678 0.00000000 :BAN00041: 41 0.898794 1.152269 0.00000000 Energy to separate low and high energystates: -0.23144 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73970 :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 = 12.991785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1724 0.0240 2.1532 4.2916 0.0000 1.4245 2.5926 2.1553 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1723 0.6273 0.0239 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.683236 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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 0.9162 0.4308 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232182 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999810 :SUM : SUM OF EIGENVALUES = -51.365551411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3268400653 = 26.3039171605 sum_i Sigma_oo(i)*n(i)/2= 81.8013529969 *n/2= 81.9161635788 :EORB -1.05524174205 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.049 0.000 0.000 -103.049 :1S 001: 1S -513.047068151 Ry :2S 001: 2S -58.979613960 Ry :2PP001: 2P* -50.681138863 Ry :2P 001: 2P -49.763771354 Ry :3S 001: 3S -5.640800037 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.673 0.000 0.000 177.673 :1S 002: 1S -130.049594795 Ry :2S 002: 2S -9.057378769 Ry :2PP002: 2P* -5.858437414 Ry :2P 002: 2P -5.810947868 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251145 0.000000 14883.083488 14889.334633 :RTO002: 2 7.324199 0.000000 1886.295014 1893.619214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6707051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97723 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6962327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003892 :DIS : CHARGE DISTANCE ( 0.0008033 for atom 1 spin 1) 0.0005962 :BIG check (qbig,qrms,qtot) 0.268D-03 0.446D-03 0.596D-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 6.63522 DISTAN 0.0002415 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001226 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.1609 Expected 0.0841 Next 0.0763 All 1.0991 :INFO : Bounds 0.918D-01 0.200D+00 0.131D+01 0.918D-01 :DIRM : MEMORY 8/8 RESCALE 3.390 RED 1.161 PRED 0.084 NEXT 0.076 :INFO : DMIXM and Projections 0.918D-01 0.763D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.329D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.653D-03 |PRATT|= 0.974D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6961359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.661 0.000 0.000 11.661 partial forces :FOR002: 2.ATOM 7.978 0.000 0.000 -7.978 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.732 6.732 6.732 partial forces :FCA002: 2.ATOM -4.606 -4.606 -4.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.732481130 6.732481130 6.732481130 partial forces :FGL002: 2.ATOM -4.606100202 -4.606100202 -4.606100202 partial forces ------- FeSi.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.83236 *10**21 V / m**2 V20 TOT/SRF= 2.45290 0.10884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41618 0.00000 0.00000 -1.41618 0.00000 0.00000 0.00000 -1.41618 0.00000 0.00000 -1.41618 0.00000 0.00000 0.00000 2.83236 0.00000 0.00000 2.83236 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 = 0.38508E+00 :EFG002: EFG = -3.07059 *10**21 V / m**2 V20 TOT/SRF= -2.65921 0.05531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53530 0.00000 0.00000 1.53530 0.00000 0.00000 0.00000 1.53530 0.00000 0.00000 1.53530 0.00000 0.00000 0.00000 -3.07059 0.00000 0.00000 -3.07059 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 114.780 0.000 0.000 114.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.717 0.000 0.000 -185.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607272E-03 :DEN : DENSITY INTEGRALS = -5375.593761 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14063 0.96549 -0.82486 v5,v5c,v5x 0.14063 0.96549 -0.82486 ------- 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: -3.1598628 -3.1598628 -3.1598628 -3.1558752 -3.1452083 :EIG00006: -3.1452083 -3.1452083 -3.1415325 -3.1415325 -3.1401799 :EIG00011: -3.1401799 -3.1401799 -0.1814486 0.2046846 0.2046846 :EIG00016: 0.2046846 0.4031614 0.4031614 0.4031614 0.5096921 :EIG00021: 0.5096921 0.5096921 0.5371482 0.5569737 0.5569737 :EIG00026: 0.5734554 0.5734554 0.5734554 0.6173553 0.6173553 :EIG00031: 0.6173553 0.7210335 0.7210335 0.7210335 0.7313491 :EIG00036: 0.7313491 0.7854342 0.7854342 0.7854342 0.9736685 :EIG00041: 0.9736685 0.9736685 1.0151624 1.0151624 1.0598972 :EIG00046: 1.0598972 1.0598972 1.1730502 1.2531173 1.2531173 :EIG00051: 1.2531173 1.3937914 1.3937914 1.3937914 1.4905401 :EIG00056: 1.5382548 1.5427390 1.5427390 1.5427390 1.8748205 :EIG00061: 1.8748205 2.0496320 2.0496320 2.0496320 2.1078870 :EIG00066: 2.1496685 2.1496685 2.2020035 2.2020035 2.2020035 :EIG00071: 2.3175025 2.3175025 2.3175025 2.4748725 2.4748725 :EIG00076: 2.4748725 2.5107995 2.5107995 2.5435203 2.5435203 :EIG00081: 2.5435203 2.7228543 2.7228543 2.7228543 2.7765082 :EIG00086: 2.8886277 2.8886277 2.8886277 2.9034091 2.9311287 :EIG00091: 2.9311287 2.9311287 ******************************************************** :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 0.568743 0.599266 2.00000000 :BAN00027: 27 0.571357 0.624183 2.00000000 :BAN00028: 28 0.572241 0.625153 2.00000000 :BAN00029: 29 0.600524 0.682971 2.00000000 :BAN00030: 30 0.613587 0.683976 2.00000000 :BAN00031: 31 0.617355 0.688686 2.00000000 :BAN00032: 32 0.653423 0.721033 2.00000000 :BAN00033: 33 0.670502 0.721033 2.00000000 :BAN00034: 34 0.671072 0.729911 2.00000000 :BAN00035: 35 0.692046 0.736961 2.00000000 :BAN00036: 36 0.692421 0.739693 2.00000000 :BAN00037: 37 0.747023 0.786200 0.00000000 :BAN00038: 38 0.752148 0.787647 0.00000000 :BAN00039: 39 0.776623 0.882972 0.00000000 :BAN00040: 40 0.777172 0.973669 0.00000000 :BAN00041: 41 0.898789 1.152261 0.00000000 Energy to separate low and high energystates: -0.23145 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73969 :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 = 12.991856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1724 0.0240 2.1532 4.2916 0.0000 1.4245 2.5926 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 -3.1479 0.0001 -3.1460 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 0.3719 6.1724 0.6273 0.0239 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.681421 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 0.9162 0.4308 0.1573 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232079 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000193 :SUM : SUM OF EIGENVALUES = -51.365599142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3268400653 = 26.3039171605 sum_i Sigma_oo(i)*n(i)/2= 81.8013529969 *n/2= 81.9161635788 :EORB -1.05524174205 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.129 0.000 0.000 -103.129 :1S 001: 1S -513.047081790 Ry :2S 001: 2S -58.979627539 Ry :2PP001: 2P* -50.681152608 Ry :2P 001: 2P -49.763785081 Ry :3S 001: 3S -5.640805022 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.724 0.000 0.000 177.724 :1S 002: 1S -130.049606894 Ry :2S 002: 2S -9.057390337 Ry :2PP002: 2P* -5.858449004 Ry :2P 002: 2P -5.810959454 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251120 0.000000 14883.083678 14889.334798 :RTO002: 2 7.324245 0.000000 1886.295024 1893.619270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6707487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97761 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6961355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003755 :DIS : CHARGE DISTANCE ( 0.0008310 for atom 1 spin 1) 0.0006033 :BIG check (qbig,qrms,qtot) 0.277D-03 0.456D-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 6.63528 DISTAN 0.0002282 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001211 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9664 Expected 0.0763 Next 0.0729 All 0.9827 :INFO : Bounds 0.934D-01 0.200D+00 0.137D+01 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 3.415 RED 0.966 PRED 0.076 NEXT 0.073 :INFO : DMIXM and Projections 0.934D-01 0.729D-01 :DIRP : |BROYD|= 0.637D-03 |PRATT|= 0.318D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.975D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6958604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.651 0.000 0.000 11.651 partial forces :FOR002: 2.ATOM 7.993 0.000 0.000 -7.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.727 6.727 6.727 partial forces :FCA002: 2.ATOM -4.615 -4.615 -4.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.726707627 6.726707627 6.726707627 partial forces :FGL002: 2.ATOM -4.614760455 -4.614760455 -4.614760455 partial forces ------- FeSi.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.84117 *10**21 V / m**2 V20 TOT/SRF= 2.46053 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42059 0.00000 0.00000 -1.42059 0.00000 0.00000 0.00000 -1.42059 0.00000 0.00000 -1.42059 0.00000 0.00000 0.00000 2.84117 0.00000 0.00000 2.84117 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 = -3.07032 *10**21 V / m**2 V20 TOT/SRF= -2.65897 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 1.53516 0.00000 0.00000 1.53516 0.00000 0.00000 0.00000 1.53516 0.00000 0.00000 1.53516 0.00000 0.00000 0.00000 -3.07032 0.00000 0.00000 -3.07032 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 114.987 0.000 0.000 114.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.904 0.000 0.000 -185.904 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608018E-03 :DEN : DENSITY INTEGRALS = -5375.589226 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14062 0.96547 -0.82485 v5,v5c,v5x 0.14062 0.96547 -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)= -3.1600 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: -3.1598995 -3.1598995 -3.1598995 -3.1559124 -3.1452140 :EIG00006: -3.1452140 -3.1452140 -3.1415382 -3.1415382 -3.1401858 :EIG00011: -3.1401858 -3.1401858 -0.1814694 0.2046624 0.2046624 :EIG00016: 0.2046624 0.4031482 0.4031482 0.4031482 0.5096692 :EIG00021: 0.5096692 0.5096692 0.5371282 0.5569550 0.5569550 :EIG00026: 0.5734482 0.5734482 0.5734482 0.6173459 0.6173459 :EIG00031: 0.6173459 0.7210205 0.7210205 0.7210205 0.7313473 :EIG00036: 0.7313473 0.7854108 0.7854108 0.7854108 0.9736386 :EIG00041: 0.9736386 0.9736386 1.0151401 1.0151401 1.0598841 :EIG00046: 1.0598841 1.0598841 1.1730325 1.2531060 1.2531060 :EIG00051: 1.2531060 1.3937713 1.3937713 1.3937713 1.4905167 :EIG00056: 1.5382405 1.5427157 1.5427157 1.5427157 1.8748024 :EIG00061: 1.8748024 2.0496076 2.0496076 2.0496076 2.1078621 :EIG00066: 2.1496448 2.1496448 2.2019792 2.2019792 2.2019792 :EIG00071: 2.3174852 2.3174852 2.3174852 2.4748577 2.4748577 :EIG00076: 2.4748577 2.5107759 2.5107759 2.5435052 2.5435052 :EIG00081: 2.5435052 2.7228368 2.7228368 2.7228368 2.7764917 :EIG00086: 2.8886083 2.8886083 2.8886083 2.9033875 2.9311036 :EIG00091: 2.9311036 2.9311036 ******************************************************** :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 0.568732 0.599257 2.00000000 :BAN00027: 27 0.571346 0.624167 2.00000000 :BAN00028: 28 0.572230 0.625137 2.00000000 :BAN00029: 29 0.600512 0.682967 2.00000000 :BAN00030: 30 0.613572 0.683973 2.00000000 :BAN00031: 31 0.617346 0.688676 2.00000000 :BAN00032: 32 0.653406 0.721020 2.00000000 :BAN00033: 33 0.670488 0.721020 2.00000000 :BAN00034: 34 0.671058 0.729909 2.00000000 :BAN00035: 35 0.692026 0.736951 2.00000000 :BAN00036: 36 0.692407 0.739676 2.00000000 :BAN00037: 37 0.747004 0.786180 0.00000000 :BAN00038: 38 0.752128 0.787627 0.00000000 :BAN00039: 39 0.776607 0.882951 0.00000000 :BAN00040: 40 0.777156 0.973639 0.00000000 :BAN00041: 41 0.898771 1.152236 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73968 :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 = 12.988845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1693 0.0240 2.1533 4.2916 0.0000 1.4236 2.5926 2.1531 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 -3.1479 0.0001 -3.1460 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 0.3717 6.1693 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.730940 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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 = -3.231064 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.990115 :SUM : SUM OF EIGENVALUES = -51.373911117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3355896302 = 26.3055781783 sum_i Sigma_oo(i)*n(i)/2= 81.8113718532 *n/2= 81.9348111868 :EORB -1.05815171332 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.393 0.000 0.000 -103.393 :1S 001: 1S -513.047117863 Ry :2S 001: 2S -58.979669684 Ry :2PP001: 2P* -50.681194518 Ry :2P 001: 2P -49.763827002 Ry :3S 001: 3S -5.640822690 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.864 0.000 0.000 177.864 :1S 002: 1S -130.049651537 Ry :2S 002: 2S -9.057430142 Ry :2PP002: 2P* -5.858489093 Ry :2P 002: 2P -5.810999522 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251443 0.000000 14883.084057 14889.335500 :RTO002: 2 7.324912 0.000000 1886.295076 1893.619988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9871236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.96754 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6958606 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001400 :DIS : CHARGE DISTANCE ( 0.0017763 for atom 1 spin 1) 0.0009582 :BIG check (qbig,qrms,qtot) 0.592D-03 0.891D-03 0.958D-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 0.0002451 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002416 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.6023 Expected 0.0729 Next 0.0790 All 1.9137 :INFO : Bounds 0.488D-01 0.200D+00 0.127D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 1.602 PRED 0.073 NEXT 0.079 :INFO : DMIXM and Projections 0.488D-01 0.790D-01 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.184D-03 ANGLE= 78.6 DEGREES :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.978D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6949099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.733517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.594 0.000 0.000 11.594 partial forces :FOR002: 2.ATOM 8.040 0.000 0.000 -8.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.694 6.694 6.694 partial forces :FCA002: 2.ATOM -4.642 -4.642 -4.642 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.693798664 6.693798664 6.693798664 partial forces :FGL002: 2.ATOM -4.641895917 -4.641895917 -4.641895917 partial forces ------- FeSi.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.85749 *10**21 V / m**2 V20 TOT/SRF= 2.47466 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 -1.42874 0.00000 0.00000 -1.42874 0.00000 0.00000 0.00000 -1.42874 0.00000 0.00000 -1.42874 0.00000 0.00000 0.00000 2.85749 0.00000 0.00000 2.85749 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 = 0.38497E+00 :EFG002: EFG = -3.06864 *10**21 V / m**2 V20 TOT/SRF= -2.65752 0.05517 V22 TOT/SRF= 0.00000 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 115.713 0.000 0.000 115.713 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.506 0.000 0.000 -186.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609834E-03 :DEN : DENSITY INTEGRALS = -5375.577094 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599884 -3.1599884 -3.1599884 -3.1560019 -3.1452410 :EIG00006: -3.1452410 -3.1452410 -3.1415654 -3.1415654 -3.1402135 :EIG00011: -3.1402135 -3.1402135 -0.1815313 0.2045987 0.2045987 :EIG00016: 0.2045987 0.4031043 0.4031043 0.4031043 0.5096040 :EIG00021: 0.5096040 0.5096040 0.5370732 0.5569005 0.5569005 :EIG00026: 0.5734187 0.5734187 0.5734187 0.6173113 0.6173113 :EIG00031: 0.6173113 0.7209805 0.7209805 0.7209805 0.7313297 :EIG00036: 0.7313297 0.7853476 0.7853476 0.7853476 0.9735595 :EIG00041: 0.9735595 0.9735595 1.0150769 1.0150769 1.0598409 :EIG00046: 1.0598409 1.0598409 1.1729785 1.2530682 1.2530682 :EIG00051: 1.2530682 1.3937119 1.3937119 1.3937119 1.4904500 :EIG00056: 1.5381960 1.5426489 1.5426489 1.5426489 1.8747478 :EIG00061: 1.8747478 2.0495380 2.0495380 2.0495380 2.1077922 :EIG00066: 2.1495770 2.1495770 2.2019095 2.2019095 2.2019095 :EIG00071: 2.3174328 2.3174328 2.3174328 2.4748103 2.4748103 :EIG00076: 2.4748103 2.5107087 2.5107087 2.5434572 2.5434572 :EIG00081: 2.5434572 2.7227840 2.7227840 2.7227840 2.7764407 :EIG00086: 2.8885484 2.8885484 2.8885484 2.9033223 2.9310311 :EIG00091: 2.9310311 2.9310311 ******************************************************** :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 0.568694 0.599222 2.00000000 :BAN00027: 27 0.571310 0.624122 2.00000000 :BAN00028: 28 0.572193 0.625090 2.00000000 :BAN00029: 29 0.600471 0.682944 2.00000000 :BAN00030: 30 0.613527 0.683953 2.00000000 :BAN00031: 31 0.617311 0.688642 2.00000000 :BAN00032: 32 0.653357 0.720981 2.00000000 :BAN00033: 33 0.670443 0.720981 2.00000000 :BAN00034: 34 0.671015 0.729891 2.00000000 :BAN00035: 35 0.691972 0.736916 2.00000000 :BAN00036: 36 0.692364 0.739628 2.00000000 :BAN00037: 37 0.746951 0.786125 0.00000000 :BAN00038: 38 0.752074 0.787571 0.00000000 :BAN00039: 39 0.776559 0.882890 0.00000000 :BAN00040: 40 0.777108 0.973560 0.00000000 :BAN00041: 41 0.898720 1.152165 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73963 :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 = 12.989583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1701 0.0240 2.1533 4.2916 0.0000 1.4237 2.5926 2.1538 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 -3.1460 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 0.3717 6.1700 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.716645 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840836 :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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.5669 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230364 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.993828 :SUM : SUM OF EIGENVALUES = -51.374516271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3355896302 = 26.3055781783 sum_i Sigma_oo(i)*n(i)/2= 81.8113718532 *n/2= 81.9348111868 :EORB -1.05815171332 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.096 0.000 0.000 -104.096 :1S 001: 1S -513.047259051 Ry :2S 001: 2S -58.979799006 Ry :2PP001: 2P* -50.681326561 Ry :2P 001: 2P -49.763958786 Ry :3S 001: 3S -5.640873978 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.332 0.000 0.000 178.332 :1S 002: 1S -130.049716207 Ry :2S 002: 2S -9.057507277 Ry :2PP002: 2P* -5.858565220 Ry :2P 002: 2P -5.811075686 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251263 0.000000 14883.086281 14889.337544 :RTO002: 2 7.325228 0.000000 1886.295039 1893.620267 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9878615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97125 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6949101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DIS : CHARGE DISTANCE ( 0.0011428 for atom 1 spin 1) 0.0006099 :BIG check (qbig,qrms,qtot) 0.381D-03 0.573D-03 0.610D-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 6.63582 DISTAN 0.0001598 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001402 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.6172 Expected 0.0790 Next 0.1303 All 0.5831 :INFO : Bounds 0.837D-01 0.200D+00 0.767D+00 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 0.617 PRED 0.079 NEXT 0.130 :INFO : DMIXM and Projections 0.837D-01 0.130D+00 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.207D-03 ANGLE= 133.0 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.978D-03 ANGLE= 145.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6948483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.617 0.000 0.000 11.617 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 6.707 6.707 6.707 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 6.707077719 6.707077719 6.707077719 partial forces :FGL002: 2.ATOM -4.719260849 -4.719260849 -4.719260849 partial forces ------- FeSi.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.85690 *10**21 V / m**2 V20 TOT/SRF= 2.47415 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 -1.42845 0.00000 0.00000 -1.42845 0.00000 0.00000 0.00000 -1.42845 0.00000 0.00000 -1.42845 0.00000 0.00000 0.00000 2.85690 0.00000 0.00000 2.85690 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 = 0.38497E+00 :EFG002: EFG = -3.06857 *10**21 V / m**2 V20 TOT/SRF= -2.65746 0.05517 V22 TOT/SRF= 0.00000 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 -3.06857 0.00000 0.00000 -3.06857 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 115.720 0.000 0.000 115.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.530 0.000 0.000 -186.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609837E-03 :DEN : DENSITY INTEGRALS = -5375.578340 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599731 -3.1599731 -3.1599731 -3.1559866 -3.1452278 :EIG00006: -3.1452278 -3.1452278 -3.1415521 -3.1415521 -3.1402002 :EIG00011: -3.1402002 -3.1402002 -0.1815342 0.2045966 0.2045966 :EIG00016: 0.2045966 0.4031047 0.4031047 0.4031047 0.5096080 :EIG00021: 0.5096080 0.5096080 0.5370809 0.5569060 0.5569060 :EIG00026: 0.5734263 0.5734263 0.5734263 0.6173167 0.6173167 :EIG00031: 0.6173167 0.7209903 0.7209903 0.7209903 0.7313405 :EIG00036: 0.7313405 0.7853581 0.7853581 0.7853581 0.9735629 :EIG00041: 0.9735629 0.9735629 1.0150810 1.0150810 1.0598447 :EIG00046: 1.0598447 1.0598447 1.1729793 1.2530698 1.2530698 :EIG00051: 1.2530698 1.3937094 1.3937094 1.3937094 1.4904493 :EIG00056: 1.5381953 1.5426478 1.5426478 1.5426478 1.8747456 :EIG00061: 1.8747456 2.0495359 2.0495359 2.0495359 2.1077913 :EIG00066: 2.1495740 2.1495740 2.2019064 2.2019064 2.2019064 :EIG00071: 2.3174311 2.3174311 2.3174311 2.4748087 2.4748087 :EIG00076: 2.4748087 2.5107052 2.5107053 2.5434562 2.5434562 :EIG00081: 2.5434562 2.7227833 2.7227833 2.7227833 2.7764382 :EIG00086: 2.8885486 2.8885486 2.8885486 2.9033211 2.9310294 :EIG00091: 2.9310294 2.9310294 ******************************************************** :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 0.568702 0.599228 2.00000000 :BAN00027: 27 0.571317 0.624131 2.00000000 :BAN00028: 28 0.572200 0.625098 2.00000000 :BAN00029: 29 0.600477 0.682953 2.00000000 :BAN00030: 30 0.613531 0.683963 2.00000000 :BAN00031: 31 0.617317 0.688652 2.00000000 :BAN00032: 32 0.653366 0.720990 2.00000000 :BAN00033: 33 0.670452 0.720990 2.00000000 :BAN00034: 34 0.671023 0.729902 2.00000000 :BAN00035: 35 0.691983 0.736926 2.00000000 :BAN00036: 36 0.692374 0.739638 2.00000000 :BAN00037: 37 0.746962 0.786134 0.00000000 :BAN00038: 38 0.752085 0.787580 0.00000000 :BAN00039: 39 0.776570 0.882896 0.00000000 :BAN00040: 40 0.777118 0.973563 0.00000000 :BAN00041: 41 0.898727 1.152163 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73964 :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 = 12.989327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1698 0.0240 2.1533 4.2916 0.0000 1.4237 2.5925 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 -3.1480 0.0001 -3.1460 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 0.3717 6.1698 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.717644 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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 = -3.230307 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.993010 :SUM : SUM OF EIGENVALUES = -51.374560288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3355896302 = 26.3055781783 sum_i Sigma_oo(i)*n(i)/2= 81.8113718532 *n/2= 81.9348111868 :EORB -1.05815171332 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.096 0.000 0.000 -104.096 :1S 001: 1S -513.047239289 Ry :2S 001: 2S -58.979778445 Ry :2PP001: 2P* -50.681305990 Ry :2P 001: 2P -49.763938218 Ry :3S 001: 3S -5.640859348 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.352 0.000 0.000 178.352 :1S 002: 1S -130.049721887 Ry :2S 002: 2S -9.057513171 Ry :2PP002: 2P* -5.858571095 Ry :2P 002: 2P -5.811081561 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251264 0.000000 14883.086211 14889.337476 :RTO002: 2 7.325291 0.000000 1886.295040 1893.620331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9876063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97043 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6948487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0013708 for atom 1 spin 1) 0.0007119 :BIG check (qbig,qrms,qtot) 0.457D-03 0.686D-03 0.712D-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 6.63579 DISTAN 0.0001853 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001692 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.1833 Expected 0.1303 Next 0.1112 All 1.2044 :INFO : Bounds 0.695D-01 0.200D+00 0.899D+00 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 1.183 PRED 0.130 NEXT 0.111 :INFO : DMIXM and Projections 0.695D-01 0.111D+00 :DIRP : |BROYD|= 0.725D-04 |PRATT|= 0.201D-03 ANGLE= 133.9 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.979D-03 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.731282 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 8.178 0.000 0.000 -8.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.711 6.711 6.711 partial forces :FCA002: 2.ATOM -4.722 -4.722 -4.722 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 -4.721570249 -4.721570249 -4.721570249 partial forces ------- FeSi.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.85560 *10**21 V / m**2 V20 TOT/SRF= 2.47302 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 -1.42780 0.00000 0.00000 -1.42780 0.00000 0.00000 0.00000 -1.42780 0.00000 0.00000 -1.42780 0.00000 0.00000 0.00000 2.85560 0.00000 0.00000 2.85560 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 = 0.38496E+00 :EFG002: EFG = -3.06839 *10**21 V / m**2 V20 TOT/SRF= -2.65731 0.05517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53420 0.00000 0.00000 1.53420 0.00000 0.00000 0.00000 1.53420 0.00000 0.00000 1.53420 0.00000 0.00000 0.00000 -3.06839 0.00000 0.00000 -3.06839 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 115.744 0.000 0.000 115.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.557 0.000 0.000 -186.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609833E-03 :DEN : DENSITY INTEGRALS = -5375.579250 (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 -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599602 -3.1599602 -3.1599602 -3.1559736 -3.1452193 :EIG00006: -3.1452193 -3.1452193 -3.1415436 -3.1415436 -3.1401916 :EIG00011: -3.1401916 -3.1401916 -0.1815377 0.2045937 0.2045937 :EIG00016: 0.2045937 0.4031035 0.4031035 0.4031035 0.5096102 :EIG00021: 0.5096102 0.5096102 0.5370864 0.5569092 0.5569092 :EIG00026: 0.5734306 0.5734306 0.5734306 0.6173192 0.6173192 :EIG00031: 0.6173192 0.7209969 0.7209969 0.7209969 0.7313469 :EIG00036: 0.7313469 0.7853659 0.7853659 0.7853659 0.9735652 :EIG00041: 0.9735652 0.9735652 1.0150832 1.0150832 1.0598461 :EIG00046: 1.0598461 1.0598461 1.1729785 1.2530695 1.2530695 :EIG00051: 1.2530695 1.3937062 1.3937062 1.3937062 1.4904477 :EIG00056: 1.5381934 1.5426457 1.5426457 1.5426457 1.8747425 :EIG00061: 1.8747425 2.0495332 2.0495332 2.0495332 2.1077895 :EIG00066: 2.1495705 2.1495705 2.2019028 2.2019028 2.2019028 :EIG00071: 2.3174284 2.3174284 2.3174284 2.4748059 2.4748059 :EIG00076: 2.4748059 2.5107014 2.5107014 2.5434539 2.5434539 :EIG00081: 2.5434539 2.7227813 2.7227813 2.7227813 2.7764346 :EIG00086: 2.8885471 2.8885471 2.8885471 2.9033187 2.9310268 :EIG00091: 2.9310268 2.9310268 ******************************************************** :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 0.568707 0.599231 2.00000000 :BAN00027: 27 0.571322 0.624137 2.00000000 :BAN00028: 28 0.572205 0.625104 2.00000000 :BAN00029: 29 0.600481 0.682959 2.00000000 :BAN00030: 30 0.613533 0.683968 2.00000000 :BAN00031: 31 0.617319 0.688659 2.00000000 :BAN00032: 32 0.653373 0.720997 2.00000000 :BAN00033: 33 0.670458 0.720997 2.00000000 :BAN00034: 34 0.671029 0.729909 2.00000000 :BAN00035: 35 0.691991 0.736933 2.00000000 :BAN00036: 36 0.692381 0.739645 2.00000000 :BAN00037: 37 0.746971 0.786140 0.00000000 :BAN00038: 38 0.752093 0.787586 0.00000000 :BAN00039: 39 0.776577 0.882900 0.00000000 :BAN00040: 40 0.777126 0.973565 0.00000000 :BAN00041: 41 0.898732 1.152160 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73965 :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 = 12.989144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1696 0.0240 2.1533 4.2916 0.0000 1.4237 2.5925 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 -3.1479 0.0001 -3.1460 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 0.3717 6.1696 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.718955 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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1490 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 = -3.230293 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.992446 :SUM : SUM OF EIGENVALUES = -51.374621937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3355896302 = 26.3055781783 sum_i Sigma_oo(i)*n(i)/2= 81.8113718532 *n/2= 81.9348111868 :EORB -1.05815171332 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.098 0.000 0.000 -104.098 :1S 001: 1S -513.047228870 Ry :2S 001: 2S -58.979764645 Ry :2PP001: 2P* -50.681292511 Ry :2P 001: 2P -49.763924714 Ry :3S 001: 3S -5.640848753 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.375 0.000 0.000 178.375 :1S 002: 1S -130.049720463 Ry :2S 002: 2S -9.057514832 Ry :2PP002: 2P* -5.858572539 Ry :2P 002: 2P -5.811083016 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251271 0.000000 14883.086295 14889.337566 :RTO002: 2 7.325333 0.000000 1886.295020 1893.620353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6723324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9874226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.96987 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0015415 for atom 1 spin 1) 0.0007919 :BIG check (qbig,qrms,qtot) 0.514D-03 0.771D-03 0.792D-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 6.63571 DISTAN 0.0002054 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001908 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.1182 Expected 0.1112 Next 0.0553 All 1.1272 :INFO : Bounds 0.616D-01 0.200D+00 0.181D+01 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 1.118 PRED 0.111 NEXT 0.055 :INFO : DMIXM and Projections 0.616D-01 0.553D-01 :DIRP : |BROYD|= 0.441D-03 |PRATT|= 0.199D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.979D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.731688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.646 0.000 0.000 11.646 partial forces :FOR002: 2.ATOM 8.182 0.000 0.000 -8.182 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.724 6.724 6.724 partial forces :FCA002: 2.ATOM -4.724 -4.724 -4.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.723820876 6.723820876 6.723820876 partial forces :FGL002: 2.ATOM -4.723879650 -4.723879650 -4.723879650 partial forces ------- FeSi.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.86506 *10**21 V / m**2 V20 TOT/SRF= 2.48121 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 -1.43253 0.00000 0.00000 -1.43253 0.00000 0.00000 0.00000 -1.43253 0.00000 0.00000 -1.43253 0.00000 0.00000 0.00000 2.86506 0.00000 0.00000 2.86506 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 = -3.06949 *10**21 V / m**2 V20 TOT/SRF= -2.65826 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 1.53475 0.00000 0.00000 1.53475 0.00000 0.00000 0.00000 1.53475 0.00000 0.00000 1.53475 0.00000 0.00000 0.00000 -3.06949 0.00000 0.00000 -3.06949 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 115.613 0.000 0.000 115.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.448 0.000 0.000 -186.448 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609918E-03 :DEN : DENSITY INTEGRALS = -5375.576076 (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 -0.82483 v5,v5c,v5x 0.14058 0.96542 -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: -3.1600161 -3.1600161 -3.1600161 -3.1560300 -3.1452424 :EIG00006: -3.1452424 -3.1452424 -3.1415668 -3.1415668 -3.1402152 :EIG00011: -3.1402152 -3.1402152 -0.1815198 0.2046080 0.2046080 :EIG00016: 0.2046080 0.4031140 0.4031140 0.4031140 0.5096038 :EIG00021: 0.5096038 0.5096038 0.5370660 0.5569000 0.5569000 :EIG00026: 0.5734221 0.5734221 0.5734221 0.6173170 0.6173170 :EIG00031: 0.6173170 0.7209759 0.7209759 0.7209759 0.7313322 :EIG00036: 0.7313322 0.7853371 0.7853371 0.7853371 0.9735566 :EIG00041: 0.9735566 0.9735566 1.0150779 1.0150779 1.0598475 :EIG00046: 1.0598475 1.0598475 1.1729862 1.2530763 1.2530763 :EIG00051: 1.2530763 1.3937229 1.3937229 1.3937229 1.4904559 :EIG00056: 1.5382054 1.5426577 1.5426577 1.5426577 1.8747590 :EIG00061: 1.8747590 2.0495470 2.0495470 2.0495470 2.1077990 :EIG00066: 2.1495874 2.1495874 2.2019198 2.2019198 2.2019198 :EIG00071: 2.3174436 2.3174436 2.3174436 2.4748220 2.4748220 :EIG00076: 2.4748220 2.5107197 2.5107197 2.5434686 2.5434686 :EIG00081: 2.5434686 2.7227938 2.7227938 2.7227938 2.7764540 :EIG00086: 2.8885584 2.8885584 2.8885584 2.9033317 2.9310408 :EIG00091: 2.9310409 2.9310409 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568694 0.599227 2.00000000 :BAN00027: 27 0.571310 0.624118 2.00000000 :BAN00028: 28 0.572193 0.625085 2.00000000 :BAN00029: 29 0.600473 0.682947 2.00000000 :BAN00030: 30 0.613530 0.683957 2.00000000 :BAN00031: 31 0.617317 0.688641 2.00000000 :BAN00032: 32 0.653351 0.720976 2.00000000 :BAN00033: 33 0.670440 0.720976 2.00000000 :BAN00034: 34 0.671011 0.729894 2.00000000 :BAN00035: 35 0.691963 0.736914 2.00000000 :BAN00036: 36 0.692359 0.739621 2.00000000 :BAN00037: 37 0.746942 0.786119 0.00000000 :BAN00038: 38 0.752066 0.787565 0.00000000 :BAN00039: 39 0.776554 0.882888 0.00000000 :BAN00040: 40 0.777102 0.973557 0.00000000 :BAN00041: 41 0.898718 1.152173 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.)= 0.73962 :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 = 12.990026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1705 0.0240 2.1533 4.2916 0.0000 1.4237 2.5930 2.1538 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 -3.1460 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 0.2241 0.4664 0.3718 6.1705 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.729612 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840859 :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 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230325 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.995721 :SUM : SUM OF EIGENVALUES = -51.373452368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3387743443 = 26.3054127453 sum_i Sigma_oo(i)*n(i)/2= 81.8128208608 *n/2= 81.9343559438 :EORB -1.05708158556 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.112 0.000 0.000 -104.112 :1S 001: 1S -513.047246724 Ry :2S 001: 2S -58.979807074 Ry :2PP001: 2P* -50.681332294 Ry :2P 001: 2P -49.763964716 Ry :3S 001: 3S -5.640885540 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.278 0.000 0.000 178.278 :1S 002: 1S -130.049748188 Ry :2S 002: 2S -9.057520770 Ry :2PP002: 2P* -5.858579997 Ry :2P 002: 2P -5.811090394 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251352 0.000000 14883.085452 14889.336804 :RTO002: 2 7.325209 0.000000 1886.295167 1893.620376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9883049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97314 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0007501 for atom 1 spin 1) 0.0003798 :BIG check (qbig,qrms,qtot) 0.250D-03 0.375D-03 0.380D-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 6.63619 DISTAN 0.0001038 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000926 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.4953 Expected 0.0553 Next 0.0872 All 0.4860 :INFO : Bounds 0.123D+00 0.200D+00 0.115D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 0.495 PRED 0.055 NEXT 0.087 :INFO : DMIXM and Projections 0.123D+00 0.872D-01 :DIRP : |BROYD|= 0.947D-04 |PRATT|= 0.201D-03 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.386D-03 |PRATT|= 0.952D-03 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728456 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 8.170 0.000 0.000 -8.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.640 6.640 6.640 partial forces :FCA002: 2.ATOM -4.717 -4.717 -4.717 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 -4.716951448 -4.716951448 -4.716951448 partial forces ------- FeSi.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64201E+00 :EFG001: EFG = 2.86432 *10**21 V / m**2 V20 TOT/SRF= 2.48057 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 -1.43216 0.00000 0.00000 -1.43216 0.00000 0.00000 0.00000 -1.43216 0.00000 0.00000 -1.43216 0.00000 0.00000 0.00000 2.86432 0.00000 0.00000 2.86432 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 = -3.06955 *10**21 V / m**2 V20 TOT/SRF= -2.65831 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 1.53478 0.00000 0.00000 1.53478 0.00000 0.00000 0.00000 1.53478 0.00000 0.00000 1.53478 0.00000 0.00000 0.00000 -3.06955 0.00000 0.00000 -3.06955 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 115.540 0.000 0.000 115.540 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 0.1885847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610040E-03 :DEN : DENSITY INTEGRALS = -5375.579004 (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)= -3.1600 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: -3.1599883 -3.1599883 -3.1599883 -3.1560021 -3.1452167 :EIG00006: -3.1452167 -3.1452167 -3.1415410 -3.1415410 -3.1401894 :EIG00011: -3.1401894 -3.1401894 -0.1815177 0.2046112 0.2046112 :EIG00016: 0.2046112 0.4031202 0.4031202 0.4031202 0.5096156 :EIG00021: 0.5096156 0.5096156 0.5370824 0.5569137 0.5569137 :EIG00026: 0.5734389 0.5734389 0.5734389 0.6173307 0.6173307 :EIG00031: 0.6173307 0.7209956 0.7209956 0.7209956 0.7313536 :EIG00036: 0.7313536 0.7853584 0.7853584 0.7853584 0.9735680 :EIG00041: 0.9735680 0.9735680 1.0150903 1.0150903 1.0598592 :EIG00046: 1.0598592 1.0598592 1.1729935 1.2530841 1.2530841 :EIG00051: 1.2530841 1.3937254 1.3937254 1.3937254 1.4904610 :EIG00056: 1.5382098 1.5426628 1.5426629 1.5426629 1.8747618 :EIG00061: 1.8747618 2.0495506 2.0495506 2.0495506 2.1078040 :EIG00066: 2.1495895 2.1495895 2.2019216 2.2019216 2.2019216 :EIG00071: 2.3174471 2.3174471 2.3174471 2.4748255 2.4748255 :EIG00076: 2.4748255 2.5107213 2.5107213 2.5434731 2.5434731 :EIG00081: 2.5434731 2.7227990 2.7227990 2.7227990 2.7764565 :EIG00086: 2.8885656 2.8885656 2.8885656 2.9033364 2.9310455 :EIG00091: 2.9310455 2.9310455 ******************************************************** :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 0.568711 0.599241 2.00000000 :BAN00027: 27 0.571326 0.624136 2.00000000 :BAN00028: 28 0.572209 0.625103 2.00000000 :BAN00029: 29 0.600488 0.682966 2.00000000 :BAN00030: 30 0.613542 0.683977 2.00000000 :BAN00031: 31 0.617331 0.688661 2.00000000 :BAN00032: 32 0.653370 0.720996 2.00000000 :BAN00033: 33 0.670459 0.720996 2.00000000 :BAN00034: 34 0.671030 0.729915 2.00000000 :BAN00035: 35 0.691984 0.736935 2.00000000 :BAN00036: 36 0.692379 0.739642 2.00000000 :BAN00037: 37 0.746965 0.786138 0.00000000 :BAN00038: 38 0.752088 0.787584 0.00000000 :BAN00039: 39 0.776575 0.882904 0.00000000 :BAN00040: 40 0.777124 0.973568 0.00000000 :BAN00041: 41 0.898735 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.)= 0.73964 :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 = 12.989559 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1701 0.0240 2.1533 4.2916 0.0000 1.4236 2.5929 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 -3.1480 0.0001 -3.1460 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 0.2241 0.4664 0.3718 6.1700 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.731151 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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230248 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.994095 :SUM : SUM OF EIGENVALUES = -51.373417523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3387743443 = 26.3054127453 sum_i Sigma_oo(i)*n(i)/2= 81.8128208608 *n/2= 81.9343559438 :EORB -1.05708158556 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.053 0.000 0.000 -104.053 :1S 001: 1S -513.047202933 Ry :2S 001: 2S -58.979764481 Ry :2PP001: 2P* -50.681289324 Ry :2P 001: 2P -49.763921783 Ry :3S 001: 3S -5.640857892 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.282 0.000 0.000 178.282 :1S 002: 1S -130.049755753 Ry :2S 002: 2S -9.057526196 Ry :2PP002: 2P* -5.858585568 Ry :2P 002: 2P -5.811095956 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251360 0.000000 14883.085065 14889.336425 :RTO002: 2 7.325290 0.000000 1886.295180 1893.620470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9878380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97152 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0011574 for atom 1 spin 1) 0.0005982 :BIG check (qbig,qrms,qtot) 0.386D-03 0.579D-03 0.598D-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 6.63621 DISTAN 0.0001473 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001453 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.4962 Expected 0.0872 Next 0.0394 All 1.5624 :INFO : Bounds 0.789D-01 0.200D+00 0.254D+01 0.789D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 1.496 PRED 0.087 NEXT 0.039 :INFO : DMIXM and Projections 0.789D-01 0.394D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.190D-03 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.953D-03 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.487 0.000 0.000 11.487 partial forces :FOR002: 2.ATOM 8.169 0.000 0.000 -8.169 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.632 6.632 6.632 partial forces :FCA002: 2.ATOM -4.716 -4.716 -4.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.632022188 6.632022188 6.632022188 partial forces :FGL002: 2.ATOM -4.716374097 -4.716374097 -4.716374097 partial forces ------- FeSi.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.86712 *10**21 V / m**2 V20 TOT/SRF= 2.48300 0.10906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43356 0.00000 0.00000 -1.43356 0.00000 0.00000 0.00000 -1.43356 0.00000 0.00000 -1.43356 0.00000 0.00000 0.00000 2.86712 0.00000 0.00000 2.86712 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 = -3.06972 *10**21 V / m**2 V20 TOT/SRF= -2.65846 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53486 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 -3.06972 0.00000 0.00000 -3.06972 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 115.477 0.000 0.000 115.477 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 0.1885811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610464E-03 :DEN : DENSITY INTEGRALS = -5375.578932 (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 0.14060 0.96544 -0.82484 v5,v5c,v5x 0.14060 0.96544 -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)= -3.1600 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: -3.1599979 -3.1599979 -3.1599979 -3.1560118 -3.1452149 :EIG00006: -3.1452149 -3.1452149 -3.1415393 -3.1415393 -3.1401877 :EIG00011: -3.1401877 -3.1401877 -0.1815112 0.2046169 0.2046169 :EIG00016: 0.2046169 0.4031260 0.4031260 0.4031260 0.5096170 :EIG00021: 0.5096170 0.5096170 0.5370812 0.5569153 0.5569153 :EIG00026: 0.5734424 0.5734424 0.5734424 0.6173352 0.6173352 :EIG00031: 0.6173352 0.7209958 0.7209958 0.7209958 0.7313569 :EIG00036: 0.7313569 0.7853559 0.7853559 0.7853559 0.9735689 :EIG00041: 0.9735689 0.9735689 1.0150927 1.0150927 1.0598641 :EIG00046: 1.0598641 1.0598641 1.1729987 1.2530894 1.2530894 :EIG00051: 1.2530894 1.3937317 1.3937317 1.3937317 1.4904651 :EIG00056: 1.5382157 1.5426687 1.5426687 1.5426687 1.8747683 :EIG00061: 1.8747683 2.0495562 2.0495562 2.0495562 2.1078086 :EIG00066: 2.1495957 2.1495957 2.2019277 2.2019277 2.2019277 :EIG00071: 2.3174537 2.3174537 2.3174537 2.4748322 2.4748322 :EIG00076: 2.4748322 2.5107279 2.5107279 2.5434798 2.5434798 :EIG00081: 2.5434798 2.7228053 2.7228053 2.7228053 2.7764643 :EIG00086: 2.8885717 2.8885717 2.8885718 2.9033419 2.9310516 :EIG00091: 2.9310516 2.9310516 ******************************************************** :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 0.568713 0.599245 2.00000000 :BAN00027: 27 0.571328 0.624136 2.00000000 :BAN00028: 28 0.572211 0.625103 2.00000000 :BAN00029: 29 0.600491 0.682970 2.00000000 :BAN00030: 30 0.613546 0.683981 2.00000000 :BAN00031: 31 0.617335 0.688662 2.00000000 :BAN00032: 32 0.653370 0.720996 2.00000000 :BAN00033: 33 0.670459 0.720996 2.00000000 :BAN00034: 34 0.671031 0.729918 2.00000000 :BAN00035: 35 0.691982 0.736936 2.00000000 :BAN00036: 36 0.692379 0.739641 2.00000000 :BAN00037: 37 0.746963 0.786138 0.00000000 :BAN00038: 38 0.752086 0.787583 0.00000000 :BAN00039: 39 0.776575 0.882905 0.00000000 :BAN00040: 40 0.777124 0.973569 0.00000000 :BAN00041: 41 0.898737 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.)= 0.73964 :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 = 12.989606 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1701 0.0240 2.1533 4.2916 0.0000 1.4237 2.5929 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 -3.1480 0.0001 -3.1460 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 0.2241 0.4664 0.3718 6.1700 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.728815 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840878 :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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230202 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.994144 :SUM : SUM OF EIGENVALUES = -51.373288864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3387743443 = 26.3054127453 sum_i Sigma_oo(i)*n(i)/2= 81.8128208608 *n/2= 81.9343559438 :EORB -1.05708158556 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.032 0.000 0.000 -104.032 :1S 001: 1S -513.047201855 Ry :2S 001: 2S -58.979767593 Ry :2PP001: 2P* -50.681291998 Ry :2P 001: 2P -49.763924492 Ry :3S 001: 3S -5.640860401 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.283 0.000 0.000 178.283 :1S 002: 1S -130.049760411 Ry :2S 002: 2S -9.057527093 Ry :2PP002: 2P* -5.858586713 Ry :2P 002: 2P -5.811097085 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251346 0.000000 14883.084818 14889.336164 :RTO002: 2 7.325274 0.000000 1886.295201 1893.620475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9878845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97156 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0010992 for atom 1 spin 1) 0.0005732 :BIG check (qbig,qrms,qtot) 0.366D-03 0.550D-03 0.573D-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 6.63640 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001379 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9422 Expected 0.0394 Next 0.0360 All 0.9484 :INFO : Bounds 0.832D-01 0.200D+00 0.278D+01 0.832D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.942 PRED 0.039 NEXT 0.036 :INFO : DMIXM and Projections 0.832D-01 0.360D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.193D-03 ANGLE= 51.7 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.955D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.445 0.000 0.000 11.445 partial forces :FOR002: 2.ATOM 8.170 0.000 0.000 -8.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.608 6.608 6.608 partial forces :FCA002: 2.ATOM -4.717 -4.717 -4.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.607773478 6.607773478 6.607773478 partial forces :FGL002: 2.ATOM -4.716951448 -4.716951448 -4.716951448 partial forces ------- FeSi.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.86918 *10**21 V / m**2 V20 TOT/SRF= 2.48479 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 -1.43459 0.00000 0.00000 -1.43459 0.00000 0.00000 0.00000 -1.43459 0.00000 0.00000 -1.43459 0.00000 0.00000 0.00000 2.86918 0.00000 0.00000 2.86918 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 = -3.06975 *10**21 V / m**2 V20 TOT/SRF= -2.65848 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53488 0.00000 0.00000 1.53488 0.00000 0.00000 0.00000 1.53488 0.00000 0.00000 1.53488 0.00000 0.00000 0.00000 -3.06975 0.00000 0.00000 -3.06975 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 115.457 0.000 0.000 115.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.462 0.000 0.000 -186.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610811E-03 :DEN : DENSITY INTEGRALS = -5375.578428 (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 0.14060 0.96545 -0.82484 v5,v5c,v5x 0.14060 0.96545 -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)= -3.1600 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: -3.1600109 -3.1600109 -3.1600109 -3.1560249 -3.1452187 :EIG00006: -3.1452187 -3.1452187 -3.1415431 -3.1415431 -3.1401916 :EIG00011: -3.1401916 -3.1401916 -0.1815057 0.2046217 0.2046217 :EIG00016: 0.2046217 0.4031296 0.4031296 0.4031296 0.5096162 :EIG00021: 0.5096162 0.5096162 0.5370772 0.5569141 0.5569141 :EIG00026: 0.5734419 0.5734419 0.5734419 0.6173363 0.6173363 :EIG00031: 0.6173363 0.7209922 0.7209922 0.7209922 0.7313552 :EIG00036: 0.7313552 0.7853499 0.7853499 0.7853499 0.9735681 :EIG00041: 0.9735681 0.9735681 1.0150928 1.0150928 1.0598661 :EIG00046: 1.0598661 1.0598661 1.1730020 1.2530926 1.2530926 :EIG00051: 1.2530926 1.3937370 1.3937370 1.3937370 1.4904680 :EIG00056: 1.5382202 1.5426733 1.5426733 1.5426733 1.8747736 :EIG00061: 1.8747736 2.0495607 2.0495607 2.0495607 2.1078122 :EIG00066: 2.1496012 2.1496012 2.2019328 2.2019328 2.2019328 :EIG00071: 2.3174590 2.3174590 2.3174590 2.4748374 2.4748374 :EIG00076: 2.4748374 2.5107337 2.5107337 2.5434848 2.5434848 :EIG00081: 2.5434848 2.7228099 2.7228100 2.7228100 2.7764708 :EIG00086: 2.8885758 2.8885758 2.8885758 2.9033457 2.9310564 :EIG00091: 2.9310564 2.9310564 ******************************************************** :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 0.568711 0.599245 2.00000000 :BAN00027: 27 0.571327 0.624133 2.00000000 :BAN00028: 28 0.572210 0.625100 2.00000000 :BAN00029: 29 0.600491 0.682969 2.00000000 :BAN00030: 30 0.613546 0.683980 2.00000000 :BAN00031: 31 0.617336 0.688659 2.00000000 :BAN00032: 32 0.653365 0.720992 2.00000000 :BAN00033: 33 0.670457 0.720992 2.00000000 :BAN00034: 34 0.671028 0.729917 2.00000000 :BAN00035: 35 0.691976 0.736933 2.00000000 :BAN00036: 36 0.692375 0.739636 2.00000000 :BAN00037: 37 0.746957 0.786134 0.00000000 :BAN00038: 38 0.752081 0.787579 0.00000000 :BAN00039: 39 0.776571 0.882903 0.00000000 :BAN00040: 40 0.777120 0.973568 0.00000000 :BAN00041: 41 0.898735 1.152186 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.)= 0.73964 :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 = 12.989737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1702 0.0240 2.1533 4.2916 0.0000 1.4237 2.5929 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 -3.1480 0.0001 -3.1460 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 0.2241 0.4664 0.3719 6.1702 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.726743 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840860 :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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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 0.5671 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.230205 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.994496 :SUM : SUM OF EIGENVALUES = -51.373186908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3387743443 = 26.3054127453 sum_i Sigma_oo(i)*n(i)/2= 81.8128208608 *n/2= 81.9343559438 :EORB -1.05708158556 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.028 0.000 0.000 -104.028 :1S 001: 1S -513.047210709 Ry :2S 001: 2S -58.979778363 Ry :2PP001: 2P* -50.681302619 Ry :2P 001: 2P -49.763935124 Ry :3S 001: 3S -5.640867853 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 -130.049758087 Ry :2S 002: 2S -9.057524083 Ry :2PP002: 2P* -5.858583736 Ry :2P 002: 2P -5.811094104 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251337 0.000000 14883.084754 14889.336090 :RTO002: 2 7.325237 0.000000 1886.295201 1893.620438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9880160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97192 1.00018 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000421 :DIS : CHARGE DISTANCE ( 0.0009704 for atom 1 spin 1) 0.0005063 :BIG check (qbig,qrms,qtot) 0.323D-03 0.486D-03 0.506D-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 6.63655 DISTAN 0.0001213 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001214 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.8806 Expected 0.0360 Next 0.0299 All 0.8806 :INFO : Bounds 0.945D-01 0.200D+00 0.335D+01 0.945D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 0.881 PRED 0.036 NEXT 0.030 :INFO : DMIXM and Projections 0.945D-01 0.299D-01 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.202D-03 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.956D-03 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.429 0.000 0.000 11.429 partial forces :FOR002: 2.ATOM 8.172 0.000 0.000 -8.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.599 6.599 6.599 partial forces :FCA002: 2.ATOM -4.718 -4.718 -4.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.598535874 6.598535874 6.598535874 partial forces :FGL002: 2.ATOM -4.718106148 -4.718106148 -4.718106148 partial forces