------- FeSi.scf0 -------- --------- :ITE475:475. 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 = 0.64192E+00 :EFG001: EFG = 2.77278 *10**21 V / m**2 V20 TOT/SRF= 2.40130 0.10840 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38639 0.00000 0.00000 -1.38639 0.00000 0.00000 0.00000 -1.38639 0.00000 0.00000 -1.38639 0.00000 0.00000 0.00000 2.77278 0.00000 0.00000 2.77278 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 = 0.38511E+00 :EFG002: EFG = -3.08044 *10**21 V / m**2 V20 TOT/SRF= -2.66774 0.05523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54022 0.00000 0.00000 1.54022 0.00000 0.00000 0.00000 1.54022 0.00000 0.00000 1.54022 0.00000 0.00000 0.00000 -3.08044 0.00000 0.00000 -3.08044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 113.969 0.000 0.000 113.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.715 0.000 0.000 -184.715 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607032E-03 :DEN : DENSITY INTEGRALS = -5375.566688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82484 v5,v5c,v5x 0.14058 0.96541 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599612 -3.1599612 -3.1599612 -3.1559712 -3.1455983 :EIG00006: -3.1455983 -3.1455983 -3.1419230 -3.1419230 -3.1405681 :EIG00011: -3.1405681 -3.1405681 -0.1814649 0.2046596 0.2046596 :EIG00016: 0.2046596 0.4030878 0.4030878 0.4030878 0.5096160 :EIG00021: 0.5096160 0.5096160 0.5370402 0.5568518 0.5568518 :EIG00026: 0.5732128 0.5732128 0.5732128 0.6171378 0.6171378 :EIG00031: 0.6171378 0.7208065 0.7208065 0.7208065 0.7309924 :EIG00036: 0.7309924 0.7852657 0.7852657 0.7852657 0.9736077 :EIG00041: 0.9736077 0.9736077 1.0150426 1.0150426 1.0597114 :EIG00046: 1.0597114 1.0597114 1.1729724 1.2530082 1.2530082 :EIG00051: 1.2530082 1.3937679 1.3937679 1.3937679 1.4905394 :EIG00056: 1.5381933 1.5426746 1.5426746 1.5426746 1.8747805 :EIG00061: 1.8747805 2.0496100 2.0496100 2.0496100 2.1078511 :EIG00066: 2.1496599 2.1496599 2.2020094 2.2020094 2.2020094 :EIG00071: 2.3174504 2.3174504 2.3174504 2.4748213 2.4748213 :EIG00076: 2.4748213 2.5107931 2.5107931 2.5434498 2.5434498 :EIG00081: 2.5434498 2.7227839 2.7227839 2.7227839 2.7764440 :EIG00086: 2.8885465 2.8885465 2.8885465 2.9033967 2.9310906 :EIG00091: 2.9310906 2.9310906 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568538 0.599063 2.00000000 :BAN00027: 27 0.571150 0.623994 2.00000000 :BAN00028: 28 0.572035 0.624970 2.00000000 :BAN00029: 29 0.600323 0.682657 2.00000000 :BAN00030: 30 0.613435 0.683648 2.00000000 :BAN00031: 31 0.617138 0.688418 2.00000000 :BAN00032: 32 0.653230 0.720807 2.00000000 :BAN00033: 33 0.670291 0.720807 2.00000000 :BAN00034: 34 0.670859 0.729557 2.00000000 :BAN00035: 35 0.691867 0.736692 2.00000000 :BAN00036: 36 0.692196 0.739486 2.00000000 :BAN00037: 37 0.746804 0.786025 0.00000000 :BAN00038: 38 0.751940 0.787477 0.00000000 :BAN00039: 39 0.776384 0.882822 0.00000000 :BAN00040: 40 0.776933 0.973608 0.00000000 :BAN00041: 41 0.898587 1.152248 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.)= 0.73949 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4445 6.1759 0.0240 2.1532 4.2914 0.0000 1.4223 2.5922 2.1614 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1463 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4661 0.3719 6.1758 0.6273 0.0239 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.661701 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.839205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7496 0.9159 0.1574 0.0137 0.3395 0.5764 0.0000 0.0327 0.0522 0.0725 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7493 0.2186 0.9154 0.4306 0.1570 0.5669 0.0135 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.244567 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377949929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.544 0.000 0.000 -102.544 :1S 001: 1S -513.047505635 Ry :2S 001: 2S -58.980047747 Ry :2PP001: 2P* -50.681575284 Ry :2P 001: 2P -49.764207503 Ry :3S 001: 3S -5.641108885 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 176.956 0.000 0.000 176.956 :1S 002: 1S -130.049439014 Ry :2S 002: 2S -9.057244445 Ry :2PP002: 2P* -5.858301867 Ry :2P 002: 2P -5.810812460 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249872 0.000000 14883.085876 14889.335748 :RTO002: 2 7.321878 0.000000 1886.294736 1893.616614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6634186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9932154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8352849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019491 :DIS : CHARGE DISTANCE ( 0.0040242 for atom 1 spin 1) 0.0029867 :BIG check (qbig,qrms,qtot) 0.134D-02 0.224D-02 0.299D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63257 DISTAN 0.0004979 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0005312 :REDuction and DMIX in Broyd: 1.0940 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6950927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724865 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.425 0.000 0.000 11.425 partial forces :FOR002: 2.ATOM 7.759 0.000 0.000 -7.759 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.596 6.596 6.596 partial forces :FCA002: 2.ATOM -4.480 -4.480 -4.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.596226473 6.596226473 6.596226473 partial forces :FGL002: 2.ATOM -4.479660500 -4.479660500 -4.479660500 partial forces ------- FeSi.scf0 -------- --------- :ITE476:476. 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 = 0.64193E+00 :EFG001: EFG = 2.77387 *10**21 V / m**2 V20 TOT/SRF= 2.40224 0.10842 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38693 0.00000 0.00000 -1.38693 0.00000 0.00000 0.00000 -1.38693 0.00000 0.00000 -1.38693 0.00000 0.00000 0.00000 2.77387 0.00000 0.00000 2.77387 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 = -3.08054 *10**21 V / m**2 V20 TOT/SRF= -2.66783 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 1.54027 0.00000 0.00000 1.54027 0.00000 0.00000 0.00000 1.54027 0.00000 0.00000 1.54027 0.00000 0.00000 0.00000 -3.08054 0.00000 0.00000 -3.08054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 113.992 0.000 0.000 113.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.762 0.000 0.000 -184.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886896E-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 = -5375.579409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598336 -3.1598336 -3.1598336 -3.1558432 -3.1454657 :EIG00006: -3.1454657 -3.1454657 -3.1417901 -3.1417901 -3.1404351 :EIG00011: -3.1404351 -3.1404351 -0.1814753 0.2046546 0.2046546 :EIG00016: 0.2046546 0.4031036 0.4031036 0.4031036 0.5096605 :EIG00021: 0.5096605 0.5096605 0.5371112 0.5569089 0.5569089 :EIG00026: 0.5732931 0.5732931 0.5732931 0.6171999 0.6171999 :EIG00031: 0.6171999 0.7209004 0.7209004 0.7209004 0.7311027 :EIG00036: 0.7311027 0.7853640 0.7853640 0.7853640 0.9736464 :EIG00041: 0.9736464 0.9736464 1.0150901 1.0150901 1.0597598 :EIG00046: 1.0597598 1.0597598 1.1729912 1.2530336 1.2530336 :EIG00051: 1.2530336 1.3937599 1.3937599 1.3937599 1.4905439 :EIG00056: 1.5381991 1.5426800 1.5426800 1.5426800 1.8747751 :EIG00061: 1.8747751 2.0496068 2.0496068 2.0496068 2.1078557 :EIG00066: 2.1496478 2.1496478 2.2019960 2.2019960 2.2019960 :EIG00071: 2.3174490 2.3174490 2.3174490 2.4748210 2.4748210 :EIG00076: 2.4748210 2.5107778 2.5107778 2.5434550 2.5434550 :EIG00081: 2.5434550 2.7227913 2.7227913 2.7227913 2.7764360 :EIG00086: 2.8885638 2.8885638 2.8885638 2.9033998 2.9310916 :EIG00091: 2.9310916 2.9310916 ******************************************************** :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 0.568615 0.599127 2.00000000 :BAN00027: 27 0.571226 0.624079 2.00000000 :BAN00028: 28 0.572112 0.625055 2.00000000 :BAN00029: 29 0.600392 0.682754 2.00000000 :BAN00030: 30 0.613484 0.683746 2.00000000 :BAN00031: 31 0.617200 0.688516 2.00000000 :BAN00032: 32 0.653321 0.720900 2.00000000 :BAN00033: 33 0.670378 0.720900 2.00000000 :BAN00034: 34 0.670946 0.729667 2.00000000 :BAN00035: 35 0.691966 0.736792 2.00000000 :BAN00036: 36 0.692294 0.739584 2.00000000 :BAN00037: 37 0.746911 0.786111 0.00000000 :BAN00038: 38 0.752041 0.787562 0.00000000 :BAN00039: 39 0.776486 0.882889 0.00000000 :BAN00040: 40 0.777035 0.973646 0.00000000 :BAN00041: 41 0.898665 1.152243 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.)= 0.73958 :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 = 0.81442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4446 6.1752 0.0240 2.1532 4.2914 0.0000 1.4222 2.5920 2.1611 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2243 0.4661 0.3720 6.1752 0.6274 0.0239 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.660946 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.839476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7497 0.9161 0.1575 0.0137 0.3396 0.5765 0.0000 0.0327 0.0522 0.0725 0.0000 0.0000 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: 0.7494 0.2187 0.9156 0.4307 0.1571 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.244078 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.372205670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.564 0.000 0.000 -102.564 :1S 001: 1S -513.047294620 Ry :2S 001: 2S -58.979842773 Ry :2PP001: 2P* -50.681368465 Ry :2P 001: 2P -49.764000868 Ry :3S 001: 3S -5.640971843 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 176.990 0.000 0.000 176.990 :1S 002: 1S -130.049501665 Ry :2S 002: 2S -9.057297450 Ry :2PP002: 2P* -5.858355515 Ry :2P 002: 2P -5.810866064 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249986 0.000000 14883.084360 14889.334345 :RTO002: 2 7.322556 0.000000 1886.294827 1893.617383 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6647666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9926065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8355567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6950923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016371 :DIS : CHARGE DISTANCE ( 0.0033086 for atom 1 spin 1) 0.0024728 :BIG check (qbig,qrms,qtot) 0.110D-02 0.185D-02 0.247D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63246 DISTAN 0.0004260 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0004321 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8348 Expected 1.0000 Next 0.2620 All 0.8154 :INFO : Bounds 0.307D-01 0.200D+00 0.382D+00 0.307D-01 :DIRM : MEMORY 1/8 RESCALE 4.402 RED 0.835 PRED 1.000 NEXT 0.262 :INFO : DMIXM and Projections 0.307D-01 0.262D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.251D-03 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.466D-02 |PRATT|= 0.111D-02 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6940898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.428 0.000 0.000 11.428 partial forces :FOR002: 2.ATOM 7.772 0.000 0.000 -7.772 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.598 6.598 6.598 partial forces :FCA002: 2.ATOM -4.487 -4.487 -4.487 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.597958524 6.597958524 6.597958524 partial forces :FGL002: 2.ATOM -4.487166053 -4.487166053 -4.487166053 partial forces ------- FeSi.scf0 -------- --------- :ITE477:477. 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 = 0.64195E+00 :EFG001: EFG = 2.77939 *10**21 V / m**2 V20 TOT/SRF= 2.40702 0.10852 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38969 0.00000 0.00000 -1.38969 0.00000 0.00000 0.00000 -1.38969 0.00000 0.00000 -1.38969 0.00000 0.00000 0.00000 2.77939 0.00000 0.00000 2.77939 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 = 0.38495E+00 :EFG002: EFG = -3.08096 *10**21 V / m**2 V20 TOT/SRF= -2.66819 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54048 0.00000 0.00000 1.54048 0.00000 0.00000 0.00000 1.54048 0.00000 0.00000 1.54048 0.00000 0.00000 0.00000 -3.08096 0.00000 0.00000 -3.08096 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 114.113 0.000 0.000 114.113 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.971 0.000 0.000 -184.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607114E-03 :DEN : DENSITY INTEGRALS = -5375.631580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1593033 -3.1593033 -3.1593033 -3.1553116 -3.1449106 :EIG00006: -3.1449106 -3.1449106 -3.1412337 -3.1412337 -3.1398785 :EIG00011: -3.1398785 -3.1398785 -0.1815205 0.2046312 0.2046312 :EIG00016: 0.2046312 0.4031691 0.4031691 0.4031691 0.5098450 :EIG00021: 0.5098450 0.5098450 0.5374074 0.5571474 0.5571474 :EIG00026: 0.5736306 0.5736306 0.5736306 0.6174609 0.6174609 :EIG00031: 0.6174609 0.7212936 0.7212936 0.7212936 0.7315660 :EIG00036: 0.7315660 0.7857749 0.7857749 0.7857749 0.9738054 :EIG00041: 0.9738054 0.9738054 1.0152875 1.0152875 1.0599619 :EIG00046: 1.0599619 1.0599619 1.1730686 1.2531399 1.2531399 :EIG00051: 1.2531399 1.3937249 1.3937249 1.3937249 1.4905597 :EIG00056: 1.5382226 1.5427005 1.5427005 1.5427005 1.8747512 :EIG00061: 1.8747512 2.0495907 2.0495907 2.0495907 2.1078736 :EIG00066: 2.1495947 2.1495947 2.2019369 2.2019369 2.2019369 :EIG00071: 2.3174415 2.3174415 2.3174415 2.4748185 2.4748185 :EIG00076: 2.4748185 2.5107113 2.5107113 2.5434758 2.5434758 :EIG00081: 2.5434758 2.7228207 2.7228207 2.7228207 2.7764015 :EIG00086: 2.8886353 2.8886353 2.8886353 2.9034096 2.9310932 :EIG00091: 2.9310932 2.9310932 ******************************************************** :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 0.568939 0.599398 2.00000000 :BAN00027: 27 0.571545 0.624439 2.00000000 :BAN00028: 28 0.572433 0.625413 2.00000000 :BAN00029: 29 0.600679 0.683161 2.00000000 :BAN00030: 30 0.613691 0.684156 2.00000000 :BAN00031: 31 0.617461 0.688925 2.00000000 :BAN00032: 32 0.653703 0.721294 2.00000000 :BAN00033: 33 0.670741 0.721294 2.00000000 :BAN00034: 34 0.671312 0.730130 2.00000000 :BAN00035: 35 0.692379 0.737211 2.00000000 :BAN00036: 36 0.692706 0.739994 2.00000000 :BAN00037: 37 0.747361 0.786471 0.00000000 :BAN00038: 38 0.752465 0.787917 0.00000000 :BAN00039: 39 0.776914 0.883168 0.00000000 :BAN00040: 40 0.777462 0.973805 0.00000000 :BAN00041: 41 0.898989 1.152219 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.)= 0.73999 :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 = 0.81484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1725 0.0240 2.1532 4.2915 0.0000 1.4217 2.5908 2.1599 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2244 0.4663 0.3721 6.1724 0.6277 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.657067 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9168 0.1576 0.0137 0.3398 0.5770 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9163 0.4309 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241991 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.348208055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.660 0.000 0.000 -102.660 :1S 001: 1S -513.046437383 Ry :2S 001: 2S -58.979000821 Ry :2PP001: 2P* -50.680520237 Ry :2P 001: 2P -49.763153277 Ry :3S 001: 3S -5.640398754 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.141 0.000 0.000 177.141 :1S 002: 1S -130.049771420 Ry :2S 002: 2S -9.057526701 Ry :2PP002: 2P* -5.858587454 Ry :2P 002: 2P -5.811097822 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250434 0.000000 14883.078347 14889.328781 :RTO002: 2 7.325430 0.000000 1886.295212 1893.620643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6704143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6940897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894551 :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 = 0.0006742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003149 :DIS : CHARGE DISTANCE ( 0.0006742 for atom 1 spin 1) 0.0004945 :BIG check (qbig,qrms,qtot) 0.225D-03 0.372D-03 0.495D-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 6.63198 DISTAN 0.0001249 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000785 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.2438 Expected 0.2620 Next 0.8273 All 0.1878 :INFO : Bounds 0.613D-01 0.200D+00 0.121D+00 0.613D-01 :DIRM : MEMORY 2/8 RESCALE 3.989 RED 0.244 PRED 0.262 NEXT 0.827 :INFO : DMIXM and Projections 0.613D-01 0.827D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.134D-03 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.558D-03 |PRATT|= 0.414D-03 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6939794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.453 0.000 0.000 11.453 partial forces :FOR002: 2.ATOM 7.830 0.000 0.000 -7.830 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.612 6.612 6.612 partial forces :FCA002: 2.ATOM -4.521 -4.521 -4.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.612392280 6.612392280 6.612392280 partial forces :FGL002: 2.ATOM -4.520652367 -4.520652367 -4.520652367 partial forces ------- FeSi.scf0 -------- --------- :ITE478:478. 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 = 0.64196E+00 :EFG001: EFG = 2.78195 *10**21 V / m**2 V20 TOT/SRF= 2.40924 0.10854 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39098 0.00000 0.00000 -1.39098 0.00000 0.00000 0.00000 -1.39098 0.00000 0.00000 -1.39098 0.00000 0.00000 0.00000 2.78195 0.00000 0.00000 2.78195 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 = 0.38493E+00 :EFG002: EFG = -3.08096 *10**21 V / m**2 V20 TOT/SRF= -2.66819 0.05505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54048 0.00000 0.00000 1.54048 0.00000 0.00000 0.00000 1.54048 0.00000 0.00000 1.54048 0.00000 0.00000 0.00000 -3.08096 0.00000 0.00000 -3.08096 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 114.173 0.000 0.000 114.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.007 0.000 0.000 -185.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607068E-03 :DEN : DENSITY INTEGRALS = -5375.633271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1592756 -3.1592756 -3.1592756 -3.1552838 -3.1448727 :EIG00006: -3.1448727 -3.1448727 -3.1411958 -3.1411958 -3.1398406 :EIG00011: -3.1398406 -3.1398406 -0.1815269 0.2046255 0.2046255 :EIG00016: 0.2046255 0.4031722 0.4031722 0.4031722 0.5098536 :EIG00021: 0.5098536 0.5098536 0.5374242 0.5571614 0.5571614 :EIG00026: 0.5736547 0.5736547 0.5736547 0.6174792 0.6174792 :EIG00031: 0.6174792 0.7213187 0.7213187 0.7213187 0.7315990 :EIG00036: 0.7315990 0.7857991 0.7857991 0.7857991 0.9738096 :EIG00041: 0.9738096 0.9738096 1.0152970 1.0152970 1.0599737 :EIG00046: 1.0599737 1.0599737 1.1730708 1.2531465 1.2531465 :EIG00051: 1.2531465 1.3937194 1.3937194 1.3937194 1.4905551 :EIG00056: 1.5382227 1.5426975 1.5426975 1.5426975 1.8747470 :EIG00061: 1.8747470 2.0495848 2.0495848 2.0495848 2.1078717 :EIG00066: 2.1495871 2.1495871 2.2019274 2.2019274 2.2019274 :EIG00071: 2.3174383 2.3174383 2.3174383 2.4748165 2.4748165 :EIG00076: 2.4748165 2.5107023 2.5107023 2.5434759 2.5434759 :EIG00081: 2.5434759 2.7228203 2.7228203 2.7228203 2.7763973 :EIG00086: 2.8886385 2.8886385 2.8886385 2.9034066 2.9310892 :EIG00091: 2.9310892 2.9310892 ******************************************************** :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 0.568960 0.599417 2.00000000 :BAN00027: 27 0.571567 0.624462 2.00000000 :BAN00028: 28 0.572454 0.625436 2.00000000 :BAN00029: 29 0.600698 0.683190 2.00000000 :BAN00030: 30 0.613704 0.684185 2.00000000 :BAN00031: 31 0.617479 0.688953 2.00000000 :BAN00032: 32 0.653727 0.721319 2.00000000 :BAN00033: 33 0.670764 0.721319 2.00000000 :BAN00034: 34 0.671335 0.730163 2.00000000 :BAN00035: 35 0.692404 0.737239 2.00000000 :BAN00036: 36 0.692732 0.740019 2.00000000 :BAN00037: 37 0.747389 0.786492 0.00000000 :BAN00038: 38 0.752492 0.787938 0.00000000 :BAN00039: 39 0.776941 0.883184 0.00000000 :BAN00040: 40 0.777489 0.973810 0.00000000 :BAN00041: 41 0.899008 1.152212 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.)= 0.74002 :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 = 0.81486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4217 2.5907 2.1599 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2244 0.4663 0.3721 6.1722 0.6278 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.655105 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1576 0.0137 0.3398 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1485 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 0.2188 0.9163 0.4309 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241785 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346721355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.699 0.000 0.000 -102.699 :1S 001: 1S -513.046417240 Ry :2S 001: 2S -58.978970351 Ry :2PP001: 2P* -50.680491113 Ry :2P 001: 2P -49.763124034 Ry :3S 001: 3S -5.640363193 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.166 0.000 0.000 177.166 :1S 002: 1S -130.049801038 Ry :2S 002: 2S -9.057554409 Ry :2PP002: 2P* -5.858615267 Ry :2P 002: 2P -5.811125622 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250418 0.000000 14883.078424 14889.328842 :RTO002: 2 7.325681 0.000000 1886.295236 1893.620917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6707958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6939797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001995 :DIS : CHARGE DISTANCE ( 0.0005983 for atom 1 spin 1) 0.0003989 :BIG check (qbig,qrms,qtot) 0.199D-03 0.315D-03 0.399D-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 6.63190 DISTAN 0.0000957 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000725 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8485 Expected 0.8273 Next 0.3142 All 0.9085 :INFO : Bounds 0.675D-01 0.200D+00 0.318D+00 0.675D-01 :DIRM : MEMORY 3/8 RESCALE 3.926 RED 0.849 PRED 0.827 NEXT 0.314 :INFO : DMIXM and Projections 0.675D-01 0.314D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.111D-03 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.436D-02 |PRATT|= 0.414D-03 ANGLE= 3.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6935617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.474 0.000 0.000 11.474 partial forces :FOR002: 2.ATOM 7.841 0.000 0.000 -7.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.625 6.625 6.625 partial forces :FCA002: 2.ATOM -4.527 -4.527 -4.527 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.624516635 6.624516635 6.624516635 partial forces :FGL002: 2.ATOM -4.527003219 -4.527003219 -4.527003219 partial forces ------- FeSi.scf0 -------- --------- :ITE479:479. 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 = 2.80239 *10**21 V / m**2 V20 TOT/SRF= 2.42694 0.10865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40119 0.00000 0.00000 -1.40119 0.00000 0.00000 0.00000 -1.40119 0.00000 0.00000 -1.40119 0.00000 0.00000 0.00000 2.80239 0.00000 0.00000 2.80239 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 = 0.38486E+00 :EFG002: EFG = -3.08065 *10**21 V / m**2 V20 TOT/SRF= -2.66792 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54033 0.00000 0.00000 1.54033 0.00000 0.00000 0.00000 1.54033 0.00000 0.00000 1.54033 0.00000 0.00000 0.00000 -3.08065 0.00000 0.00000 -3.08065 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 114.672 0.000 0.000 114.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.200 0.000 0.000 -185.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606505E-03 :DEN : DENSITY INTEGRALS = -5375.615091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96535 -0.82481 v5,v5c,v5x 0.14054 0.96535 -0.82481 ------- 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: -3.1593575 -3.1593575 -3.1593575 -3.1553669 -3.1448755 :EIG00006: -3.1448755 -3.1448755 -3.1411988 -3.1411988 -3.1398443 :EIG00011: -3.1398443 -3.1398443 -0.1815588 0.2045862 0.2045862 :EIG00016: 0.2045862 0.4031594 0.4031594 0.4031594 0.5098153 :EIG00021: 0.5098153 0.5098153 0.5373909 0.5571399 0.5571399 :EIG00026: 0.5736633 0.5736633 0.5736633 0.6174833 0.6174833 :EIG00031: 0.6174833 0.7213009 0.7213009 0.7213009 0.7316101 :EIG00036: 0.7316101 0.7857615 0.7857615 0.7857615 0.9737454 :EIG00041: 0.9737454 0.9737454 1.0152582 1.0152582 1.0599540 :EIG00046: 1.0599540 1.0599540 1.1730407 1.2531394 1.2531394 :EIG00051: 1.2531394 1.3936897 1.3936897 1.3936897 1.4905004 :EIG00056: 1.5382079 1.5426550 1.5426550 1.5426550 1.8747225 :EIG00061: 1.8747225 2.0495388 2.0495388 2.0495388 2.1078418 :EIG00066: 2.1495487 2.1495487 2.2018754 2.2018754 2.2018754 :EIG00071: 2.3174121 2.3174121 2.3174121 2.4747995 2.4747995 :EIG00076: 2.4747995 2.5106604 2.5106604 2.5434623 2.5434623 :EIG00081: 2.5434623 2.7227973 2.7227973 2.7227973 2.7763794 :EIG00086: 2.8886218 2.8886218 2.8886218 2.9033711 2.9310503 :EIG00091: 2.9310503 2.9310503 ******************************************************** :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 0.568952 0.599417 2.00000000 :BAN00027: 27 0.571558 0.624445 2.00000000 :BAN00028: 28 0.572446 0.625417 2.00000000 :BAN00029: 29 0.600693 0.683198 2.00000000 :BAN00030: 30 0.613693 0.684197 2.00000000 :BAN00031: 31 0.617483 0.688948 2.00000000 :BAN00032: 32 0.653706 0.721301 2.00000000 :BAN00033: 33 0.670747 0.721301 2.00000000 :BAN00034: 34 0.671319 0.730173 2.00000000 :BAN00035: 35 0.692372 0.737230 2.00000000 :BAN00036: 36 0.692713 0.739995 2.00000000 :BAN00037: 37 0.747364 0.786464 0.00000000 :BAN00038: 38 0.752467 0.787908 0.00000000 :BAN00039: 39 0.776922 0.883149 0.00000000 :BAN00040: 40 0.777470 0.973745 0.00000000 :BAN00041: 41 0.898977 1.152160 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74000 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4217 2.5905 2.1601 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1722 0.6278 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.639235 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9164 0.4309 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241199 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.348255703 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.011 0.000 0.000 -103.011 :1S 001: 1S -513.046796441 Ry :2S 001: 2S -58.979236119 Ry :2PP001: 2P* -50.680774483 Ry :2P 001: 2P -49.763405787 Ry :3S 001: 3S -5.640398970 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.296 0.000 0.000 177.296 :1S 002: 1S -130.049902693 Ry :2S 002: 2S -9.057666611 Ry :2PP002: 2P* -5.858726550 Ry :2P 002: 2P -5.811236906 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249976 0.000000 14883.083211 14889.333187 :RTO002: 2 7.326192 0.000000 1886.295193 1893.621385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6707398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6935621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0001034 for atom 1 spin 1) 0.0000747 :BIG check (qbig,qrms,qtot) 0.345D-04 0.566D-04 0.747D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63144 DISTAN 0.0000447 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000156 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.3637 Expected 0.3142 Next 0.7979 All 0.2376 :INFO : Bounds 0.135D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 4/8 RESCALE 3.483 RED 0.364 PRED 0.314 NEXT 0.798 :INFO : DMIXM and Projections 0.125D+00 0.798D+00 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.853D-04 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.477D-03 |PRATT|= 0.181D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6935704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723770 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 7.904 0.000 0.000 -7.904 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.732 6.732 6.732 partial forces :FCA002: 2.ATOM -4.563 -4.563 -4.563 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 -4.563376284 -4.563376284 -4.563376284 partial forces ------- FeSi.scf0 -------- --------- :ITE480:480. 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 = 2.79946 *10**21 V / m**2 V20 TOT/SRF= 2.42440 0.10863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39973 0.00000 0.00000 -1.39973 0.00000 0.00000 0.00000 -1.39973 0.00000 0.00000 -1.39973 0.00000 0.00000 0.00000 2.79946 0.00000 0.00000 2.79946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08060 *10**21 V / m**2 V20 TOT/SRF= -2.66788 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54030 0.00000 0.00000 1.54030 0.00000 0.00000 0.00000 1.54030 0.00000 0.00000 1.54030 0.00000 0.00000 0.00000 -3.08060 0.00000 0.00000 -3.08060 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 114.626 0.000 0.000 114.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.154 0.000 0.000 -185.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606429E-03 :DEN : DENSITY INTEGRALS = -5375.618260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96535 -0.82481 v5,v5c,v5x 0.14054 0.96535 -0.82481 ------- 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: -3.1593393 -3.1593393 -3.1593393 -3.1553485 -3.1448681 :EIG00006: -3.1448681 -3.1448681 -3.1411913 -3.1411913 -3.1398368 :EIG00011: -3.1398368 -3.1398368 -0.1815553 0.2045911 0.2045911 :EIG00016: 0.2045911 0.4031613 0.4031613 0.4031613 0.5098229 :EIG00021: 0.5098229 0.5098229 0.5373989 0.5571459 0.5571459 :EIG00026: 0.5736660 0.5736660 0.5736660 0.6174859 0.6174859 :EIG00031: 0.6174859 0.7213081 0.7213081 0.7213081 0.7316142 :EIG00036: 0.7316142 0.7857721 0.7857721 0.7857721 0.9737562 :EIG00041: 0.9737562 0.9737562 1.0152660 1.0152660 1.0599589 :EIG00046: 1.0599589 1.0599589 1.1730450 1.2531409 1.2531409 :EIG00051: 1.2531409 1.3936930 1.3936930 1.3936930 1.4905077 :EIG00056: 1.5382095 1.5426608 1.5426608 1.5426609 1.8747252 :EIG00061: 1.8747252 2.0495447 2.0495447 2.0495447 2.1078460 :EIG00066: 2.1495531 2.1495531 2.2018815 2.2018815 2.2018815 :EIG00071: 2.3174149 2.3174149 2.3174149 2.4748011 2.4748011 :EIG00076: 2.4748011 2.5106650 2.5106650 2.5434638 2.5434638 :EIG00081: 2.5434639 2.7228003 2.7228003 2.7228003 2.7763805 :EIG00086: 2.8886247 2.8886247 2.8886247 2.9033759 2.9310555 :EIG00091: 2.9310555 2.9310555 ******************************************************** :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 0.568957 0.599420 2.00000000 :BAN00027: 27 0.571563 0.624452 2.00000000 :BAN00028: 28 0.572451 0.625424 2.00000000 :BAN00029: 29 0.600697 0.683202 2.00000000 :BAN00030: 30 0.613697 0.684200 2.00000000 :BAN00031: 31 0.617486 0.688953 2.00000000 :BAN00032: 32 0.653714 0.721308 2.00000000 :BAN00033: 33 0.670754 0.721308 2.00000000 :BAN00034: 34 0.671325 0.730178 2.00000000 :BAN00035: 35 0.692382 0.737237 2.00000000 :BAN00036: 36 0.692720 0.740004 2.00000000 :BAN00037: 37 0.747374 0.786472 0.00000000 :BAN00038: 38 0.752475 0.787917 0.00000000 :BAN00039: 39 0.776930 0.883157 0.00000000 :BAN00040: 40 0.777478 0.973756 0.00000000 :BAN00041: 41 0.898986 1.152166 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74000 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1722 0.0240 2.1532 4.2915 0.0000 1.4217 2.5905 2.1600 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3721 6.1721 0.6278 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.641410 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1576 0.0137 0.3398 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241274 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347749790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1769359832 = 26.2750590407 sum_i Sigma_oo(i)*n(i)/2= 81.6484930208 *n/2= 81.7760666555 :EORB -1.0581249938 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.979 0.000 0.000 -102.979 :1S 001: 1S -513.046738075 Ry :2S 001: 2S -58.979192226 Ry :2PP001: 2P* -50.680728290 Ry :2P 001: 2P -49.763359805 Ry :3S 001: 3S -5.640386721 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.262 0.000 0.000 177.262 :1S 002: 1S -130.049884790 Ry :2S 002: 2S -9.057650991 Ry :2PP002: 2P* -5.858710785 Ry :2P 002: 2P -5.811221153 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250044 0.000000 14883.082532 14889.332576 :RTO002: 2 7.326157 0.000000 1886.295168 1893.621324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6708250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6935699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0000686 for atom 1 spin 1) 0.0000491 :BIG check (qbig,qrms,qtot) 0.229D-04 0.374D-04 0.491D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63146 DISTAN 0.0000318 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000111 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7094 Expected 0.7979 Next 0.2023 All 0.7085 :INFO : Bounds 0.177D+00 0.200D+00 0.494D+00 0.177D+00 :DIRM : MEMORY 5/8 RESCALE 3.256 RED 0.709 PRED 0.798 NEXT 0.202 :INFO : DMIXM and Projections 0.177D+00 0.202D+00 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.801D-04 ANGLE= 9.3 DEGREES :DIRB : |BROYD|= 0.908D-03 |PRATT|= 0.179D-03 ANGLE= 11.9 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723765 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 7.892 0.000 0.000 -7.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.724 6.724 6.724 partial forces :FCA002: 2.ATOM -4.556 -4.556 -4.556 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 -4.556448081 -4.556448081 -4.556448081 partial forces ------- FeSi.scf0 -------- --------- :ITE481:481. 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 = 2.79722 *10**21 V / m**2 V20 TOT/SRF= 2.42246 0.10859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39861 0.00000 0.00000 -1.39861 0.00000 0.00000 0.00000 -1.39861 0.00000 0.00000 -1.39861 0.00000 0.00000 0.00000 2.79722 0.00000 0.00000 2.79722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08010 *10**21 V / m**2 V20 TOT/SRF= -2.66744 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54005 0.00000 0.00000 1.54005 0.00000 0.00000 0.00000 1.54005 0.00000 0.00000 1.54005 0.00000 0.00000 0.00000 -3.08010 0.00000 0.00000 -3.08010 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 114.686 0.000 0.000 114.686 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.046 0.000 0.000 -185.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605645E-03 :DEN : DENSITY INTEGRALS = -5375.618914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96534 -0.82481 v5,v5c,v5x 0.14054 0.96534 -0.82481 ------- 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: -3.1593363 -3.1593363 -3.1593363 -3.1553455 -3.1448710 :EIG00006: -3.1448710 -3.1448710 -3.1411942 -3.1411942 -3.1398396 :EIG00011: -3.1398396 -3.1398396 -0.1815551 0.2045920 0.2045920 :EIG00016: 0.2045920 0.4031585 0.4031585 0.4031585 0.5098242 :EIG00021: 0.5098242 0.5098242 0.5373973 0.5571458 0.5571458 :EIG00026: 0.5736618 0.5736618 0.5736618 0.6174833 0.6174833 :EIG00031: 0.6174833 0.7213060 0.7213060 0.7213060 0.7316100 :EIG00036: 0.7316100 0.7857732 0.7857732 0.7857732 0.9737589 :EIG00041: 0.9737589 0.9737589 1.0152667 1.0152667 1.0599570 :EIG00046: 1.0599570 1.0599570 1.1730421 1.2531369 1.2531369 :EIG00051: 1.2531369 1.3936932 1.3936932 1.3936932 1.4905082 :EIG00056: 1.5382066 1.5426617 1.5426617 1.5426617 1.8747250 :EIG00061: 1.8747250 2.0495459 2.0495459 2.0495459 2.1078468 :EIG00066: 2.1495544 2.1495544 2.2018833 2.2018833 2.2018833 :EIG00071: 2.3174129 2.3174129 2.3174129 2.4747983 2.4747983 :EIG00076: 2.4747983 2.5106661 2.5106661 2.5434614 2.5434614 :EIG00081: 2.5434614 2.7227987 2.7227987 2.7227987 2.7763769 :EIG00086: 2.8886233 2.8886233 2.8886233 2.9033762 2.9310565 :EIG00091: 2.9310565 2.9310565 ******************************************************** :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 0.568955 0.599417 2.00000000 :BAN00027: 27 0.571560 0.624450 2.00000000 :BAN00028: 28 0.572448 0.625423 2.00000000 :BAN00029: 29 0.600696 0.683198 2.00000000 :BAN00030: 30 0.613696 0.684196 2.00000000 :BAN00031: 31 0.617483 0.688951 2.00000000 :BAN00032: 32 0.653713 0.721306 2.00000000 :BAN00033: 33 0.670752 0.721306 2.00000000 :BAN00034: 34 0.671323 0.730173 2.00000000 :BAN00035: 35 0.692381 0.737234 2.00000000 :BAN00036: 36 0.692719 0.740003 2.00000000 :BAN00037: 37 0.747373 0.786472 0.00000000 :BAN00038: 38 0.752475 0.787916 0.00000000 :BAN00039: 39 0.776929 0.883158 0.00000000 :BAN00040: 40 0.777477 0.973759 0.00000000 :BAN00041: 41 0.898985 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74000 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1734 0.0240 2.1532 4.2914 0.0000 1.4219 2.5908 2.1608 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1734 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.628787 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9161 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242675 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346700538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.999 0.000 0.000 -102.999 :1S 001: 1S -513.046746649 Ry :2S 001: 2S -58.979199548 Ry :2PP001: 2P* -50.680735766 Ry :2P 001: 2P -49.763367265 Ry :3S 001: 3S -5.640387509 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.178 0.000 0.000 177.178 :1S 002: 1S -130.049844187 Ry :2S 002: 2S -9.057629146 Ry :2PP002: 2P* -5.858687601 Ry :2P 002: 2P -5.811198039 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249301 0.000000 14883.082602 14889.331903 :RTO002: 2 7.325511 0.000000 1886.295004 1893.620516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6681644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003782 :DIS : CHARGE DISTANCE ( 0.0011237 for atom 1 spin 1) 0.0007510 :BIG check (qbig,qrms,qtot) 0.375D-03 0.593D-03 0.751D-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 6.63130 DISTAN 0.0001022 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001476 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 9.6995 Expected 0.2023 Next 0.0707 All 11.9004 :INFO : Bounds 0.885D-01 0.200D+00 0.142D+01 0.885D-01 :DIRM : MEMORY 6/8 RESCALE 3.408 RED 9.699 PRED 0.202 NEXT 0.071 :INFO : DMIXM and Projections 0.885D-01 0.707D-01 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.135D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.734D-03 |PRATT|= 0.107D-02 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6935546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.687 0.000 0.000 11.687 partial forces :FOR002: 2.ATOM 7.868 0.000 0.000 -7.868 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.747 6.747 6.747 partial forces :FCA002: 2.ATOM -4.543 -4.543 -4.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.747492236 6.747492236 6.747492236 partial forces :FGL002: 2.ATOM -4.542591676 -4.542591676 -4.542591676 partial forces ------- FeSi.scf0 -------- --------- :ITE482:482. 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 = 2.79933 *10**21 V / m**2 V20 TOT/SRF= 2.42429 0.10862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39967 0.00000 0.00000 -1.39967 0.00000 0.00000 0.00000 -1.39967 0.00000 0.00000 -1.39967 0.00000 0.00000 0.00000 2.79933 0.00000 0.00000 2.79933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08049 *10**21 V / m**2 V20 TOT/SRF= -2.66779 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54025 0.00000 0.00000 1.54025 0.00000 0.00000 0.00000 1.54025 0.00000 0.00000 1.54025 0.00000 0.00000 0.00000 -3.08049 0.00000 0.00000 -3.08049 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 114.647 0.000 0.000 114.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.133 0.000 0.000 -185.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606273E-03 :DEN : DENSITY INTEGRALS = -5375.617175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96535 -0.82481 v5,v5c,v5x 0.14054 0.96535 -0.82481 ------- 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: -3.1593496 -3.1593496 -3.1593496 -3.1553588 -3.1448786 :EIG00006: -3.1448786 -3.1448786 -3.1412018 -3.1412018 -3.1398472 :EIG00011: -3.1398472 -3.1398472 -0.1815549 0.2045911 0.2045911 :EIG00016: 0.2045911 0.4031595 0.4031595 0.4031595 0.5098193 :EIG00021: 0.5098193 0.5098193 0.5373928 0.5571413 0.5571413 :EIG00026: 0.5736594 0.5736594 0.5736594 0.6174809 0.6174809 :EIG00031: 0.6174809 0.7213005 0.7213005 0.7213005 0.7316054 :EIG00036: 0.7316054 0.7857644 0.7857644 0.7857644 0.9737529 :EIG00041: 0.9737529 0.9737529 1.0152620 1.0152620 1.0599547 :EIG00046: 1.0599547 1.0599547 1.1730426 1.2531382 1.2531382 :EIG00051: 1.2531382 1.3936933 1.3936933 1.3936933 1.4905066 :EIG00056: 1.5382084 1.5426600 1.5426600 1.5426600 1.8747253 :EIG00061: 1.8747253 2.0495445 2.0495445 2.0495445 2.1078454 :EIG00066: 2.1495537 2.1495537 2.2018821 2.2018821 2.2018821 :EIG00071: 2.3174143 2.3174143 2.3174143 2.4748004 2.4748004 :EIG00076: 2.4748004 2.5106658 2.5106658 2.5434628 2.5434628 :EIG00081: 2.5434628 2.7227991 2.7227991 2.7227991 2.7763802 :EIG00086: 2.8886229 2.8886229 2.8886229 2.9033752 2.9310551 :EIG00091: 2.9310551 2.9310551 ******************************************************** :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 0.568951 0.599415 2.00000000 :BAN00027: 27 0.571557 0.624445 2.00000000 :BAN00028: 28 0.572444 0.625417 2.00000000 :BAN00029: 29 0.600692 0.683194 2.00000000 :BAN00030: 30 0.613693 0.684193 2.00000000 :BAN00031: 31 0.617481 0.688945 2.00000000 :BAN00032: 32 0.653707 0.721300 2.00000000 :BAN00033: 33 0.670747 0.721300 2.00000000 :BAN00034: 34 0.671318 0.730169 2.00000000 :BAN00035: 35 0.692374 0.737229 2.00000000 :BAN00036: 36 0.692713 0.739996 2.00000000 :BAN00037: 37 0.747365 0.786465 0.00000000 :BAN00038: 38 0.752467 0.787910 0.00000000 :BAN00039: 39 0.776922 0.883152 0.00000000 :BAN00040: 40 0.777470 0.973753 0.00000000 :BAN00041: 41 0.898979 1.152166 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74000 :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 = 0.81470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1735 0.0240 2.1532 4.2914 0.0000 1.4219 2.5908 2.1608 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1734 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.627648 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9161 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242586 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347075848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.990 0.000 0.000 -102.990 :1S 001: 1S -513.046760372 Ry :2S 001: 2S -58.979212448 Ry :2PP001: 2P* -50.680748899 Ry :2P 001: 2P -49.763380377 Ry :3S 001: 3S -5.640397649 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.246 0.000 0.000 177.246 :1S 002: 1S -130.049874251 Ry :2S 002: 2S -9.057644785 Ry :2PP002: 2P* -5.858704270 Ry :2P 002: 2P -5.811214654 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249266 0.000000 14883.082723 14889.331989 :RTO002: 2 7.325510 0.000000 1886.295130 1893.620640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6680594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6935549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003814 :DIS : CHARGE DISTANCE ( 0.0011928 for atom 1 spin 1) 0.0007871 :BIG check (qbig,qrms,qtot) 0.398D-03 0.626D-03 0.787D-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 6.63143 DISTAN 0.0001023 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001556 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0279 Expected 0.0707 Next 0.0094 All 1.0532 :INFO : Bounds 0.840D-01 0.200D+00 0.107D+02 0.840D-01 :DIRM : MEMORY 7/8 RESCALE 3.541 RED 1.028 PRED 0.071 NEXT 0.009 :INFO : DMIXM and Projections 0.840D-01 0.935D-02 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.133D-03 ANGLE= 87.3 DEGREES :DIRB : |BROYD|= 0.756D-03 |PRATT|= 0.107D-02 ANGLE= 74.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719612 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 7.887 0.000 0.000 -7.887 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.730 6.730 6.730 partial forces :FCA002: 2.ATOM -4.554 -4.554 -4.554 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 -4.553561330 -4.553561330 -4.553561330 partial forces ------- FeSi.scf0 -------- --------- :ITE483:483. 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 = 2.79673 *10**21 V / m**2 V20 TOT/SRF= 2.42204 0.10859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39836 0.00000 0.00000 -1.39836 0.00000 0.00000 0.00000 -1.39836 0.00000 0.00000 -1.39836 0.00000 0.00000 0.00000 2.79673 0.00000 0.00000 2.79673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08010 *10**21 V / m**2 V20 TOT/SRF= -2.66745 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54005 0.00000 0.00000 1.54005 0.00000 0.00000 0.00000 1.54005 0.00000 0.00000 1.54005 0.00000 0.00000 0.00000 -3.08010 0.00000 0.00000 -3.08010 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 114.665 0.000 0.000 114.665 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.049 0.000 0.000 -185.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605627E-03 :DEN : DENSITY INTEGRALS = -5375.619518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96534 -0.82481 v5,v5c,v5x 0.14054 0.96534 -0.82481 ------- 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: -3.1593314 -3.1593314 -3.1593314 -3.1553405 -3.1448676 :EIG00006: -3.1448676 -3.1448676 -3.1411907 -3.1411907 -3.1398361 :EIG00011: -3.1398361 -3.1398361 -0.1815550 0.2045925 0.2045925 :EIG00016: 0.2045925 0.4031591 0.4031591 0.4031591 0.5098260 :EIG00021: 0.5098260 0.5098260 0.5373997 0.5571477 0.5571477 :EIG00026: 0.5736637 0.5736637 0.5736637 0.6174847 0.6174847 :EIG00031: 0.6174847 0.7213088 0.7213088 0.7213088 0.7316126 :EIG00036: 0.7316126 0.7857765 0.7857765 0.7857765 0.9737609 :EIG00041: 0.9737609 0.9737609 1.0152685 1.0152685 1.0599585 :EIG00046: 1.0599585 1.0599585 1.1730430 1.2531376 1.2531376 :EIG00051: 1.2531376 1.3936934 1.3936934 1.3936934 1.4905092 :EIG00056: 1.5382069 1.5426624 1.5426624 1.5426624 1.8747252 :EIG00061: 1.8747252 2.0495465 2.0495465 2.0495465 2.1078472 :EIG00066: 2.1495547 2.1495547 2.2018837 2.2018837 2.2018837 :EIG00071: 2.3174132 2.3174132 2.3174132 2.4747985 2.4747985 :EIG00076: 2.4747985 2.5106664 2.5106664 2.5434617 2.5434617 :EIG00081: 2.5434617 2.7227992 2.7227992 2.7227992 2.7763769 :EIG00086: 2.8886239 2.8886239 2.8886239 2.9033768 2.9310571 :EIG00091: 2.9310571 2.9310571 ******************************************************** :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 0.568957 0.599418 2.00000000 :BAN00027: 27 0.571562 0.624453 2.00000000 :BAN00028: 28 0.572450 0.625426 2.00000000 :BAN00029: 29 0.600698 0.683201 2.00000000 :BAN00030: 30 0.613697 0.684198 2.00000000 :BAN00031: 31 0.617485 0.688953 2.00000000 :BAN00032: 32 0.653716 0.721309 2.00000000 :BAN00033: 33 0.670755 0.721309 2.00000000 :BAN00034: 34 0.671326 0.730176 2.00000000 :BAN00035: 35 0.692384 0.737237 2.00000000 :BAN00036: 36 0.692722 0.740006 2.00000000 :BAN00037: 37 0.747376 0.786474 0.00000000 :BAN00038: 38 0.752478 0.787919 0.00000000 :BAN00039: 39 0.776932 0.883160 0.00000000 :BAN00040: 40 0.777480 0.973761 0.00000000 :BAN00041: 41 0.898988 1.152168 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74001 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1734 0.0240 2.1532 4.2914 0.0000 1.4219 2.5908 2.1608 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1733 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.629105 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: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9161 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242675 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346525908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.986 0.000 0.000 -102.986 :1S 001: 1S -513.046735783 Ry :2S 001: 2S -58.979190309 Ry :2PP001: 2P* -50.680726235 Ry :2P 001: 2P -49.763357762 Ry :3S 001: 3S -5.640383281 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.182 0.000 0.000 177.182 :1S 002: 1S -130.049844721 Ry :2S 002: 2S -9.057628594 Ry :2PP002: 2P* -5.858687131 Ry :2P 002: 2P -5.811197566 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249312 0.000000 14883.082492 14889.331804 :RTO002: 2 7.325520 0.000000 1886.295011 1893.620532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6682022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003747 :DIS : CHARGE DISTANCE ( 0.0011018 for atom 1 spin 1) 0.0007382 :BIG check (qbig,qrms,qtot) 0.367D-03 0.582D-03 0.738D-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 6.63130 DISTAN 0.0001014 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001446 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9608 Expected 0.0094 Next 0.0048 All 0.9301 :INFO : Bounds 0.903D-01 0.200D+00 0.209D+02 0.903D-01 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 0.961 PRED 0.009 NEXT 0.005 :INFO : DMIXM and Projections 0.903D-01 0.478D-02 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.146D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.107D-02 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.679 0.000 0.000 11.679 partial forces :FOR002: 2.ATOM 7.867 0.000 0.000 -7.867 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.743 6.743 6.743 partial forces :FCA002: 2.ATOM -4.542 -4.542 -4.542 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.742873434 6.742873434 6.742873434 partial forces :FGL002: 2.ATOM -4.542014325 -4.542014325 -4.542014325 partial forces ------- FeSi.scf0 -------- --------- :ITE484:484. 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 = 2.79633 *10**21 V / m**2 V20 TOT/SRF= 2.42169 0.10860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39817 0.00000 0.00000 -1.39817 0.00000 0.00000 0.00000 -1.39817 0.00000 0.00000 -1.39817 0.00000 0.00000 0.00000 2.79633 0.00000 0.00000 2.79633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08014 *10**21 V / m**2 V20 TOT/SRF= -2.66748 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54007 0.00000 0.00000 1.54007 0.00000 0.00000 0.00000 1.54007 0.00000 0.00000 1.54007 0.00000 0.00000 0.00000 -3.08014 0.00000 0.00000 -3.08014 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 114.613 0.000 0.000 114.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.078 0.000 0.000 -185.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605618E-03 :DEN : DENSITY INTEGRALS = -5375.619723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96534 -0.82481 v5,v5c,v5x 0.14054 0.96534 -0.82481 ------- 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: -3.1593273 -3.1593273 -3.1593273 -3.1553363 -3.1448640 :EIG00006: -3.1448640 -3.1448640 -3.1411871 -3.1411871 -3.1398325 :EIG00011: -3.1398325 -3.1398325 -0.1815555 0.2045921 0.2045921 :EIG00016: 0.2045921 0.4031596 0.4031596 0.4031596 0.5098270 :EIG00021: 0.5098270 0.5098270 0.5374019 0.5571493 0.5571493 :EIG00026: 0.5736660 0.5736660 0.5736660 0.6174863 0.6174863 :EIG00031: 0.6174863 0.7213116 0.7213116 0.7213116 0.7316156 :EIG00036: 0.7316156 0.7857793 0.7857793 0.7857793 0.9737619 :EIG00041: 0.9737619 0.9737619 1.0152698 1.0152698 1.0599597 :EIG00046: 1.0599597 1.0599597 1.1730437 1.2531386 1.2531386 :EIG00051: 1.2531386 1.3936930 1.3936930 1.3936930 1.4905092 :EIG00056: 1.5382069 1.5426623 1.5426623 1.5426623 1.8747249 :EIG00061: 1.8747249 2.0495460 2.0495460 2.0495461 2.1078468 :EIG00066: 2.1495542 2.1495542 2.2018831 2.2018831 2.2018831 :EIG00071: 2.3174131 2.3174131 2.3174131 2.4747984 2.4747984 :EIG00076: 2.4747984 2.5106658 2.5106658 2.5434618 2.5434618 :EIG00081: 2.5434618 2.7227994 2.7227994 2.7227994 2.7763767 :EIG00086: 2.8886242 2.8886242 2.8886242 2.9033767 2.9310568 :EIG00091: 2.9310568 2.9310568 ******************************************************** :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 0.568959 0.599420 2.00000000 :BAN00027: 27 0.571565 0.624455 2.00000000 :BAN00028: 28 0.572452 0.625428 2.00000000 :BAN00029: 29 0.600699 0.683203 2.00000000 :BAN00030: 30 0.613699 0.684201 2.00000000 :BAN00031: 31 0.617486 0.688956 2.00000000 :BAN00032: 32 0.653718 0.721312 2.00000000 :BAN00033: 33 0.670757 0.721312 2.00000000 :BAN00034: 34 0.671328 0.730179 2.00000000 :BAN00035: 35 0.692387 0.737240 2.00000000 :BAN00036: 36 0.692724 0.740009 2.00000000 :BAN00037: 37 0.747380 0.786477 0.00000000 :BAN00038: 38 0.752481 0.787921 0.00000000 :BAN00039: 39 0.776935 0.883162 0.00000000 :BAN00040: 40 0.777483 0.973762 0.00000000 :BAN00041: 41 0.898990 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74001 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1734 0.0240 2.1532 4.2914 0.0000 1.4219 2.5908 2.1607 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1733 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.629263 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9162 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242657 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346363473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.952 0.000 0.000 -102.952 :1S 001: 1S -513.046732071 Ry :2S 001: 2S -58.979185520 Ry :2PP001: 2P* -50.680721536 Ry :2P 001: 2P -49.763353055 Ry :3S 001: 3S -5.640379298 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.208 0.000 0.000 177.208 :1S 002: 1S -130.049852115 Ry :2S 002: 2S -9.057631654 Ry :2PP002: 2P* -5.858690509 Ry :2P 002: 2P -5.811200931 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249314 0.000000 14883.082470 14889.331784 :RTO002: 2 7.325541 0.000000 1886.295043 1893.620584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6682434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003671 :DIS : CHARGE DISTANCE ( 0.0010780 for atom 1 spin 1) 0.0007225 :BIG check (qbig,qrms,qtot) 0.359D-03 0.569D-03 0.723D-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 6.63129 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001415 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9764 Expected 0.0048 Next 0.0026 All 0.9787 :INFO : Bounds 0.923D-01 0.200D+00 0.389D+02 0.923D-01 :DIRM : MEMORY 8/8 RESCALE 3.686 RED 0.976 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.923D-01 0.257D-02 :DIRP : |BROYD|= 0.203D-04 |PRATT|= 0.147D-03 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.616D-04 |PRATT|= 0.107D-02 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719591 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 7.870 0.000 0.000 -7.870 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.732 6.732 6.732 partial forces :FCA002: 2.ATOM -4.544 -4.544 -4.544 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 -4.543746376 -4.543746376 -4.543746376 partial forces ------- FeSi.scf0 -------- --------- :ITE485:485. 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 = 2.79601 *10**21 V / m**2 V20 TOT/SRF= 2.42141 0.10860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39800 0.00000 0.00000 -1.39800 0.00000 0.00000 0.00000 -1.39800 0.00000 0.00000 -1.39800 0.00000 0.00000 0.00000 2.79601 0.00000 0.00000 2.79601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08017 *10**21 V / m**2 V20 TOT/SRF= -2.66751 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 -3.08017 0.00000 0.00000 -3.08017 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 114.586 0.000 0.000 114.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.090 0.000 0.000 -185.090 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605634E-03 :DEN : DENSITY INTEGRALS = -5375.620158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96534 -0.82481 v5,v5c,v5x 0.14054 0.96534 -0.82481 ------- 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: -3.1593225 -3.1593225 -3.1593225 -3.1553315 -3.1448600 :EIG00006: -3.1448600 -3.1448600 -3.1411831 -3.1411831 -3.1398285 :EIG00011: -3.1398285 -3.1398285 -0.1815557 0.2045921 0.2045921 :EIG00016: 0.2045921 0.4031602 0.4031602 0.4031602 0.5098285 :EIG00021: 0.5098285 0.5098285 0.5374045 0.5571512 0.5571512 :EIG00026: 0.5736684 0.5736684 0.5736684 0.6174880 0.6174880 :EIG00031: 0.6174880 0.7213147 0.7213147 0.7213147 0.7316189 :EIG00036: 0.7316189 0.7857827 0.7857827 0.7857827 0.9737634 :EIG00041: 0.9737634 0.9737634 1.0152714 1.0152714 1.0599612 :EIG00046: 1.0599612 1.0599612 1.1730445 1.2531395 1.2531395 :EIG00051: 1.2531395 1.3936929 1.3936929 1.3936929 1.4905097 :EIG00056: 1.5382071 1.5426626 1.5426626 1.5426626 1.8747248 :EIG00061: 1.8747248 2.0495461 2.0495461 2.0495461 2.1078469 :EIG00066: 2.1495540 2.1495540 2.2018829 2.2018829 2.2018829 :EIG00071: 2.3174132 2.3174132 2.3174132 2.4747985 2.4747985 :EIG00076: 2.4747985 2.5106656 2.5106656 2.5434620 2.5434621 :EIG00081: 2.5434621 2.7227997 2.7227997 2.7227997 2.7763765 :EIG00086: 2.8886247 2.8886247 2.8886247 2.9033769 2.9310569 :EIG00091: 2.9310569 2.9310569 ******************************************************** :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 0.568962 0.599422 2.00000000 :BAN00027: 27 0.571567 0.624458 2.00000000 :BAN00028: 28 0.572455 0.625431 2.00000000 :BAN00029: 29 0.600702 0.683206 2.00000000 :BAN00030: 30 0.613700 0.684204 2.00000000 :BAN00031: 31 0.617488 0.688959 2.00000000 :BAN00032: 32 0.653721 0.721315 2.00000000 :BAN00033: 33 0.670760 0.721315 2.00000000 :BAN00034: 34 0.671331 0.730182 2.00000000 :BAN00035: 35 0.692390 0.737243 2.00000000 :BAN00036: 36 0.692728 0.740012 2.00000000 :BAN00037: 37 0.747383 0.786480 0.00000000 :BAN00038: 38 0.752485 0.787924 0.00000000 :BAN00039: 39 0.776938 0.883164 0.00000000 :BAN00040: 40 0.777486 0.973763 0.00000000 :BAN00041: 41 0.898992 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74001 :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 = 0.81472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1734 0.0240 2.1532 4.2914 0.0000 1.4219 2.5907 2.1607 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1733 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.629453 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9162 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242645 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346177195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.933 0.000 0.000 -102.933 :1S 001: 1S -513.046724718 Ry :2S 001: 2S -58.979178210 Ry :2PP001: 2P* -50.680714161 Ry :2P 001: 2P -49.763345687 Ry :3S 001: 3S -5.640374803 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.218 0.000 0.000 177.218 :1S 002: 1S -130.049855559 Ry :2S 002: 2S -9.057633071 Ry :2PP002: 2P* -5.858692077 Ry :2P 002: 2P -5.811202492 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249320 0.000000 14883.082407 14889.331727 :RTO002: 2 7.325559 0.000000 1886.295059 1893.620618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6682867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003599 :DIS : CHARGE DISTANCE ( 0.0010533 for atom 1 spin 1) 0.0007066 :BIG check (qbig,qrms,qtot) 0.351D-03 0.557D-03 0.707D-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 6.63129 DISTAN 0.0000968 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001382 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9782 Expected 0.0026 Next 0.0033 All 0.9765 :INFO : Bounds 0.945D-01 0.200D+00 0.304D+02 0.945D-01 :DIRM : MEMORY 8/8 RESCALE 3.729 RED 0.978 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.945D-01 0.329D-02 :DIRP : |BROYD|= 0.299D-05 |PRATT|= 0.149D-03 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.578D-05 |PRATT|= 0.107D-02 ANGLE= 70.9 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.653 0.000 0.000 11.653 partial forces :FOR002: 2.ATOM 7.872 0.000 0.000 -7.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.545 -4.545 -4.545 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.727862328 6.727862328 6.727862328 partial forces :FGL002: 2.ATOM -4.544901077 -4.544901077 -4.544901077 partial forces ------- FeSi.scf0 -------- --------- :ITE486:486. 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 = 2.79602 *10**21 V / m**2 V20 TOT/SRF= 2.42143 0.10860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39801 0.00000 0.00000 -1.39801 0.00000 0.00000 0.00000 -1.39801 0.00000 0.00000 -1.39801 0.00000 0.00000 0.00000 2.79602 0.00000 0.00000 2.79602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08017 *10**21 V / m**2 V20 TOT/SRF= -2.66750 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54008 0.00000 0.00000 1.54008 0.00000 0.00000 0.00000 1.54008 0.00000 0.00000 1.54008 0.00000 0.00000 0.00000 -3.08017 0.00000 0.00000 -3.08017 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 114.587 0.000 0.000 114.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.090 0.000 0.000 -185.090 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605626E-03 :DEN : DENSITY INTEGRALS = -5375.620190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96534 -0.82481 v5,v5c,v5x 0.14054 0.96534 -0.82481 ------- 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: -3.1593222 -3.1593222 -3.1593222 -3.1553312 -3.1448596 :EIG00006: -3.1448596 -3.1448596 -3.1411828 -3.1411828 -3.1398281 :EIG00011: -3.1398281 -3.1398281 -0.1815558 0.2045921 0.2045921 :EIG00016: 0.2045921 0.4031602 0.4031602 0.4031602 0.5098287 :EIG00021: 0.5098287 0.5098287 0.5374046 0.5571513 0.5571513 :EIG00026: 0.5736686 0.5736686 0.5736686 0.6174882 0.6174882 :EIG00031: 0.6174882 0.7213149 0.7213149 0.7213149 0.7316192 :EIG00036: 0.7316192 0.7857829 0.7857829 0.7857829 0.9737635 :EIG00041: 0.9737635 0.9737635 1.0152715 1.0152715 1.0599613 :EIG00046: 1.0599613 1.0599613 1.1730445 1.2531395 1.2531395 :EIG00051: 1.2531395 1.3936928 1.3936928 1.3936928 1.4905097 :EIG00056: 1.5382071 1.5426626 1.5426626 1.5426626 1.8747248 :EIG00061: 1.8747248 2.0495461 2.0495461 2.0495461 2.1078469 :EIG00066: 2.1495539 2.1495539 2.2018828 2.2018828 2.2018828 :EIG00071: 2.3174132 2.3174132 2.3174132 2.4747985 2.4747985 :EIG00076: 2.4747985 2.5106655 2.5106655 2.5434621 2.5434621 :EIG00081: 2.5434621 2.7227998 2.7227998 2.7227998 2.7763765 :EIG00086: 2.8886247 2.8886247 2.8886247 2.9033769 2.9310569 :EIG00091: 2.9310569 2.9310569 ******************************************************** :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 0.568962 0.599422 2.00000000 :BAN00027: 27 0.571567 0.624458 2.00000000 :BAN00028: 28 0.572455 0.625431 2.00000000 :BAN00029: 29 0.600702 0.683207 2.00000000 :BAN00030: 30 0.613700 0.684204 2.00000000 :BAN00031: 31 0.617488 0.688959 2.00000000 :BAN00032: 32 0.653722 0.721315 2.00000000 :BAN00033: 33 0.670760 0.721315 2.00000000 :BAN00034: 34 0.671331 0.730183 2.00000000 :BAN00035: 35 0.692391 0.737243 2.00000000 :BAN00036: 36 0.692728 0.740012 2.00000000 :BAN00037: 37 0.747383 0.786480 0.00000000 :BAN00038: 38 0.752485 0.787925 0.00000000 :BAN00039: 39 0.776938 0.883164 0.00000000 :BAN00040: 40 0.777487 0.973764 0.00000000 :BAN00041: 41 0.898993 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74001 :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 = 0.81472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1734 0.0240 2.1532 4.2914 0.0000 1.4219 2.5907 2.1607 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4661 0.3721 6.1733 0.6277 0.0239 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.629438 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9167 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 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 0.2188 0.9162 0.4310 0.1572 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.242644 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000002 :SUM : SUM OF EIGENVALUES = -51.346160812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1542773429 = 26.2718341813 sum_i Sigma_oo(i)*n(i)/2= 81.6273567528 *n/2= 81.7431150016 :EORB -1.05509890336 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.934 0.000 0.000 -102.934 :1S 001: 1S -513.046724149 Ry :2S 001: 2S -58.979177715 Ry :2PP001: 2P* -50.680713655 Ry :2P 001: 2P -49.763345182 Ry :3S 001: 3S -5.640374456 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.218 0.000 0.000 177.218 :1S 002: 1S -130.049855668 Ry :2S 002: 2S -9.057633217 Ry :2PP002: 2P* -5.858692220 Ry :2P 002: 2P -5.811202635 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249321 0.000000 14883.082403 14889.331724 :RTO002: 2 7.325561 0.000000 1886.295058 1893.620619 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6682904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003589 :DIS : CHARGE DISTANCE ( 0.0010518 for atom 1 spin 1) 0.0007054 :BIG check (qbig,qrms,qtot) 0.351D-03 0.556D-03 0.705D-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 6.63129 DISTAN 0.0000968 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001380 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9990 Expected 0.0033 Next 0.0026 All 0.9986 :INFO : Bounds 0.946D-01 0.200D+00 0.382D+02 0.946D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.946D-01 0.262D-02 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.155D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.776D-04 |PRATT|= 0.107D-02 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719583 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.653 0.000 0.000 11.653 partial forces :FOR002: 2.ATOM 7.872 0.000 0.000 -7.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.545 -4.545 -4.545 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.727862328 6.727862328 6.727862328 partial forces :FGL002: 2.ATOM -4.544901077 -4.544901077 -4.544901077 partial forces ------- FeSi.scf0 -------- --------- :ITE487:487. 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 = 2.79584 *10**21 V / m**2 V20 TOT/SRF= 2.42127 0.10860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39792 0.00000 0.00000 -1.39792 0.00000 0.00000 0.00000 -1.39792 0.00000 0.00000 -1.39792 0.00000 0.00000 0.00000 2.79584 0.00000 0.00000 2.79584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08021 *10**21 V / m**2 V20 TOT/SRF= -2.66754 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54010 0.00000 0.00000 1.54010 0.00000 0.00000 0.00000 1.54010 0.00000 0.00000 1.54010 0.00000 0.00000 0.00000 -3.08021 0.00000 0.00000 -3.08021 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 114.576 0.000 0.000 114.576 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.087 0.000 0.000 -185.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605706E-03 :DEN : DENSITY INTEGRALS = -5375.620531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14053 0.96534 -0.82481 v5,v5c,v5x 0.14053 0.96534 -0.82481 ------- 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: -3.1593179 -3.1593179 -3.1593179 -3.1553269 -3.1448559 :EIG00006: -3.1448559 -3.1448559 -3.1411791 -3.1411791 -3.1398244 :EIG00011: -3.1398244 -3.1398244 -0.1815560 0.2045921 0.2045921 :EIG00016: 0.2045921 0.4031606 0.4031606 0.4031606 0.5098301 :EIG00021: 0.5098301 0.5098301 0.5374069 0.5571531 0.5571531 :EIG00026: 0.5736708 0.5736708 0.5736708 0.6174899 0.6174899 :EIG00031: 0.6174899 0.7213177 0.7213177 0.7213177 0.7316222 :EIG00036: 0.7316222 0.7857860 0.7857860 0.7857860 0.9737649 :EIG00041: 0.9737649 0.9737649 1.0152730 1.0152730 1.0599627 :EIG00046: 1.0599627 1.0599627 1.1730451 1.2531402 1.2531402 :EIG00051: 1.2531402 1.3936926 1.3936926 1.3936926 1.4905099 :EIG00056: 1.5382073 1.5426629 1.5426629 1.5426629 1.8747246 :EIG00061: 1.8747246 2.0495461 2.0495461 2.0495461 2.1078472 :EIG00066: 2.1495536 2.1495536 2.2018825 2.2018825 2.2018825 :EIG00071: 2.3174132 2.3174132 2.3174132 2.4747984 2.4747984 :EIG00076: 2.4747984 2.5106652 2.5106652 2.5434622 2.5434622 :EIG00081: 2.5434622 2.7228000 2.7228000 2.7228000 2.7763762 :EIG00086: 2.8886252 2.8886252 2.8886252 2.9033771 2.9310570 :EIG00091: 2.9310570 2.9310570 ******************************************************** :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 0.568964 0.599424 2.00000000 :BAN00027: 27 0.571569 0.624461 2.00000000 :BAN00028: 28 0.572457 0.625434 2.00000000 :BAN00029: 29 0.600704 0.683209 2.00000000 :BAN00030: 30 0.613702 0.684207 2.00000000 :BAN00031: 31 0.617490 0.688962 2.00000000 :BAN00032: 32 0.653724 0.721318 2.00000000 :BAN00033: 33 0.670763 0.721318 2.00000000 :BAN00034: 34 0.671334 0.730186 2.00000000 :BAN00035: 35 0.692394 0.737246 2.00000000 :BAN00036: 36 0.692731 0.740015 2.00000000 :BAN00037: 37 0.747387 0.786483 0.00000000 :BAN00038: 38 0.752488 0.787927 0.00000000 :BAN00039: 39 0.776942 0.883166 0.00000000 :BAN00040: 40 0.777490 0.973765 0.00000000 :BAN00041: 41 0.898995 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74001 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1736 0.0240 2.1532 4.2914 0.0000 1.4218 2.5915 2.1603 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2243 0.4661 0.3720 6.1735 0.6278 0.0239 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 2.661814 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9166 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9161 0.4308 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241614 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347164064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.922 0.000 0.000 -102.922 :1S 001: 1S -513.046720846 Ry :2S 001: 2S -58.979172921 Ry :2PP001: 2P* -50.680709020 Ry :2P 001: 2P -49.763340533 Ry :3S 001: 3S -5.640370356 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.215 0.000 0.000 177.215 :1S 002: 1S -130.049856463 Ry :2S 002: 2S -9.057634026 Ry :2PP002: 2P* -5.858693032 Ry :2P 002: 2P -5.811203447 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248857 0.000000 14883.082392 14889.331249 :RTO002: 2 7.325050 0.000000 1886.295063 1893.620113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6681051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8363903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004888 :DIS : CHARGE DISTANCE ( 0.0011312 for atom 1 spin 1) 0.0008100 :BIG check (qbig,qrms,qtot) 0.377D-03 0.616D-03 0.810D-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 6.63129 DISTAN 0.0001307 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001488 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.2222 Expected 0.0026 Next 0.0078 All 1.0854 :INFO : Bounds 0.872D-01 0.200D+00 0.128D+02 0.872D-01 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 1.222 PRED 0.003 NEXT 0.008 :INFO : DMIXM and Projections 0.872D-01 0.781D-02 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.197D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.929D-04 |PRATT|= 0.108D-02 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.654 0.000 0.000 11.654 partial forces :FOR002: 2.ATOM 7.872 0.000 0.000 -7.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.545 -4.545 -4.545 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.728439678 6.728439678 6.728439678 partial forces :FGL002: 2.ATOM -4.544901077 -4.544901077 -4.544901077 partial forces ------- FeSi.scf0 -------- --------- :ITE488:488. 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 = 2.79649 *10**21 V / m**2 V20 TOT/SRF= 2.42183 0.10861 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39824 0.00000 0.00000 -1.39824 0.00000 0.00000 0.00000 -1.39824 0.00000 0.00000 -1.39824 0.00000 0.00000 0.00000 2.79649 0.00000 0.00000 2.79649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08019 *10**21 V / m**2 V20 TOT/SRF= -2.66752 0.05505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 -3.08019 0.00000 0.00000 -3.08019 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 114.587 0.000 0.000 114.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.102 0.000 0.000 -185.102 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605653E-03 :DEN : DENSITY INTEGRALS = -5375.620710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14053 0.96534 -0.82481 v5,v5c,v5x 0.14053 0.96534 -0.82481 ------- 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: -3.1593149 -3.1593149 -3.1593149 -3.1553239 -3.1448504 :EIG00006: -3.1448504 -3.1448504 -3.1411735 -3.1411735 -3.1398189 :EIG00011: -3.1398189 -3.1398189 -0.1815571 0.2045910 0.2045910 :EIG00016: 0.2045910 0.4031611 0.4031611 0.4031611 0.5098310 :EIG00021: 0.5098310 0.5098310 0.5374090 0.5571549 0.5571549 :EIG00026: 0.5736744 0.5736744 0.5736744 0.6174926 0.6174926 :EIG00031: 0.6174926 0.7213212 0.7213212 0.7213212 0.7316272 :EIG00036: 0.7316272 0.7857890 0.7857890 0.7857890 0.9737650 :EIG00041: 0.9737650 0.9737650 1.0152741 1.0152741 1.0599644 :EIG00046: 1.0599644 1.0599644 1.1730453 1.2531413 1.2531413 :EIG00051: 1.2531413 1.3936917 1.3936917 1.3936917 1.4905090 :EIG00056: 1.5382073 1.5426622 1.5426622 1.5426622 1.8747239 :EIG00061: 1.8747239 2.0495450 2.0495450 2.0495450 2.1078466 :EIG00066: 2.1495524 2.1495524 2.2018809 2.2018809 2.2018809 :EIG00071: 2.3174127 2.3174127 2.3174127 2.4747982 2.4747982 :EIG00076: 2.4747982 2.5106637 2.5106637 2.5434622 2.5434622 :EIG00081: 2.5434622 2.7227999 2.7227999 2.7227999 2.7763757 :EIG00086: 2.8886256 2.8886256 2.8886256 2.9033764 2.9310562 :EIG00091: 2.9310562 2.9310562 ******************************************************** :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 0.568967 0.599427 2.00000000 :BAN00027: 27 0.571572 0.624464 2.00000000 :BAN00028: 28 0.572460 0.625437 2.00000000 :BAN00029: 29 0.600706 0.683214 2.00000000 :BAN00030: 30 0.613703 0.684211 2.00000000 :BAN00031: 31 0.617493 0.688966 2.00000000 :BAN00032: 32 0.653728 0.721321 2.00000000 :BAN00033: 33 0.670766 0.721321 2.00000000 :BAN00034: 34 0.671337 0.730190 2.00000000 :BAN00035: 35 0.692397 0.737250 2.00000000 :BAN00036: 36 0.692734 0.740018 2.00000000 :BAN00037: 37 0.747390 0.786485 0.00000000 :BAN00038: 38 0.752491 0.787930 0.00000000 :BAN00039: 39 0.776945 0.883168 0.00000000 :BAN00040: 40 0.777493 0.973765 0.00000000 :BAN00041: 41 0.898997 1.152167 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74002 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1736 0.0240 2.1532 4.2914 0.0000 1.4218 2.5915 2.1603 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2243 0.4661 0.3720 6.1735 0.6278 0.0239 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 2.661307 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9166 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9161 0.4308 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241574 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346961473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.933 0.000 0.000 -102.933 :1S 001: 1S -513.046717116 Ry :2S 001: 2S -58.979168570 Ry :2PP001: 2P* -50.680704761 Ry :2P 001: 2P -49.763336266 Ry :3S 001: 3S -5.640365546 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.227 0.000 0.000 177.227 :1S 002: 1S -130.049862829 Ry :2S 002: 2S -9.057639270 Ry :2PP002: 2P* -5.858698348 Ry :2P 002: 2P -5.811208758 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248853 0.000000 14883.082394 14889.331246 :RTO002: 2 7.325089 0.000000 1886.295069 1893.620159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6681577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004706 :DIS : CHARGE DISTANCE ( 0.0011043 for atom 1 spin 1) 0.0007874 :BIG check (qbig,qrms,qtot) 0.368D-03 0.600D-03 0.787D-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 6.63128 DISTAN 0.0001257 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001451 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9686 Expected 0.0078 Next 0.0096 All 0.9743 :INFO : Bounds 0.895D-01 0.200D+00 0.104D+02 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 0.969 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.895D-01 0.961D-02 :DIRP : |BROYD|= 0.431D-04 |PRATT|= 0.215D-03 ANGLE= 146.8 DEGREES :DIRB : |BROYD|= 0.990D-04 |PRATT|= 0.108D-02 ANGLE= 100.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.654 0.000 0.000 11.654 partial forces :FOR002: 2.ATOM 7.875 0.000 0.000 -7.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.547 -4.547 -4.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.728439678 6.728439678 6.728439678 partial forces :FGL002: 2.ATOM -4.546633127 -4.546633127 -4.546633127 partial forces ------- FeSi.scf0 -------- --------- :ITE489:489. 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 = 2.79589 *10**21 V / m**2 V20 TOT/SRF= 2.42132 0.10860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39795 0.00000 0.00000 -1.39795 0.00000 0.00000 0.00000 -1.39795 0.00000 0.00000 -1.39795 0.00000 0.00000 0.00000 2.79589 0.00000 0.00000 2.79589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.08017 *10**21 V / m**2 V20 TOT/SRF= -2.66750 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54008 0.00000 0.00000 1.54008 0.00000 0.00000 0.00000 1.54008 0.00000 0.00000 1.54008 0.00000 0.00000 0.00000 -3.08017 0.00000 0.00000 -3.08017 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 114.591 0.000 0.000 114.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.082 0.000 0.000 -185.082 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605643E-03 :DEN : DENSITY INTEGRALS = -5375.620939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14053 0.96534 -0.82481 v5,v5c,v5x 0.14053 0.96534 -0.82481 ------- 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: -3.1593153 -3.1593153 -3.1593153 -3.1553243 -3.1448533 :EIG00006: -3.1448533 -3.1448533 -3.1411764 -3.1411764 -3.1398218 :EIG00011: -3.1398218 -3.1398218 -0.1815560 0.2045922 0.2045922 :EIG00016: 0.2045922 0.4031610 0.4031610 0.4031610 0.5098312 :EIG00021: 0.5098312 0.5098312 0.5374083 0.5571543 0.5571543 :EIG00026: 0.5736723 0.5736723 0.5736723 0.6174911 0.6174911 :EIG00031: 0.6174911 0.7213195 0.7213195 0.7213195 0.7316243 :EIG00036: 0.7316243 0.7857880 0.7857880 0.7857880 0.9737660 :EIG00041: 0.9737660 0.9737660 1.0152741 1.0152741 1.0599637 :EIG00046: 1.0599637 1.0599637 1.1730455 1.2531406 1.2531406 :EIG00051: 1.2531406 1.3936927 1.3936927 1.3936927 1.4905103 :EIG00056: 1.5382074 1.5426632 1.5426632 1.5426632 1.8747247 :EIG00061: 1.8747247 2.0495463 2.0495463 2.0495463 2.1078475 :EIG00066: 2.1495536 2.1495536 2.2018826 2.2018826 2.2018826 :EIG00071: 2.3174132 2.3174132 2.3174132 2.4747985 2.4747985 :EIG00076: 2.4747985 2.5106651 2.5106651 2.5434623 2.5434623 :EIG00081: 2.5434623 2.7228002 2.7228002 2.7228002 2.7763761 :EIG00086: 2.8886257 2.8886257 2.8886257 2.9033773 2.9310573 :EIG00091: 2.9310573 2.9310573 ******************************************************** :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 0.568965 0.599425 2.00000000 :BAN00027: 27 0.571571 0.624463 2.00000000 :BAN00028: 28 0.572459 0.625436 2.00000000 :BAN00029: 29 0.600705 0.683211 2.00000000 :BAN00030: 30 0.613703 0.684209 2.00000000 :BAN00031: 31 0.617491 0.688964 2.00000000 :BAN00032: 32 0.653726 0.721320 2.00000000 :BAN00033: 33 0.670765 0.721320 2.00000000 :BAN00034: 34 0.671336 0.730188 2.00000000 :BAN00035: 35 0.692396 0.737248 2.00000000 :BAN00036: 36 0.692733 0.740017 2.00000000 :BAN00037: 37 0.747389 0.786484 0.00000000 :BAN00038: 38 0.752490 0.787929 0.00000000 :BAN00039: 39 0.776944 0.883168 0.00000000 :BAN00040: 40 0.777492 0.973766 0.00000000 :BAN00041: 41 0.898997 1.152168 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74002 :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 = 0.81471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1736 0.0240 2.1532 4.2914 0.0000 1.4218 2.5915 2.1603 0.0000 0.0000 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 -3.1475 0.0001 -3.1456 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2243 0.4661 0.3720 6.1735 0.6278 0.0239 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 2.661786 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9166 0.1576 0.0137 0.3397 0.5769 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1511 0.0005 -3.1503 0.0004 -3.1492 0.0002 -3.1486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2187 0.9161 0.4308 0.1572 0.5673 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.241607 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347048530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.935 0.000 0.000 -102.935 :1S 001: 1S -513.046712770 Ry :2S 001: 2S -58.979166811 Ry :2PP001: 2P* -50.680702627 Ry :2P 001: 2P -49.763334166 Ry :3S 001: 3S -5.640367605 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.211 0.000 0.000 177.211 :1S 002: 1S -130.049855670 Ry :2S 002: 2S -9.057634049 Ry :2PP002: 2P* -5.858692991 Ry :2P 002: 2P -5.811203408 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248862 0.000000 14883.082314 14889.331176 :RTO002: 2 7.325060 0.000000 1886.295053 1893.620114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6681305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8363947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004834 :DIS : CHARGE DISTANCE ( 0.0011188 for atom 1 spin 1) 0.0008011 :BIG check (qbig,qrms,qtot) 0.373D-03 0.609D-03 0.801D-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 6.63128 DISTAN 0.0001302 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0001469 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0244 Expected 0.0096 Next 0.1543 All 1.0138 :INFO : Bounds 0.882D-01 0.200D+00 0.648D+00 0.882D-01 :DIRM : MEMORY 8/8 RESCALE 4.972 RED 1.024 PRED 0.010 NEXT 0.154 :INFO : DMIXM and Projections 0.882D-01 0.154D+00 :DIRP : |BROYD|= 0.798D-03 |PRATT|= 0.250D-03 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.109D-02 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722501 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 7.871 0.000 0.000 -7.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.730 6.730 6.730 partial forces :FCA002: 2.ATOM -4.544 -4.544 -4.544 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 -4.544323726 -4.544323726 -4.544323726 partial forces ------- FeSi.scf0 -------- --------- :ITE490:490. 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 = 0.64196E+00 :EFG001: EFG = 2.79401 *10**21 V / m**2 V20 TOT/SRF= 2.41968 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39701 0.00000 0.00000 -1.39701 0.00000 0.00000 0.00000 -1.39701 0.00000 0.00000 -1.39701 0.00000 0.00000 0.00000 2.79401 0.00000 0.00000 2.79401 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 = 0.38482E+00 :EFG002: EFG = -3.08035 *10**21 V / m**2 V20 TOT/SRF= -2.66766 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54018 0.00000 0.00000 1.54018 0.00000 0.00000 0.00000 1.54018 0.00000 0.00000 1.54018 0.00000 0.00000 0.00000 -3.08035 0.00000 0.00000 -3.08035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 113.900 0.000 0.000 113.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.596 0.000 0.000 -185.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604842E-03 :DEN : DENSITY INTEGRALS = -5375.634647 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82479 v5,v5c,v5x 0.14052 0.96531 -0.82479 ------- 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: -3.1591468 -3.1591468 -3.1591468 -3.1551553 -3.1446735 :EIG00006: -3.1446735 -3.1446735 -3.1409962 -3.1409962 -3.1396414 :EIG00011: -3.1396414 -3.1396414 -0.1815772 0.2045783 0.2045783 :EIG00016: 0.2045783 0.4031814 0.4031814 0.4031814 0.5098827 :EIG00021: 0.5098827 0.5098827 0.5375013 0.5572286 0.5572286 :EIG00026: 0.5737824 0.5737824 0.5737824 0.6175726 0.6175726 :EIG00031: 0.6175726 0.7214471 0.7214471 0.7214471 0.7317756 :EIG00036: 0.7317756 0.7859175 0.7859175 0.7859175 0.9738088 :EIG00041: 0.9738088 0.9738088 1.0153330 1.0153330 1.0600256 :EIG00046: 1.0600256 1.0600256 1.1730681 1.2531769 1.2531769 :EIG00051: 1.2531769 1.3936766 1.3936766 1.3936766 1.4905085 :EIG00056: 1.5382104 1.5426624 1.5426624 1.5426624 1.8747125 :EIG00061: 1.8747125 2.0495328 2.0495328 2.0495328 2.1078415 :EIG00066: 2.1495309 2.1495309 2.2018556 2.2018556 2.2018556 :EIG00071: 2.3174073 2.3174073 2.3174073 2.4747948 2.4747948 :EIG00076: 2.4747948 2.5106384 2.5106384 2.5434678 2.5434678 :EIG00081: 2.5434678 2.7228077 2.7228077 2.7228077 2.7763626 :EIG00086: 2.8886429 2.8886429 2.8886429 2.9033736 2.9310488 :EIG00091: 2.9310488 2.9310488 ******************************************************** :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 0.569069 0.599512 2.00000000 :BAN00027: 27 0.571673 0.624578 2.00000000 :BAN00028: 28 0.572561 0.625550 2.00000000 :BAN00029: 29 0.600796 0.683344 2.00000000 :BAN00030: 30 0.613766 0.684343 2.00000000 :BAN00031: 31 0.617573 0.689096 2.00000000 :BAN00032: 32 0.653848 0.721447 2.00000000 :BAN00033: 33 0.670880 0.721447 2.00000000 :BAN00034: 34 0.671452 0.730339 2.00000000 :BAN00035: 35 0.692526 0.737384 2.00000000 :BAN00036: 36 0.692864 0.740149 2.00000000 :BAN00037: 37 0.747533 0.786599 0.00000000 :BAN00038: 38 0.752625 0.788042 0.00000000 :BAN00039: 39 0.777080 0.883253 0.00000000 :BAN00040: 40 0.777628 0.973809 0.00000000 :BAN00041: 41 0.899098 1.152152 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4216 2.5912 2.1599 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3720 6.1726 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.660528 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4309 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.240847 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.339431702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.495 0.000 0.000 -102.495 :1S 001: 1S -513.046487889 Ry :2S 001: 2S -58.978926919 Ry :2PP001: 2P* -50.680463251 Ry :2P 001: 2P -49.763094765 Ry :3S 001: 3S -5.640183667 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.654 0.000 0.000 177.654 :1S 002: 1S -130.050020088 Ry :2S 002: 2S -9.057732355 Ry :2PP002: 2P* -5.858796069 Ry :2P 002: 2P -5.811306269 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248974 0.000000 14883.080901 14889.329875 :RTO002: 2 7.326035 0.000000 1886.295512 1893.621547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6700027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0001078 for atom 1 spin 1) 0.0000944 :BIG check (qbig,qrms,qtot) 0.359D-04 0.674D-04 0.944D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63098 DISTAN 0.0000489 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000242 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.2900 Expected 0.1543 Next 0.7412 All 0.1796 :INFO : Bounds 0.176D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.548 RED 0.290 PRED 0.154 NEXT 0.741 :INFO : DMIXM and Projections 0.135D+00 0.741D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.131D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.297D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.405 0.000 0.000 11.405 partial forces :FOR002: 2.ATOM 7.942 0.000 0.000 -7.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.585 6.585 6.585 partial forces :FCA002: 2.ATOM -4.585 -4.585 -4.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.584679469 6.584679469 6.584679469 partial forces :FGL002: 2.ATOM -4.585315593 -4.585315593 -4.585315593 partial forces ------- FeSi.scf0 -------- --------- :ITE491:491. 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 = 0.64196E+00 :EFG001: EFG = 2.79532 *10**21 V / m**2 V20 TOT/SRF= 2.42082 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39766 0.00000 0.00000 -1.39766 0.00000 0.00000 0.00000 -1.39766 0.00000 0.00000 -1.39766 0.00000 0.00000 0.00000 2.79532 0.00000 0.00000 2.79532 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 = 0.38482E+00 :EFG002: EFG = -3.08035 *10**21 V / m**2 V20 TOT/SRF= -2.66766 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54017 0.00000 0.00000 1.54017 0.00000 0.00000 0.00000 1.54017 0.00000 0.00000 1.54017 0.00000 0.00000 0.00000 -3.08035 0.00000 0.00000 -3.08035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 113.965 0.000 0.000 113.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.540 0.000 0.000 -185.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605266E-03 :DEN : DENSITY INTEGRALS = -5375.634809 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82479 v5,v5c,v5x 0.14052 0.96531 -0.82479 ------- 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: -3.1591476 -3.1591476 -3.1591476 -3.1551562 -3.1446709 :EIG00006: -3.1446709 -3.1446709 -3.1409935 -3.1409935 -3.1396388 :EIG00011: -3.1396388 -3.1396388 -0.1815768 0.2045788 0.2045788 :EIG00016: 0.2045788 0.4031814 0.4031814 0.4031814 0.5098834 :EIG00021: 0.5098834 0.5098834 0.5375015 0.5572292 0.5572292 :EIG00026: 0.5737839 0.5737839 0.5737839 0.6175744 0.6175744 :EIG00031: 0.6175744 0.7214482 0.7214482 0.7214482 0.7317781 :EIG00036: 0.7317781 0.7859182 0.7859182 0.7859182 0.9738094 :EIG00041: 0.9738094 0.9738094 1.0153338 1.0153338 1.0600271 :EIG00046: 1.0600271 1.0600271 1.1730683 1.2531771 1.2531771 :EIG00051: 1.2531771 1.3936768 1.3936768 1.3936768 1.4905084 :EIG00056: 1.5382111 1.5426634 1.5426634 1.5426634 1.8747130 :EIG00061: 1.8747130 2.0495333 2.0495333 2.0495333 2.1078427 :EIG00066: 2.1495310 2.1495310 2.2018557 2.2018557 2.2018557 :EIG00071: 2.3174076 2.3174076 2.3174076 2.4747951 2.4747951 :EIG00076: 2.4747951 2.5106386 2.5106386 2.5434680 2.5434680 :EIG00081: 2.5434680 2.7228081 2.7228081 2.7228081 2.7763630 :EIG00086: 2.8886436 2.8886436 2.8886437 2.9033738 2.9310496 :EIG00091: 2.9310496 2.9310496 ******************************************************** :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 0.569071 0.599513 2.00000000 :BAN00027: 27 0.571674 0.624578 2.00000000 :BAN00028: 28 0.572563 0.625551 2.00000000 :BAN00029: 29 0.600797 0.683346 2.00000000 :BAN00030: 30 0.613767 0.684345 2.00000000 :BAN00031: 31 0.617574 0.689098 2.00000000 :BAN00032: 32 0.653849 0.721448 2.00000000 :BAN00033: 33 0.670882 0.721448 2.00000000 :BAN00034: 34 0.671454 0.730341 2.00000000 :BAN00035: 35 0.692527 0.737385 2.00000000 :BAN00036: 36 0.692865 0.740149 2.00000000 :BAN00037: 37 0.747534 0.786599 0.00000000 :BAN00038: 38 0.752626 0.788042 0.00000000 :BAN00039: 39 0.777082 0.883254 0.00000000 :BAN00040: 40 0.777629 0.973809 0.00000000 :BAN00041: 41 0.899100 1.152152 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4216 2.5911 2.1599 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3720 6.1726 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.659783 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4309 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.240858 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.339351568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.510 0.000 0.000 -102.510 :1S 001: 1S -513.046496688 Ry :2S 001: 2S -58.978930220 Ry :2PP001: 2P* -50.680467339 Ry :2P 001: 2P -49.763098783 Ry :3S 001: 3S -5.640182147 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.598 0.000 0.000 177.598 :1S 002: 1S -130.050005492 Ry :2S 002: 2S -9.057728263 Ry :2PP002: 2P* -5.858791217 Ry :2P 002: 2P -5.811301449 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248975 0.000000 14883.081032 14889.330007 :RTO002: 2 7.326039 0.000000 1886.295438 1893.621478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6700141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000711 :DIS : CHARGE DISTANCE ( 0.0000979 for atom 1 spin 1) 0.0000845 :BIG check (qbig,qrms,qtot) 0.326D-04 0.605D-04 0.845D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63106 DISTAN 0.0000421 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000213 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.8700 Expected 0.7412 Next 0.2130 All 0.8763 :INFO : Bounds 0.154D+00 0.200D+00 0.469D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 0.870 PRED 0.741 NEXT 0.213 :INFO : DMIXM and Projections 0.154D+00 0.213D+00 :DIRP : |BROYD|= 0.588D-03 |PRATT|= 0.120D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.293D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.455 0.000 0.000 11.455 partial forces :FOR002: 2.ATOM 7.942 0.000 0.000 -7.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.614 6.614 6.614 partial forces :FCA002: 2.ATOM -4.585 -4.585 -4.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.613546981 6.613546981 6.613546981 partial forces :FGL002: 2.ATOM -4.585315593 -4.585315593 -4.585315593 partial forces ------- FeSi.scf0 -------- --------- :ITE492:492. 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 = 0.64196E+00 :EFG001: EFG = 2.80116 *10**21 V / m**2 V20 TOT/SRF= 2.42588 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40058 0.00000 0.00000 -1.40058 0.00000 0.00000 0.00000 -1.40058 0.00000 0.00000 -1.40058 0.00000 0.00000 0.00000 2.80116 0.00000 0.00000 2.80116 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 = 0.38482E+00 :EFG002: EFG = -3.08027 *10**21 V / m**2 V20 TOT/SRF= -2.66759 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54013 0.00000 0.00000 1.54013 0.00000 0.00000 0.00000 1.54013 0.00000 0.00000 1.54013 0.00000 0.00000 0.00000 -3.08027 0.00000 0.00000 -3.08027 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 114.233 0.000 0.000 114.233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.286 0.000 0.000 -185.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607216E-03 :DEN : DENSITY INTEGRALS = -5375.635431 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591522 -3.1591522 -3.1591522 -3.1551609 -3.1446596 :EIG00006: -3.1446596 -3.1446596 -3.1409822 -3.1409822 -3.1396276 :EIG00011: -3.1396276 -3.1396276 -0.1815752 0.2045807 0.2045807 :EIG00016: 0.2045807 0.4031812 0.4031812 0.4031812 0.5098862 :EIG00021: 0.5098862 0.5098862 0.5375017 0.5572312 0.5572312 :EIG00026: 0.5737901 0.5737901 0.5737901 0.6175825 0.6175825 :EIG00031: 0.6175825 0.7214526 0.7214526 0.7214526 0.7317892 :EIG00036: 0.7317892 0.7859207 0.7859207 0.7859207 0.9738121 :EIG00041: 0.9738121 0.9738121 1.0153371 1.0153371 1.0600337 :EIG00046: 1.0600337 1.0600337 1.1730688 1.2531773 1.2531773 :EIG00051: 1.2531773 1.3936779 1.3936779 1.3936779 1.4905078 :EIG00056: 1.5382143 1.5426677 1.5426677 1.5426677 1.8747151 :EIG00061: 1.8747151 2.0495357 2.0495357 2.0495357 2.1078481 :EIG00066: 2.1495319 2.1495319 2.2018565 2.2018565 2.2018565 :EIG00071: 2.3174091 2.3174091 2.3174091 2.4747963 2.4747963 :EIG00076: 2.4747963 2.5106394 2.5106394 2.5434690 2.5434690 :EIG00081: 2.5434690 2.7228097 2.7228097 2.7228098 2.7763649 :EIG00086: 2.8886469 2.8886469 2.8886469 2.9033742 2.9310532 :EIG00091: 2.9310532 2.9310532 ******************************************************** :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 0.569076 0.599519 2.00000000 :BAN00027: 27 0.571680 0.624582 2.00000000 :BAN00028: 28 0.572568 0.625554 2.00000000 :BAN00029: 29 0.600804 0.683356 2.00000000 :BAN00030: 30 0.613772 0.684356 2.00000000 :BAN00031: 31 0.617583 0.689105 2.00000000 :BAN00032: 32 0.653853 0.721453 2.00000000 :BAN00033: 33 0.670887 0.721453 2.00000000 :BAN00034: 34 0.671459 0.730352 2.00000000 :BAN00035: 35 0.692530 0.737392 2.00000000 :BAN00036: 36 0.692871 0.740152 2.00000000 :BAN00037: 37 0.747538 0.786602 0.00000000 :BAN00038: 38 0.752631 0.788045 0.00000000 :BAN00039: 39 0.777088 0.883258 0.00000000 :BAN00040: 40 0.777635 0.973812 0.00000000 :BAN00041: 41 0.899105 1.152155 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4216 2.5911 2.1600 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2244 0.4662 0.3720 6.1726 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.656338 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4309 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.240911 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.339024288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1496567467 = 26.2710981077 sum_i Sigma_oo(i)*n(i)/2= 81.6226221108 *n/2= 81.7444563724 :EORB -1.0568516895 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.562 0.000 0.000 -102.562 :1S 001: 1S -513.046539460 Ry :2S 001: 2S -58.978947852 Ry :2PP001: 2P* -50.680488596 Ry :2P 001: 2P -49.763119715 Ry :3S 001: 3S -5.640176060 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.344 0.000 0.000 177.344 :1S 002: 1S -130.049938296 Ry :2S 002: 2S -9.057708708 Ry :2PP002: 2P* -5.858768209 Ry :2P 002: 2P -5.811278587 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248980 0.000000 14883.081658 14889.330638 :RTO002: 2 7.326053 0.000000 1886.295107 1893.621160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6700596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0000628 for atom 1 spin 1) 0.0000495 :BIG check (qbig,qrms,qtot) 0.209D-04 0.362D-04 0.495D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63143 DISTAN 0.0000208 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.4993 Expected 0.2130 Next 0.2985 All 0.5025 :INFO : Bounds 0.306D+00 0.200D+00 0.335D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 0.499 PRED 0.213 NEXT 0.299 :INFO : DMIXM and Projections 0.200D+00 0.299D+00 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.722D-04 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.189D-03 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.671 0.000 0.000 11.671 partial forces :FOR002: 2.ATOM 7.942 0.000 0.000 -7.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.738 6.738 6.738 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 6.738254632 6.738254632 6.738254632 partial forces :FGL002: 2.ATOM -4.585315593 -4.585315593 -4.585315593 partial forces ------- FeSi.scf0 -------- --------- :ITE493:493. 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 = 0.64196E+00 :EFG001: EFG = 2.80121 *10**21 V / m**2 V20 TOT/SRF= 2.42592 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40061 0.00000 0.00000 -1.40061 0.00000 0.00000 0.00000 -1.40061 0.00000 0.00000 -1.40061 0.00000 0.00000 0.00000 2.80121 0.00000 0.00000 2.80121 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 = 0.38482E+00 :EFG002: EFG = -3.08019 *10**21 V / m**2 V20 TOT/SRF= -2.66752 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 1.54009 0.00000 0.00000 1.54009 0.00000 0.00000 0.00000 -3.08019 0.00000 0.00000 -3.08019 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 114.206 0.000 0.000 114.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.277 0.000 0.000 -185.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607309E-03 :DEN : DENSITY INTEGRALS = -5375.635412 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591526 -3.1591526 -3.1591526 -3.1551613 -3.1446589 :EIG00006: -3.1446589 -3.1446589 -3.1409815 -3.1409815 -3.1396270 :EIG00011: -3.1396270 -3.1396270 -0.1815753 0.2045807 0.2045807 :EIG00016: 0.2045807 0.4031810 0.4031810 0.4031810 0.5098862 :EIG00021: 0.5098862 0.5098862 0.5375015 0.5572313 0.5572313 :EIG00026: 0.5737902 0.5737902 0.5737902 0.6175828 0.6175828 :EIG00031: 0.6175828 0.7214527 0.7214527 0.7214527 0.7317897 :EIG00036: 0.7317897 0.7859208 0.7859208 0.7859208 0.9738121 :EIG00041: 0.9738121 0.9738121 1.0153372 1.0153372 1.0600339 :EIG00046: 1.0600339 1.0600339 1.1730686 1.2531772 1.2531772 :EIG00051: 1.2531772 1.3936779 1.3936779 1.3936779 1.4905076 :EIG00056: 1.5382141 1.5426678 1.5426678 1.5426678 1.8747151 :EIG00061: 1.8747151 2.0495357 2.0495357 2.0495357 2.1078479 :EIG00066: 2.1495319 2.1495319 2.2018565 2.2018565 2.2018565 :EIG00071: 2.3174089 2.3174089 2.3174089 2.4747961 2.4747961 :EIG00076: 2.4747961 2.5106394 2.5106394 2.5434688 2.5434688 :EIG00081: 2.5434688 2.7228097 2.7228097 2.7228097 2.7763645 :EIG00086: 2.8886467 2.8886467 2.8886467 2.9033742 2.9310532 :EIG00091: 2.9310532 2.9310532 ******************************************************** :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 0.569076 0.599519 2.00000000 :BAN00027: 27 0.571680 0.624582 2.00000000 :BAN00028: 28 0.572568 0.625554 2.00000000 :BAN00029: 29 0.600804 0.683356 2.00000000 :BAN00030: 30 0.613772 0.684356 2.00000000 :BAN00031: 31 0.617583 0.689106 2.00000000 :BAN00032: 32 0.653853 0.721453 2.00000000 :BAN00033: 33 0.670887 0.721453 2.00000000 :BAN00034: 34 0.671459 0.730353 2.00000000 :BAN00035: 35 0.692530 0.737392 2.00000000 :BAN00036: 36 0.692871 0.740152 2.00000000 :BAN00037: 37 0.747538 0.786602 0.00000000 :BAN00038: 38 0.752631 0.788045 0.00000000 :BAN00039: 39 0.777088 0.883258 0.00000000 :BAN00040: 40 0.777635 0.973812 0.00000000 :BAN00041: 41 0.899106 1.152155 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1728 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.608233 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241830 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.338252462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.542 0.000 0.000 -102.542 :1S 001: 1S -513.046542596 Ry :2S 001: 2S -58.978950138 Ry :2PP001: 2P* -50.680491031 Ry :2P 001: 2P -49.763122136 Ry :3S 001: 3S -5.640175762 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.335 0.000 0.000 177.335 :1S 002: 1S -130.049935612 Ry :2S 002: 2S -9.057707238 Ry :2PP002: 2P* -5.858766648 Ry :2P 002: 2P -5.811277031 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249019 0.000000 14883.081704 14889.330723 :RTO002: 2 7.326220 0.000000 1886.295101 1893.621321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6695093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0002672 for atom 1 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.891D-04 0.137D-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 6.63145 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000442 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 3.2863 Expected 0.2985 Next 0.0840 All 3.8991 :INFO : Bounds 0.100D+00 0.200D+00 0.119D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.909 RED 3.286 PRED 0.299 NEXT 0.084 :INFO : DMIXM and Projections 0.100D+00 0.840D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.767D-04 ANGLE= 110.3 DEGREES :DIRB : |BROYD|= 0.777D-04 |PRATT|= 0.368D-03 ANGLE= 106.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.664 0.000 0.000 11.664 partial forces :FOR002: 2.ATOM 7.942 0.000 0.000 -7.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.734 6.734 6.734 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 6.734213180 6.734213180 6.734213180 partial forces :FGL002: 2.ATOM -4.585315593 -4.585315593 -4.585315593 partial forces ------- FeSi.scf0 -------- --------- :ITE494:494. 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 = 0.64196E+00 :EFG001: EFG = 2.80128 *10**21 V / m**2 V20 TOT/SRF= 2.42598 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40064 0.00000 0.00000 -1.40064 0.00000 0.00000 0.00000 -1.40064 0.00000 0.00000 -1.40064 0.00000 0.00000 0.00000 2.80128 0.00000 0.00000 2.80128 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 = 0.38482E+00 :EFG002: EFG = -3.08024 *10**21 V / m**2 V20 TOT/SRF= -2.66757 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54012 0.00000 0.00000 1.54012 0.00000 0.00000 0.00000 1.54012 0.00000 0.00000 1.54012 0.00000 0.00000 0.00000 -3.08024 0.00000 0.00000 -3.08024 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 114.226 0.000 0.000 114.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.279 0.000 0.000 -185.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607277E-03 :DEN : DENSITY INTEGRALS = -5375.635245 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591546 -3.1591546 -3.1591546 -3.1551633 -3.1446613 :EIG00006: -3.1446613 -3.1446613 -3.1409839 -3.1409839 -3.1396294 :EIG00011: -3.1396294 -3.1396294 -0.1815750 0.2045808 0.2045808 :EIG00016: 0.2045808 0.4031809 0.4031809 0.4031809 0.5098855 :EIG00021: 0.5098855 0.5098855 0.5375005 0.5572303 0.5572303 :EIG00026: 0.5737889 0.5737889 0.5737889 0.6175817 0.6175817 :EIG00031: 0.6175817 0.7214511 0.7214511 0.7214511 0.7317878 :EIG00036: 0.7317878 0.7859192 0.7859192 0.7859192 0.9738115 :EIG00041: 0.9738115 0.9738115 1.0153364 1.0153364 1.0600331 :EIG00046: 1.0600331 1.0600331 1.1730685 1.2531769 1.2531769 :EIG00051: 1.2531769 1.3936781 1.3936781 1.3936781 1.4905077 :EIG00056: 1.5382142 1.5426678 1.5426678 1.5426678 1.8747152 :EIG00061: 1.8747152 2.0495358 2.0495358 2.0495358 2.1078480 :EIG00066: 2.1495322 2.1495322 2.2018568 2.2018568 2.2018568 :EIG00071: 2.3174091 2.3174091 2.3174091 2.4747963 2.4747963 :EIG00076: 2.4747963 2.5106397 2.5106397 2.5434689 2.5434689 :EIG00081: 2.5434689 2.7228097 2.7228097 2.7228097 2.7763649 :EIG00086: 2.8886466 2.8886466 2.8886466 2.9033742 2.9310533 :EIG00091: 2.9310533 2.9310533 ******************************************************** :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 0.569075 0.599518 2.00000000 :BAN00027: 27 0.571679 0.624581 2.00000000 :BAN00028: 28 0.572567 0.625552 2.00000000 :BAN00029: 29 0.600803 0.683355 2.00000000 :BAN00030: 30 0.613772 0.684354 2.00000000 :BAN00031: 31 0.617582 0.689104 2.00000000 :BAN00032: 32 0.653852 0.721451 2.00000000 :BAN00033: 33 0.670886 0.721451 2.00000000 :BAN00034: 34 0.671458 0.730351 2.00000000 :BAN00035: 35 0.692528 0.737390 2.00000000 :BAN00036: 36 0.692869 0.740151 2.00000000 :BAN00037: 37 0.747537 0.786601 0.00000000 :BAN00038: 38 0.752629 0.788044 0.00000000 :BAN00039: 39 0.777086 0.883257 0.00000000 :BAN00040: 40 0.777634 0.973811 0.00000000 :BAN00041: 41 0.899104 1.152155 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1728 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.608300 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5770 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241835 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.338349367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.556 0.000 0.000 -102.556 :1S 001: 1S -513.046543934 Ry :2S 001: 2S -58.978951852 Ry :2PP001: 2P* -50.680492689 Ry :2P 001: 2P -49.763123800 Ry :3S 001: 3S -5.640178131 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.337 0.000 0.000 177.337 :1S 002: 1S -130.049935467 Ry :2S 002: 2S -9.057706993 Ry :2PP002: 2P* -5.858766414 Ry :2P 002: 2P -5.811276796 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249017 0.000000 14883.081697 14889.330714 :RTO002: 2 7.326209 0.000000 1886.295100 1893.621309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6694842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0002819 for atom 1 spin 1) 0.0001751 :BIG check (qbig,qrms,qtot) 0.940D-04 0.145D-03 0.175D-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 6.63145 DISTAN 0.0000457 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000456 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0245 Expected 0.0840 Next 0.0112 All 1.0308 :INFO : Bounds 0.970D-01 0.200D+00 0.891D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 1.025 PRED 0.084 NEXT 0.011 :INFO : DMIXM and Projections 0.970D-01 0.112D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.747D-04 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.305D-03 |PRATT|= 0.368D-03 ANGLE= 77.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6927051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.670 0.000 0.000 11.670 partial forces :FOR002: 2.ATOM 7.942 0.000 0.000 -7.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.738 6.738 6.738 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 6.737677282 6.737677282 6.737677282 partial forces :FGL002: 2.ATOM -4.585315593 -4.585315593 -4.585315593 partial forces ------- FeSi.scf0 -------- --------- :ITE495:495. 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 = 0.64196E+00 :EFG001: EFG = 2.80083 *10**21 V / m**2 V20 TOT/SRF= 2.42559 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40041 0.00000 0.00000 -1.40041 0.00000 0.00000 0.00000 -1.40041 0.00000 0.00000 -1.40041 0.00000 0.00000 0.00000 2.80083 0.00000 0.00000 2.80083 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 = 0.38482E+00 :EFG002: EFG = -3.07997 *10**21 V / m**2 V20 TOT/SRF= -2.66733 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53999 0.00000 0.00000 1.53999 0.00000 0.00000 0.00000 1.53999 0.00000 0.00000 1.53999 0.00000 0.00000 0.00000 -3.07997 0.00000 0.00000 -3.07997 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 114.159 0.000 0.000 114.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.261 0.000 0.000 -185.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607404E-03 :DEN : DENSITY INTEGRALS = -5375.635587 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591501 -3.1591501 -3.1591501 -3.1551588 -3.1446562 :EIG00006: -3.1446562 -3.1446562 -3.1409788 -3.1409788 -3.1396242 :EIG00011: -3.1396242 -3.1396242 -0.1815757 0.2045806 0.2045806 :EIG00016: 0.2045806 0.4031809 0.4031809 0.4031809 0.5098872 :EIG00021: 0.5098872 0.5098872 0.5375024 0.5572324 0.5572324 :EIG00026: 0.5737914 0.5737914 0.5737914 0.6175838 0.6175838 :EIG00031: 0.6175838 0.7214545 0.7214545 0.7214545 0.7317919 :EIG00036: 0.7317919 0.7859228 0.7859228 0.7859228 0.9738129 :EIG00041: 0.9738129 0.9738129 1.0153381 1.0153381 1.0600347 :EIG00046: 1.0600347 1.0600347 1.1730682 1.2531770 1.2531770 :EIG00051: 1.2531770 1.3936776 1.3936776 1.3936776 1.4905076 :EIG00056: 1.5382135 1.5426677 1.5426678 1.5426678 1.8747148 :EIG00061: 1.8747148 2.0495355 2.0495355 2.0495355 2.1078477 :EIG00066: 2.1495317 2.1495317 2.2018563 2.2018563 2.2018563 :EIG00071: 2.3174083 2.3174083 2.3174083 2.4747955 2.4747955 :EIG00076: 2.4747955 2.5106391 2.5106391 2.5434684 2.5434684 :EIG00081: 2.5434684 2.7228095 2.7228095 2.7228095 2.7763634 :EIG00086: 2.8886466 2.8886466 2.8886466 2.9033741 2.9310531 :EIG00091: 2.9310531 2.9310531 ******************************************************** :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 0.569077 0.599520 2.00000000 :BAN00027: 27 0.571681 0.624584 2.00000000 :BAN00028: 28 0.572569 0.625555 2.00000000 :BAN00029: 29 0.600805 0.683358 2.00000000 :BAN00030: 30 0.613773 0.684358 2.00000000 :BAN00031: 31 0.617584 0.689107 2.00000000 :BAN00032: 32 0.653855 0.721454 2.00000000 :BAN00033: 33 0.670889 0.721454 2.00000000 :BAN00034: 34 0.671461 0.730355 2.00000000 :BAN00035: 35 0.692532 0.737394 2.00000000 :BAN00036: 36 0.692873 0.740154 2.00000000 :BAN00037: 37 0.747541 0.786604 0.00000000 :BAN00038: 38 0.752633 0.788046 0.00000000 :BAN00039: 39 0.777090 0.883260 0.00000000 :BAN00040: 40 0.777637 0.973813 0.00000000 :BAN00041: 41 0.899107 1.152155 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74015 :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 = 0.81485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991917 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1727 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.608180 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241835 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.338145679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.511 0.000 0.000 -102.511 :1S 001: 1S -513.046543382 Ry :2S 001: 2S -58.978950843 Ry :2PP001: 2P* -50.680491810 Ry :2P 001: 2P -49.763122908 Ry :3S 001: 3S -5.640173047 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.320 0.000 0.000 177.320 :1S 002: 1S -130.049932414 Ry :2S 002: 2S -9.057705612 Ry :2PP002: 2P* -5.858764897 Ry :2P 002: 2P -5.811275287 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249022 0.000000 14883.081759 14889.330781 :RTO002: 2 7.326228 0.000000 1886.295100 1893.621328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6695408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6927053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000584 :DIS : CHARGE DISTANCE ( 0.0002482 for atom 1 spin 1) 0.0001533 :BIG check (qbig,qrms,qtot) 0.827D-04 0.127D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63147 DISTAN 0.0000428 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000425 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9354 Expected 0.0112 Next 0.0612 All 0.9339 :INFO : Bounds 0.104D+00 0.200D+00 0.163D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.935 PRED 0.011 NEXT 0.061 :INFO : DMIXM and Projections 0.104D+00 0.612D-01 :DIRP : |BROYD|= 0.666D-04 |PRATT|= 0.740D-04 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.368D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723129 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.648 0.000 0.000 11.648 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 6.725 6.725 6.725 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 6.724975577 6.724975577 6.724975577 partial forces :FGL002: 2.ATOM -4.584738243 -4.584738243 -4.584738243 partial forces ------- FeSi.scf0 -------- --------- :ITE496:496. 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 = 0.64196E+00 :EFG001: EFG = 2.80032 *10**21 V / m**2 V20 TOT/SRF= 2.42515 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40016 0.00000 0.00000 -1.40016 0.00000 0.00000 0.00000 -1.40016 0.00000 0.00000 -1.40016 0.00000 0.00000 0.00000 2.80032 0.00000 0.00000 2.80032 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 = 0.38481E+00 :EFG002: EFG = -3.07986 *10**21 V / m**2 V20 TOT/SRF= -2.66724 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53993 0.00000 0.00000 1.53993 0.00000 0.00000 0.00000 1.53993 0.00000 0.00000 1.53993 0.00000 0.00000 0.00000 -3.07986 0.00000 0.00000 -3.07986 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 114.130 0.000 0.000 114.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.278 0.000 0.000 -185.278 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607408E-03 :DEN : DENSITY INTEGRALS = -5375.636485 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591378 -3.1591378 -3.1591378 -3.1551464 -3.1446443 :EIG00006: -3.1446443 -3.1446443 -3.1409669 -3.1409669 -3.1396123 :EIG00011: -3.1396123 -3.1396123 -0.1815772 0.2045796 0.2045796 :EIG00016: 0.2045796 0.4031821 0.4031821 0.4031821 0.5098910 :EIG00021: 0.5098910 0.5098910 0.5375090 0.5572377 0.5572377 :EIG00026: 0.5737986 0.5737986 0.5737986 0.6175892 0.6175892 :EIG00031: 0.6175892 0.7214631 0.7214631 0.7214631 0.7318018 :EIG00036: 0.7318018 0.7859321 0.7859321 0.7859321 0.9738160 :EIG00041: 0.9738160 0.9738160 1.0153421 1.0153421 1.0600386 :EIG00046: 1.0600386 1.0600386 1.1730694 1.2531792 1.2531792 :EIG00051: 1.2531792 1.3936764 1.3936764 1.3936764 1.4905074 :EIG00056: 1.5382135 1.5426675 1.5426675 1.5426675 1.8747138 :EIG00061: 1.8747138 2.0495345 2.0495345 2.0495345 2.1078476 :EIG00066: 2.1495301 2.1495301 2.2018543 2.2018543 2.2018543 :EIG00071: 2.3174075 2.3174075 2.3174075 2.4747949 2.4747949 :EIG00076: 2.4747949 2.5106371 2.5106371 2.5434685 2.5434685 :EIG00081: 2.5434685 2.7228097 2.7228097 2.7228097 2.7763619 :EIG00086: 2.8886477 2.8886477 2.8886477 2.9033739 2.9310525 :EIG00091: 2.9310525 2.9310525 ******************************************************** :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 0.569084 0.599525 2.00000000 :BAN00027: 27 0.571688 0.624592 2.00000000 :BAN00028: 28 0.572576 0.625563 2.00000000 :BAN00029: 29 0.600812 0.683367 2.00000000 :BAN00030: 30 0.613777 0.684367 2.00000000 :BAN00031: 31 0.617589 0.689116 2.00000000 :BAN00032: 32 0.653864 0.721463 2.00000000 :BAN00033: 33 0.670897 0.721463 2.00000000 :BAN00034: 34 0.671469 0.730365 2.00000000 :BAN00035: 35 0.692541 0.737403 2.00000000 :BAN00036: 36 0.692882 0.740163 2.00000000 :BAN00037: 37 0.747551 0.786612 0.00000000 :BAN00038: 38 0.752643 0.788054 0.00000000 :BAN00039: 39 0.777099 0.883266 0.00000000 :BAN00040: 40 0.777647 0.973816 0.00000000 :BAN00041: 41 0.899114 1.152154 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1727 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.608341 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241795 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.337627090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.492 0.000 0.000 -102.492 :1S 001: 1S -513.046530109 Ry :2S 001: 2S -58.978936775 Ry :2PP001: 2P* -50.680477805 Ry :2P 001: 2P -49.763108898 Ry :3S 001: 3S -5.640160526 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.334 0.000 0.000 177.334 :1S 002: 1S -130.049940340 Ry :2S 002: 2S -9.057711574 Ry :2PP002: 2P* -5.858770991 Ry :2P 002: 2P -5.811281375 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249028 0.000000 14883.081710 14889.330738 :RTO002: 2 7.326296 0.000000 1886.295120 1893.621416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0001800 for atom 1 spin 1) 0.0001038 :BIG check (qbig,qrms,qtot) 0.600D-04 0.911D-04 0.104D-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 6.63146 DISTAN 0.0000424 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000359 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9198 Expected 0.0612 Next 0.0309 All 0.8501 :INFO : Bounds 0.122D+00 0.200D+00 0.324D+01 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 0.920 PRED 0.061 NEXT 0.031 :INFO : DMIXM and Projections 0.122D+00 0.309D-01 :DIRP : |BROYD|= 0.586D-04 |PRATT|= 0.850D-04 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.367D-03 ANGLE= 93.5 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.638 0.000 0.000 11.638 partial forces :FOR002: 2.ATOM 7.944 0.000 0.000 -7.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.719 6.719 6.719 partial forces :FCA002: 2.ATOM -4.586 -4.586 -4.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.719202074 6.719202074 6.719202074 partial forces :FGL002: 2.ATOM -4.586470294 -4.586470294 -4.586470294 partial forces ------- FeSi.scf0 -------- --------- :ITE497:497. 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 = 0.64196E+00 :EFG001: EFG = 2.79970 *10**21 V / m**2 V20 TOT/SRF= 2.42461 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39985 0.00000 0.00000 -1.39985 0.00000 0.00000 0.00000 -1.39985 0.00000 0.00000 -1.39985 0.00000 0.00000 0.00000 2.79970 0.00000 0.00000 2.79970 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 = 0.38481E+00 :EFG002: EFG = -3.07980 *10**21 V / m**2 V20 TOT/SRF= -2.66719 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53990 0.00000 0.00000 1.53990 0.00000 0.00000 0.00000 1.53990 0.00000 0.00000 1.53990 0.00000 0.00000 0.00000 -3.07980 0.00000 0.00000 -3.07980 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 114.198 0.000 0.000 114.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.270 0.000 0.000 -185.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607394E-03 :DEN : DENSITY INTEGRALS = -5375.636393 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591356 -3.1591356 -3.1591356 -3.1551442 -3.1446454 :EIG00006: -3.1446454 -3.1446454 -3.1409680 -3.1409680 -3.1396134 :EIG00011: -3.1396134 -3.1396134 -0.1815774 0.2045793 0.2045793 :EIG00016: 0.2045793 0.4031821 0.4031821 0.4031821 0.5098915 :EIG00021: 0.5098915 0.5098915 0.5375100 0.5572381 0.5572381 :EIG00026: 0.5737984 0.5737984 0.5737984 0.6175889 0.6175889 :EIG00031: 0.6175889 0.7214633 0.7214633 0.7214633 0.7318008 :EIG00036: 0.7318008 0.7859328 0.7859328 0.7859328 0.9738162 :EIG00041: 0.9738162 0.9738162 1.0153420 1.0153420 1.0600379 :EIG00046: 1.0600379 1.0600379 1.1730692 1.2531792 1.2531792 :EIG00051: 1.2531792 1.3936762 1.3936762 1.3936762 1.4905073 :EIG00056: 1.5382137 1.5426668 1.5426668 1.5426668 1.8747135 :EIG00061: 1.8747135 2.0495342 2.0495342 2.0495342 2.1078484 :EIG00066: 2.1495297 2.1495297 2.2018539 2.2018539 2.2018539 :EIG00071: 2.3174072 2.3174072 2.3174072 2.4747947 2.4747947 :EIG00076: 2.4747947 2.5106365 2.5106365 2.5434684 2.5434684 :EIG00081: 2.5434684 2.7228093 2.7228093 2.7228093 2.7763616 :EIG00086: 2.8886478 2.8886478 2.8886478 2.9033738 2.9310524 :EIG00091: 2.9310524 2.9310524 ******************************************************** :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 0.569084 0.599525 2.00000000 :BAN00027: 27 0.571688 0.624592 2.00000000 :BAN00028: 28 0.572576 0.625564 2.00000000 :BAN00029: 29 0.600811 0.683366 2.00000000 :BAN00030: 30 0.613778 0.684366 2.00000000 :BAN00031: 31 0.617589 0.689116 2.00000000 :BAN00032: 32 0.653864 0.721463 2.00000000 :BAN00033: 33 0.670897 0.721463 2.00000000 :BAN00034: 34 0.671469 0.730364 2.00000000 :BAN00035: 35 0.692542 0.737403 2.00000000 :BAN00036: 36 0.692882 0.740164 2.00000000 :BAN00037: 37 0.747551 0.786612 0.00000000 :BAN00038: 38 0.752643 0.788055 0.00000000 :BAN00039: 39 0.777099 0.883266 0.00000000 :BAN00040: 40 0.777647 0.973816 0.00000000 :BAN00041: 41 0.899114 1.152153 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1727 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.609010 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241805 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.337625914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.534 0.000 0.000 -102.534 :1S 001: 1S -513.046530397 Ry :2S 001: 2S -58.978937590 Ry :2PP001: 2P* -50.680478588 Ry :2P 001: 2P -49.763109683 Ry :3S 001: 3S -5.640160603 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.326 0.000 0.000 177.326 :1S 002: 1S -130.049940554 Ry :2S 002: 2S -9.057713673 Ry :2PP002: 2P* -5.858772946 Ry :2P 002: 2P -5.811283334 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249021 0.000000 14883.081734 14889.330755 :RTO002: 2 7.326307 0.000000 1886.295113 1893.621420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0001836 for atom 1 spin 1) 0.0001025 :BIG check (qbig,qrms,qtot) 0.612D-04 0.924D-04 0.102D-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 6.63145 DISTAN 0.0000432 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000357 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0073 Expected 0.0309 Next 0.0280 All 0.9965 :INFO : Bounds 0.123D+00 0.200D+00 0.357D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 1.007 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.123D+00 0.280D-01 :DIRP : |BROYD|= 0.633D-05 |PRATT|= 0.858D-04 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.171D-04 |PRATT|= 0.367D-03 ANGLE= 86.7 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.664 0.000 0.000 11.664 partial forces :FOR002: 2.ATOM 7.944 0.000 0.000 -7.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.734 6.734 6.734 partial forces :FCA002: 2.ATOM -4.586 -4.586 -4.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.734213180 6.734213180 6.734213180 partial forces :FGL002: 2.ATOM -4.586470294 -4.586470294 -4.586470294 partial forces ------- FeSi.scf0 -------- --------- :ITE498:498. 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 = 0.64196E+00 :EFG001: EFG = 2.79961 *10**21 V / m**2 V20 TOT/SRF= 2.42453 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39981 0.00000 0.00000 -1.39981 0.00000 0.00000 0.00000 -1.39981 0.00000 0.00000 -1.39981 0.00000 0.00000 0.00000 2.79961 0.00000 0.00000 2.79961 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 = 0.38481E+00 :EFG002: EFG = -3.07980 *10**21 V / m**2 V20 TOT/SRF= -2.66719 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53990 0.00000 0.00000 1.53990 0.00000 0.00000 0.00000 1.53990 0.00000 0.00000 1.53990 0.00000 0.00000 0.00000 -3.07980 0.00000 0.00000 -3.07980 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 114.202 0.000 0.000 114.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.271 0.000 0.000 -185.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607392E-03 :DEN : DENSITY INTEGRALS = -5375.636386 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591351 -3.1591351 -3.1591351 -3.1551438 -3.1446456 :EIG00006: -3.1446456 -3.1446456 -3.1409681 -3.1409681 -3.1396135 :EIG00011: -3.1396135 -3.1396135 -0.1815774 0.2045793 0.2045793 :EIG00016: 0.2045793 0.4031821 0.4031821 0.4031821 0.5098916 :EIG00021: 0.5098916 0.5098916 0.5375103 0.5572382 0.5572382 :EIG00026: 0.5737983 0.5737983 0.5737983 0.6175888 0.6175888 :EIG00031: 0.6175888 0.7214634 0.7214634 0.7214634 0.7318007 :EIG00036: 0.7318007 0.7859330 0.7859330 0.7859330 0.9738163 :EIG00041: 0.9738163 0.9738163 1.0153420 1.0153420 1.0600378 :EIG00046: 1.0600378 1.0600378 1.1730692 1.2531792 1.2531792 :EIG00051: 1.2531792 1.3936762 1.3936762 1.3936762 1.4905073 :EIG00056: 1.5382137 1.5426668 1.5426668 1.5426668 1.8747134 :EIG00061: 1.8747134 2.0495342 2.0495342 2.0495342 2.1078485 :EIG00066: 2.1495297 2.1495297 2.2018538 2.2018538 2.2018538 :EIG00071: 2.3174072 2.3174072 2.3174072 2.4747947 2.4747947 :EIG00076: 2.4747947 2.5106365 2.5106365 2.5434684 2.5434684 :EIG00081: 2.5434684 2.7228093 2.7228093 2.7228093 2.7763616 :EIG00086: 2.8886479 2.8886479 2.8886479 2.9033738 2.9310524 :EIG00091: 2.9310524 2.9310524 ******************************************************** :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 0.569084 0.599525 2.00000000 :BAN00027: 27 0.571688 0.624592 2.00000000 :BAN00028: 28 0.572576 0.625564 2.00000000 :BAN00029: 29 0.600811 0.683366 2.00000000 :BAN00030: 30 0.613778 0.684366 2.00000000 :BAN00031: 31 0.617589 0.689116 2.00000000 :BAN00032: 32 0.653864 0.721463 2.00000000 :BAN00033: 33 0.670897 0.721463 2.00000000 :BAN00034: 34 0.671469 0.730364 2.00000000 :BAN00035: 35 0.692542 0.737403 2.00000000 :BAN00036: 36 0.692882 0.740164 2.00000000 :BAN00037: 37 0.747551 0.786612 0.00000000 :BAN00038: 38 0.752643 0.788055 0.00000000 :BAN00039: 39 0.777099 0.883266 0.00000000 :BAN00040: 40 0.777647 0.973816 0.00000000 :BAN00041: 41 0.899114 1.152153 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5901 2.1609 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2246 0.4662 0.3721 6.1727 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.609134 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2186 0.9163 0.4310 0.1572 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.241807 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999999 :SUM : SUM OF EIGENVALUES = -51.337623923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1487509456 = 26.2710837013 sum_i Sigma_oo(i)*n(i)/2= 81.6220981581 *n/2= 81.7492578973 :EORB -1.05852961255 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.537 0.000 0.000 -102.537 :1S 001: 1S -513.046530463 Ry :2S 001: 2S -58.978937553 Ry :2PP001: 2P* -50.680478564 Ry :2P 001: 2P -49.763109658 Ry :3S 001: 3S -5.640160556 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.327 0.000 0.000 177.327 :1S 002: 1S -130.049940735 Ry :2S 002: 2S -9.057713933 Ry :2PP002: 2P* -5.858773200 Ry :2P 002: 2P -5.811283588 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249020 0.000000 14883.081736 14889.330757 :RTO002: 2 7.326309 0.000000 1886.295112 1893.621421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0001834 for atom 1 spin 1) 0.0001021 :BIG check (qbig,qrms,qtot) 0.611D-04 0.923D-04 0.102D-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 6.63145 DISTAN 0.0000433 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000356 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9995 Expected 0.0280 Next 0.0146 All 0.9976 :INFO : Bounds 0.123D+00 0.200D+00 0.687D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 0.999 PRED 0.028 NEXT 0.015 :INFO : DMIXM and Projections 0.123D+00 0.146D-01 :DIRP : |BROYD|= 0.268D-04 |PRATT|= 0.850D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.367D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.665 0.000 0.000 11.665 partial forces :FOR002: 2.ATOM 7.944 0.000 0.000 -7.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.735 6.735 6.735 partial forces :FCA002: 2.ATOM -4.586 -4.586 -4.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.734790531 6.734790531 6.734790531 partial forces :FGL002: 2.ATOM -4.586470294 -4.586470294 -4.586470294 partial forces ------- FeSi.scf0 -------- --------- :ITE499:499. 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 = 0.64196E+00 :EFG001: EFG = 2.79929 *10**21 V / m**2 V20 TOT/SRF= 2.42426 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39965 0.00000 0.00000 -1.39965 0.00000 0.00000 0.00000 -1.39965 0.00000 0.00000 -1.39965 0.00000 0.00000 0.00000 2.79929 0.00000 0.00000 2.79929 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 = 0.38481E+00 :EFG002: EFG = -3.07987 *10**21 V / m**2 V20 TOT/SRF= -2.66725 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53994 0.00000 0.00000 1.53994 0.00000 0.00000 0.00000 1.53994 0.00000 0.00000 1.53994 0.00000 0.00000 0.00000 -3.07987 0.00000 0.00000 -3.07987 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 114.159 0.000 0.000 114.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.285 0.000 0.000 -185.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607399E-03 :DEN : DENSITY INTEGRALS = -5375.636430 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82480 v5,v5c,v5x 0.14052 0.96531 -0.82480 ------- 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: -3.1591331 -3.1591331 -3.1591331 -3.1551417 -3.1446459 :EIG00006: -3.1446459 -3.1446459 -3.1409685 -3.1409685 -3.1396138 :EIG00011: -3.1396138 -3.1396138 -0.1815772 0.2045796 0.2045796 :EIG00016: 0.2045796 0.4031823 0.4031823 0.4031823 0.5098921 :EIG00021: 0.5098921 0.5098921 0.5375112 0.5572386 0.5572386 :EIG00026: 0.5737983 0.5737983 0.5737983 0.6175885 0.6175885 :EIG00031: 0.6175885 0.7214638 0.7214638 0.7214638 0.7318003 :EIG00036: 0.7318003 0.7859338 0.7859338 0.7859338 0.9738170 :EIG00041: 0.9738170 0.9738170 1.0153423 1.0153423 1.0600378 :EIG00046: 1.0600378 1.0600378 1.1730697 1.2531795 1.2531795 :EIG00051: 1.2531795 1.3936764 1.3936764 1.3936764 1.4905079 :EIG00056: 1.5382139 1.5426670 1.5426670 1.5426670 1.8747135 :EIG00061: 1.8747135 2.0495344 2.0495344 2.0495344 2.1078487 :EIG00066: 2.1495300 2.1495300 2.2018541 2.2018541 2.2018541 :EIG00071: 2.3174074 2.3174074 2.3174074 2.4747949 2.4747949 :EIG00076: 2.4747949 2.5106368 2.5106368 2.5434685 2.5434685 :EIG00081: 2.5434685 2.7228095 2.7228095 2.7228095 2.7763617 :EIG00086: 2.8886479 2.8886479 2.8886479 2.9033741 2.9310525 :EIG00091: 2.9310525 2.9310525 ******************************************************** :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 0.569085 0.599525 2.00000000 :BAN00027: 27 0.571688 0.624593 2.00000000 :BAN00028: 28 0.572577 0.625565 2.00000000 :BAN00029: 29 0.600811 0.683366 2.00000000 :BAN00030: 30 0.613778 0.684365 2.00000000 :BAN00031: 31 0.617589 0.689116 2.00000000 :BAN00032: 32 0.653865 0.721464 2.00000000 :BAN00033: 33 0.670897 0.721464 2.00000000 :BAN00034: 34 0.671469 0.730363 2.00000000 :BAN00035: 35 0.692543 0.737403 2.00000000 :BAN00036: 36 0.692882 0.740164 2.00000000 :BAN00037: 37 0.747552 0.786613 0.00000000 :BAN00038: 38 0.752644 0.788056 0.00000000 :BAN00039: 39 0.777099 0.883266 0.00000000 :BAN00040: 40 0.777647 0.973817 0.00000000 :BAN00041: 41 0.899114 1.152154 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5907 2.1602 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4661 0.3721 6.1727 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.642381 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.242333 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.337629118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.506 0.000 0.000 -102.506 :1S 001: 1S -513.046531250 Ry :2S 001: 2S -58.978936770 Ry :2PP001: 2P* -50.680477947 Ry :2P 001: 2P -49.763109027 Ry :3S 001: 3S -5.640160040 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.339 0.000 0.000 177.339 :1S 002: 1S -130.049941615 Ry :2S 002: 2S -9.057713582 Ry :2PP002: 2P* -5.858772944 Ry :2P 002: 2P -5.811283328 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249068 0.000000 14883.081742 14889.330810 :RTO002: 2 7.326296 0.000000 1886.295119 1893.621415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0001777 for atom 1 spin 1) 0.0001053 :BIG check (qbig,qrms,qtot) 0.592D-04 0.903D-04 0.105D-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 6.63145 DISTAN 0.0000335 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000233 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7161 Expected 0.0146 Next 0.0388 All 0.6600 :INFO : Bounds 0.186D+00 0.200D+00 0.258D+01 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 3.741 RED 0.716 PRED 0.015 NEXT 0.039 :INFO : DMIXM and Projections 0.186D+00 0.388D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.102D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.586D-04 |PRATT|= 0.367D-03 ANGLE= 88.3 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.653 0.000 0.000 11.653 partial forces :FOR002: 2.ATOM 7.946 0.000 0.000 -7.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.588 -4.588 -4.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.727862328 6.727862328 6.727862328 partial forces :FGL002: 2.ATOM -4.587624994 -4.587624994 -4.587624994 partial forces ------- FeSi.scf0 -------- --------- :ITE500:500. 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 = 0.64196E+00 :EFG001: EFG = 2.79970 *10**21 V / m**2 V20 TOT/SRF= 2.42462 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39985 0.00000 0.00000 -1.39985 0.00000 0.00000 0.00000 -1.39985 0.00000 0.00000 -1.39985 0.00000 0.00000 0.00000 2.79970 0.00000 0.00000 2.79970 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 = 0.38481E+00 :EFG002: EFG = -3.07984 *10**21 V / m**2 V20 TOT/SRF= -2.66722 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53992 0.00000 0.00000 1.53992 0.00000 0.00000 0.00000 1.53992 0.00000 0.00000 1.53992 0.00000 0.00000 0.00000 -3.07984 0.00000 0.00000 -3.07984 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 114.196 0.000 0.000 114.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.274 0.000 0.000 -185.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607392E-03 :DEN : DENSITY INTEGRALS = -5375.636483 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1591341 -3.1591341 -3.1591341 -3.1551428 -3.1446445 :EIG00006: -3.1446445 -3.1446445 -3.1409670 -3.1409670 -3.1396124 :EIG00011: -3.1396124 -3.1396124 -0.1815774 0.2045793 0.2045793 :EIG00016: 0.2045793 0.4031823 0.4031823 0.4031823 0.5098920 :EIG00021: 0.5098920 0.5098920 0.5375108 0.5572386 0.5572386 :EIG00026: 0.5737990 0.5737990 0.5737990 0.6175893 0.6175893 :EIG00031: 0.6175893 0.7214642 0.7214642 0.7214642 0.7318016 :EIG00036: 0.7318016 0.7859338 0.7859338 0.7859338 0.9738167 :EIG00041: 0.9738167 0.9738167 1.0153424 1.0153424 1.0600383 :EIG00046: 1.0600383 1.0600383 1.1730695 1.2531795 1.2531795 :EIG00051: 1.2531795 1.3936762 1.3936762 1.3936762 1.4905074 :EIG00056: 1.5382138 1.5426669 1.5426669 1.5426669 1.8747135 :EIG00061: 1.8747135 2.0495342 2.0495342 2.0495342 2.1078485 :EIG00066: 2.1495297 2.1495297 2.2018538 2.2018538 2.2018538 :EIG00071: 2.3174073 2.3174073 2.3174073 2.4747948 2.4747948 :EIG00076: 2.4747948 2.5106365 2.5106365 2.5434685 2.5434685 :EIG00081: 2.5434685 2.7228094 2.7228094 2.7228094 2.7763616 :EIG00086: 2.8886480 2.8886480 2.8886480 2.9033739 2.9310524 :EIG00091: 2.9310524 2.9310524 ******************************************************** :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 0.569085 0.599526 2.00000000 :BAN00027: 27 0.571689 0.624593 2.00000000 :BAN00028: 28 0.572577 0.625565 2.00000000 :BAN00029: 29 0.600812 0.683367 2.00000000 :BAN00030: 30 0.613778 0.684366 2.00000000 :BAN00031: 31 0.617589 0.689117 2.00000000 :BAN00032: 32 0.653865 0.721464 2.00000000 :BAN00033: 33 0.670898 0.721464 2.00000000 :BAN00034: 34 0.671470 0.730364 2.00000000 :BAN00035: 35 0.692543 0.737404 2.00000000 :BAN00036: 36 0.692883 0.740165 2.00000000 :BAN00037: 37 0.747552 0.786613 0.00000000 :BAN00038: 38 0.752644 0.788056 0.00000000 :BAN00039: 39 0.777100 0.883266 0.00000000 :BAN00040: 40 0.777648 0.973817 0.00000000 :BAN00041: 41 0.899114 1.152153 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5907 2.1602 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4661 0.3721 6.1727 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.641840 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.242321 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.337602834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.532 0.000 0.000 -102.532 :1S 001: 1S -513.046529633 Ry :2S 001: 2S -58.978936021 Ry :2PP001: 2P* -50.680477105 Ry :2P 001: 2P -49.763108193 Ry :3S 001: 3S -5.640159408 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.329 0.000 0.000 177.329 :1S 002: 1S -130.049941359 Ry :2S 002: 2S -9.057714167 Ry :2PP002: 2P* -5.858773465 Ry :2P 002: 2P -5.811283851 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249067 0.000000 14883.081727 14889.330794 :RTO002: 2 7.326302 0.000000 1886.295114 1893.621416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0001752 for atom 1 spin 1) 0.0001026 :BIG check (qbig,qrms,qtot) 0.584D-04 0.889D-04 0.103D-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 6.63146 DISTAN 0.0000332 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000229 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9874 Expected 0.0388 Next 0.0286 All 0.9838 :INFO : Bounds 0.189D+00 0.200D+00 0.350D+01 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 3.825 RED 0.987 PRED 0.039 NEXT 0.029 :INFO : DMIXM and Projections 0.189D+00 0.286D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.105D-03 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.690D-04 |PRATT|= 0.368D-03 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6926701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.664 0.000 0.000 11.664 partial forces :FOR002: 2.ATOM 7.945 0.000 0.000 -7.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.734 6.734 6.734 partial forces :FCA002: 2.ATOM -4.587 -4.587 -4.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.734213180 6.734213180 6.734213180 partial forces :FGL002: 2.ATOM -4.587047644 -4.587047644 -4.587047644 partial forces ------- FeSi.scf0 -------- --------- :ITE501:501. 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 = 0.64196E+00 :EFG001: EFG = 2.79914 *10**21 V / m**2 V20 TOT/SRF= 2.42412 0.10870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39957 0.00000 0.00000 -1.39957 0.00000 0.00000 0.00000 -1.39957 0.00000 0.00000 -1.39957 0.00000 0.00000 0.00000 2.79914 0.00000 0.00000 2.79914 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 = 0.38481E+00 :EFG002: EFG = -3.07988 *10**21 V / m**2 V20 TOT/SRF= -2.66725 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53994 0.00000 0.00000 1.53994 0.00000 0.00000 0.00000 1.53994 0.00000 0.00000 1.53994 0.00000 0.00000 0.00000 -3.07988 0.00000 0.00000 -3.07988 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 114.154 0.000 0.000 114.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.289 0.000 0.000 -185.289 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607372E-03 :DEN : DENSITY INTEGRALS = -5375.636485 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82480 v5,v5c,v5x 0.14052 0.96531 -0.82480 ------- 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: -3.1591322 -3.1591322 -3.1591322 -3.1551408 -3.1446454 :EIG00006: -3.1446454 -3.1446454 -3.1409680 -3.1409680 -3.1396133 :EIG00011: -3.1396133 -3.1396133 -0.1815773 0.2045795 0.2045795 :EIG00016: 0.2045795 0.4031824 0.4031824 0.4031824 0.5098923 :EIG00021: 0.5098923 0.5098923 0.5375116 0.5572389 0.5572389 :EIG00026: 0.5737986 0.5737986 0.5737986 0.6175887 0.6175887 :EIG00031: 0.6175887 0.7214642 0.7214642 0.7214642 0.7318007 :EIG00036: 0.7318007 0.7859343 0.7859343 0.7859343 0.9738172 :EIG00041: 0.9738172 0.9738172 1.0153425 1.0153425 1.0600379 :EIG00046: 1.0600379 1.0600379 1.1730698 1.2531796 1.2531796 :EIG00051: 1.2531796 1.3936763 1.3936763 1.3936763 1.4905079 :EIG00056: 1.5382139 1.5426669 1.5426669 1.5426669 1.8747134 :EIG00061: 1.8747134 2.0495344 2.0495344 2.0495344 2.1078486 :EIG00066: 2.1495299 2.1495299 2.2018540 2.2018540 2.2018540 :EIG00071: 2.3174074 2.3174074 2.3174074 2.4747948 2.4747948 :EIG00076: 2.4747948 2.5106367 2.5106367 2.5434685 2.5434685 :EIG00081: 2.5434685 2.7228095 2.7228095 2.7228095 2.7763616 :EIG00086: 2.8886480 2.8886480 2.8886480 2.9033741 2.9310525 :EIG00091: 2.9310525 2.9310525 ******************************************************** :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 0.569085 0.599526 2.00000000 :BAN00027: 27 0.571689 0.624593 2.00000000 :BAN00028: 28 0.572577 0.625565 2.00000000 :BAN00029: 29 0.600812 0.683366 2.00000000 :BAN00030: 30 0.613778 0.684366 2.00000000 :BAN00031: 31 0.617589 0.689117 2.00000000 :BAN00032: 32 0.653865 0.721464 2.00000000 :BAN00033: 33 0.670898 0.721464 2.00000000 :BAN00034: 34 0.671470 0.730364 2.00000000 :BAN00035: 35 0.692543 0.737403 2.00000000 :BAN00036: 36 0.692883 0.740165 2.00000000 :BAN00037: 37 0.747552 0.786614 0.00000000 :BAN00038: 38 0.752644 0.788056 0.00000000 :BAN00039: 39 0.777100 0.883266 0.00000000 :BAN00040: 40 0.777648 0.973817 0.00000000 :BAN00041: 41 0.899114 1.152153 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74016 :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 = 0.81477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1728 0.0240 2.1532 4.2914 0.0000 1.4218 2.5907 2.1602 0.0000 0.0000 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 -3.1473 0.0001 -3.1454 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4661 0.3721 6.1727 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.642471 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9168 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1501 0.0004 -3.1490 0.0002 -3.1484 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.242330 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.337603215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.504 0.000 0.000 -102.504 :1S 001: 1S -513.046529332 Ry :2S 001: 2S -58.978935321 Ry :2PP001: 2P* -50.680476424 Ry :2P 001: 2P -49.763107510 Ry :3S 001: 3S -5.640159374 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.343 0.000 0.000 177.343 :1S 002: 1S -130.049943320 Ry :2S 002: 2S -9.057714308 Ry :2PP002: 2P* -5.858773741 Ry :2P 002: 2P -5.811284122 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249069 0.000000 14883.081722 14889.330791 :RTO002: 2 7.326300 0.000000 1886.295126 1893.621425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9901421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6926696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000315 :DIS : CHARGE DISTANCE ( 0.0001741 for atom 1 spin 1) 0.0001028 :BIG check (qbig,qrms,qtot) 0.580D-04 0.885D-04 0.103D-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 6.63144 DISTAN 0.0000334 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000228 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0002 Expected 0.0286 Next 0.4824 All 0.9967 :INFO : Bounds 0.190D+00 0.200D+00 0.207D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 1.000 PRED 0.029 NEXT 0.482 :INFO : DMIXM and Projections 0.190D+00 0.482D+00 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.108D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.410D-03 |PRATT|= 0.369D-03 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6925759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.650 0.000 0.000 11.650 partial forces :FOR002: 2.ATOM 7.946 0.000 0.000 -7.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.726 6.726 6.726 partial forces :FCA002: 2.ATOM -4.588 -4.588 -4.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.726130277 6.726130277 6.726130277 partial forces :FGL002: 2.ATOM -4.587624994 -4.587624994 -4.587624994 partial forces ------- FeSi.scf0 -------- --------- :ITE502:502. 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 = 0.64196E+00 :EFG001: EFG = 2.79775 *10**21 V / m**2 V20 TOT/SRF= 2.42292 0.10869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39888 0.00000 0.00000 -1.39888 0.00000 0.00000 0.00000 -1.39888 0.00000 0.00000 -1.39888 0.00000 0.00000 0.00000 2.79775 0.00000 0.00000 2.79775 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 = 0.38481E+00 :EFG002: EFG = -3.08024 *10**21 V / m**2 V20 TOT/SRF= -2.66757 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54012 0.00000 0.00000 1.54012 0.00000 0.00000 0.00000 1.54012 0.00000 0.00000 1.54012 0.00000 0.00000 0.00000 -3.08024 0.00000 0.00000 -3.08024 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 114.082 0.000 0.000 114.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.299 0.000 0.000 -185.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607029E-03 :DEN : DENSITY INTEGRALS = -5375.639104 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82479 v5,v5c,v5x 0.14052 0.96531 -0.82479 ------- 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: -3.1591019 -3.1591019 -3.1591019 -3.1551103 -3.1446213 :EIG00006: -3.1446213 -3.1446213 -3.1409438 -3.1409438 -3.1395890 :EIG00011: -3.1395890 -3.1395890 -0.1815787 0.2045795 0.2045795 :EIG00016: 0.2045795 0.4031856 0.4031856 0.4031856 0.5099028 :EIG00021: 0.5099028 0.5099028 0.5375275 0.5572508 0.5572508 :EIG00026: 0.5738129 0.5738129 0.5738129 0.6175992 0.6175992 :EIG00031: 0.6175992 0.7214828 0.7214828 0.7214828 0.7318199 :EIG00036: 0.7318199 0.7859554 0.7859554 0.7859554 0.9738274 :EIG00041: 0.9738274 0.9738274 1.0153528 1.0153528 1.0600466 :EIG00046: 1.0600466 1.0600466 1.1730743 1.2531842 1.2531842 :EIG00051: 1.2531842 1.3936753 1.3936753 1.3936753 1.4905112 :EIG00056: 1.5382145 1.5426687 1.5426687 1.5426687 1.8747126 :EIG00061: 1.8747126 2.0495349 2.0495349 2.0495349 2.1078497 :EIG00066: 2.1495286 2.1495286 2.2018532 2.2018532 2.2018532 :EIG00071: 2.3174073 2.3174073 2.3174073 2.4747947 2.4747947 :EIG00076: 2.4747947 2.5106349 2.5106349 2.5434692 2.5434692 :EIG00081: 2.5434692 2.7228111 2.7228111 2.7228111 2.7763596 :EIG00086: 2.8886512 2.8886512 2.8886512 2.9033763 2.9310535 :EIG00091: 2.9310535 2.9310535 ******************************************************** :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 0.569100 0.599537 2.00000000 :BAN00027: 27 0.571703 0.624610 2.00000000 :BAN00028: 28 0.572592 0.625582 2.00000000 :BAN00029: 29 0.600824 0.683383 2.00000000 :BAN00030: 30 0.613787 0.684382 2.00000000 :BAN00031: 31 0.617599 0.689135 2.00000000 :BAN00032: 32 0.653884 0.721483 2.00000000 :BAN00033: 33 0.670915 0.721483 2.00000000 :BAN00034: 34 0.671487 0.730383 2.00000000 :BAN00035: 35 0.692564 0.737422 2.00000000 :BAN00036: 36 0.692903 0.740185 2.00000000 :BAN00037: 37 0.747574 0.786631 0.00000000 :BAN00038: 38 0.752665 0.788074 0.00000000 :BAN00039: 39 0.777120 0.883281 0.00000000 :BAN00040: 40 0.777668 0.973827 0.00000000 :BAN00041: 41 0.899130 1.152154 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74018 :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 = 0.81479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4218 2.5907 2.1602 0.0000 0.0000 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 -3.1473 0.0001 -3.1453 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4662 0.3721 6.1726 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.643756 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1500 0.0004 -3.1490 0.0002 -3.1483 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5993 :VZZ002: EFG INSIDE SPHERE 2 = -3.242251 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.336458698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.472 0.000 0.000 -102.472 :1S 001: 1S -513.046492102 Ry :2S 001: 2S -58.978894559 Ry :2PP001: 2P* -50.680435787 Ry :2P 001: 2P -49.763066867 Ry :3S 001: 3S -5.640131683 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.360 0.000 0.000 177.360 :1S 002: 1S -130.049957196 Ry :2S 002: 2S -9.057720106 Ry :2PP002: 2P* -5.858780150 Ry :2P 002: 2P -5.811290507 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249107 0.000000 14883.081429 14889.330536 :RTO002: 2 7.326408 0.000000 1886.295169 1893.621578 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6699382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6925758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0000249 for atom 1 spin 1) 0.0000215 :BIG check (qbig,qrms,qtot) 0.830D-05 0.154D-04 0.215D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63140 DISTAN 0.0000272 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000067 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.6131 Expected 0.4824 Next 0.7071 All 0.3549 :INFO : Bounds 0.380D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 3.461 RED 0.613 PRED 0.482 NEXT 0.707 :INFO : DMIXM and Projections 0.141D+00 0.707D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.583D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.965D-04 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6925741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.610 0.000 0.000 11.610 partial forces :FOR002: 2.ATOM 7.939 0.000 0.000 -7.939 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.703 6.703 6.703 partial forces :FCA002: 2.ATOM -4.584 -4.584 -4.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.703036268 6.703036268 6.703036268 partial forces :FGL002: 2.ATOM -4.583583542 -4.583583542 -4.583583542 partial forces ------- FeSi.scf0 -------- --------- :ITE503:503. 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 = 0.64196E+00 :EFG001: EFG = 2.79669 *10**21 V / m**2 V20 TOT/SRF= 2.42200 0.10867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39834 0.00000 0.00000 -1.39834 0.00000 0.00000 0.00000 -1.39834 0.00000 0.00000 -1.39834 0.00000 0.00000 0.00000 2.79669 0.00000 0.00000 2.79669 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 = 0.38481E+00 :EFG002: EFG = -3.08063 *10**21 V / m**2 V20 TOT/SRF= -2.66791 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54032 0.00000 0.00000 1.54032 0.00000 0.00000 0.00000 1.54032 0.00000 0.00000 1.54032 0.00000 0.00000 0.00000 -3.08063 0.00000 0.00000 -3.08063 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 114.152 0.000 0.000 114.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.231 0.000 0.000 -185.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606762E-03 :DEN : DENSITY INTEGRALS = -5375.639643 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96531 -0.82480 v5,v5c,v5x 0.14052 0.96531 -0.82480 ------- 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: -3.1590955 -3.1590955 -3.1590955 -3.1551039 -3.1446233 :EIG00006: -3.1446233 -3.1446233 -3.1409458 -3.1409458 -3.1395910 :EIG00011: -3.1395910 -3.1395910 -0.1815771 0.2045813 0.2045813 :EIG00016: 0.2045813 0.4031858 0.4031858 0.4031858 0.5099059 :EIG00021: 0.5099059 0.5099059 0.5375302 0.5572521 0.5572521 :EIG00026: 0.5738114 0.5738114 0.5738114 0.6175980 0.6175980 :EIG00031: 0.6175980 0.7214831 0.7214831 0.7214831 0.7318171 :EIG00036: 0.7318171 0.7859579 0.7859579 0.7859579 0.9738313 :EIG00041: 0.9738313 0.9738313 1.0153545 1.0153545 1.0600462 :EIG00046: 1.0600462 1.0600462 1.1730755 1.2531836 1.2531836 :EIG00051: 1.2531836 1.3936765 1.3936765 1.3936765 1.4905146 :EIG00056: 1.5382149 1.5426705 1.5426705 1.5426705 1.8747133 :EIG00061: 1.8747133 2.0495372 2.0495372 2.0495372 2.1078518 :EIG00066: 2.1495305 2.1495305 2.2018560 2.2018560 2.2018560 :EIG00071: 2.3174080 2.3174080 2.3174080 2.4747951 2.4747951 :EIG00076: 2.4747951 2.5106368 2.5106368 2.5434691 2.5434691 :EIG00081: 2.5434691 2.7228114 2.7228114 2.7228114 2.7763595 :EIG00086: 2.8886520 2.8886520 2.8886520 2.9033790 2.9310557 :EIG00091: 2.9310557 2.9310557 ******************************************************** :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 0.569100 0.599536 2.00000000 :BAN00027: 27 0.571703 0.624611 2.00000000 :BAN00028: 28 0.572592 0.625583 2.00000000 :BAN00029: 29 0.600824 0.683381 2.00000000 :BAN00030: 30 0.613787 0.684380 2.00000000 :BAN00031: 31 0.617598 0.689134 2.00000000 :BAN00032: 32 0.653885 0.721483 2.00000000 :BAN00033: 33 0.670915 0.721483 2.00000000 :BAN00034: 34 0.671487 0.730380 2.00000000 :BAN00035: 35 0.692566 0.737422 2.00000000 :BAN00036: 36 0.692903 0.740186 2.00000000 :BAN00037: 37 0.747575 0.786633 0.00000000 :BAN00038: 38 0.752666 0.788075 0.00000000 :BAN00039: 39 0.777121 0.883282 0.00000000 :BAN00040: 40 0.777668 0.973831 0.00000000 :BAN00041: 41 0.899131 1.152157 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74019 :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 = 0.81479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4218 2.5907 2.1601 0.0000 0.0000 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 -3.1473 0.0001 -3.1453 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4662 0.3721 6.1726 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.645319 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1500 0.0004 -3.1490 0.0002 -3.1483 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5993 :VZZ002: EFG INSIDE SPHERE 2 = -3.242279 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.336413145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.533 0.000 0.000 -102.533 :1S 001: 1S -513.046490021 Ry :2S 001: 2S -58.978889964 Ry :2PP001: 2P* -50.680431415 Ry :2P 001: 2P -49.763062478 Ry :3S 001: 3S -5.640130630 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.310 0.000 0.000 177.310 :1S 002: 1S -130.049947324 Ry :2S 002: 2S -9.057712595 Ry :2PP002: 2P* -5.858772495 Ry :2P 002: 2P -5.811282861 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249125 0.000000 14883.081370 14889.330495 :RTO002: 2 7.326382 0.000000 1886.295140 1893.621522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6699401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6925739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0000173 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.576D-05 0.956D-05 0.127D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63141 DISTAN 0.0000165 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000055 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7233 Expected 0.7071 Next 0.3690 All 0.7577 :INFO : Bounds 0.187D+00 0.200D+00 0.271D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 3.237 RED 0.723 PRED 0.707 NEXT 0.369 :INFO : DMIXM and Projections 0.187D+00 0.369D+00 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.437D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.943D-04 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6925615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.619 0.000 0.000 11.619 partial forces :FOR002: 2.ATOM 7.921 0.000 0.000 -7.921 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.708 6.708 6.708 partial forces :FCA002: 2.ATOM -4.573 -4.573 -4.573 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.708232420 6.708232420 6.708232420 partial forces :FGL002: 2.ATOM -4.573191238 -4.573191238 -4.573191238 partial forces ------- FeSi.scf0 -------- --------- :ITE504:504. 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 = 0.64196E+00 :EFG001: EFG = 2.79526 *10**21 V / m**2 V20 TOT/SRF= 2.42077 0.10863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39763 0.00000 0.00000 -1.39763 0.00000 0.00000 0.00000 -1.39763 0.00000 0.00000 -1.39763 0.00000 0.00000 0.00000 2.79526 0.00000 0.00000 2.79526 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 = 0.38481E+00 :EFG002: EFG = -3.08087 *10**21 V / m**2 V20 TOT/SRF= -2.66811 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54044 0.00000 0.00000 1.54044 0.00000 0.00000 0.00000 1.54044 0.00000 0.00000 1.54044 0.00000 0.00000 0.00000 -3.08087 0.00000 0.00000 -3.08087 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 114.340 0.000 0.000 114.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.124 0.000 0.000 -185.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606533E-03 :DEN : DENSITY INTEGRALS = -5375.640000 (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 -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERY:v0,v0c,v0x -0.84019 0.00000 -0.84019 v5,v5c,v5x -0.84019 0.00000 -0.84019 :VZERX:v0,v0c,v0x 0.14052 0.96532 -0.82480 v5,v5c,v5x 0.14052 0.96532 -0.82480 ------- 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: -3.1590879 -3.1590879 -3.1590879 -3.1550961 -3.1446256 :EIG00006: -3.1446256 -3.1446256 -3.1409481 -3.1409481 -3.1395932 :EIG00011: -3.1395932 -3.1395932 -0.1815758 0.2045827 0.2045827 :EIG00016: 0.2045827 0.4031856 0.4031856 0.4031856 0.5099097 :EIG00021: 0.5099097 0.5099097 0.5375336 0.5572539 0.5572539 :EIG00026: 0.5738098 0.5738098 0.5738098 0.6175969 0.6175969 :EIG00031: 0.6175969 0.7214834 0.7214834 0.7214834 0.7318141 :EIG00036: 0.7318141 0.7859611 0.7859611 0.7859611 0.9738351 :EIG00041: 0.9738351 0.9738351 1.0153560 1.0153560 1.0600452 :EIG00046: 1.0600452 1.0600452 1.1730759 1.2531824 1.2531824 :EIG00051: 1.2531824 1.3936771 1.3936771 1.3936771 1.4905173 :EIG00056: 1.5382150 1.5426714 1.5426714 1.5426714 1.8747135 :EIG00061: 1.8747135 2.0495390 2.0495390 2.0495390 2.1078548 :EIG00066: 2.1495317 2.1495317 2.2018581 2.2018581 2.2018581 :EIG00071: 2.3174079 2.3174079 2.3174079 2.4747948 2.4747948 :EIG00076: 2.4747948 2.5106378 2.5106378 2.5434683 2.5434684 :EIG00081: 2.5434684 2.7228109 2.7228109 2.7228109 2.7763584 :EIG00086: 2.8886529 2.8886529 2.8886529 2.9033816 2.9310576 :EIG00091: 2.9310576 2.9310576 ******************************************************** :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 0.569100 0.599535 2.00000000 :BAN00027: 27 0.571703 0.624613 2.00000000 :BAN00028: 28 0.572592 0.625585 2.00000000 :BAN00029: 29 0.600824 0.683378 2.00000000 :BAN00030: 30 0.613788 0.684377 2.00000000 :BAN00031: 31 0.617597 0.689133 2.00000000 :BAN00032: 32 0.653887 0.721483 2.00000000 :BAN00033: 33 0.670916 0.721483 2.00000000 :BAN00034: 34 0.671488 0.730377 2.00000000 :BAN00035: 35 0.692570 0.737421 2.00000000 :BAN00036: 36 0.692905 0.740188 2.00000000 :BAN00037: 37 0.747577 0.786635 0.00000000 :BAN00038: 38 0.752668 0.788077 0.00000000 :BAN00039: 39 0.777121 0.883284 0.00000000 :BAN00040: 40 0.777669 0.973835 0.00000000 :BAN00041: 41 0.899131 1.152159 0.00000000 Energy to separate low and high energystates: -0.23158 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74019 :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 = 0.81479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1727 0.0240 2.1532 4.2914 0.0000 1.4218 2.5908 2.1601 0.0000 0.0000 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 -3.1473 0.0001 -3.1453 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2245 0.4662 0.3721 6.1726 0.6279 0.0240 0.5274 :VZZ001: EFG INSIDE SPHERE 1 = 2.647141 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840755 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1576 0.0137 0.3398 0.5771 0.0000 0.0328 0.0523 0.0725 0.0000 0.0000 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 -3.1509 0.0005 -3.1500 0.0004 -3.1490 0.0002 -3.1483 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 0.2187 0.9163 0.4310 0.1572 0.5675 0.0136 0.5993 :VZZ002: EFG INSIDE SPHERE 2 = -3.242315 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.336359497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1492647408 = 26.2707823258 sum_i Sigma_oo(i)*n(i)/2= 81.6216562981 *n/2= 81.7364312747 :EORB -1.0546076017 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.673 0.000 0.000 -102.673 :1S 001: 1S -513.046493336 Ry :2S 001: 2S -58.978890887 Ry :2PP001: 2P* -50.680432701 Ry :2P 001: 2P -49.763063732 Ry :3S 001: 3S -5.640129527 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.227 0.000 0.000 177.227 :1S 002: 1S -130.049932015 Ry :2S 002: 2S -9.057705699 Ry :2PP002: 2P* -5.858764999 Ry :2P 002: 2P -5.811275392 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249133 0.000000 14883.081418 14889.330551 :RTO002: 2 7.326370 0.000000 1886.295082 1893.621453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6699475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6925620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000153 for atom 1 spin 1) 0.0000090 :BIG check (qbig,qrms,qtot) 0.510D-05 0.778D-05 0.904D-05 ****************************************************** * 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 6.63146 DISTAN 0.0000083 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000051 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.7417 Expected 0.3690 Next 0.2050 All 0.8515 :INFO : Bounds 0.219D+00 0.200D+00 0.488D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 0.742 PRED 0.369 NEXT 0.205 :INFO : DMIXM and Projections 0.200D+00 0.205D+00 :DIRP : |BROYD|= 0.325D-04 |PRATT|= 0.230D-04 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.829D-04 |PRATT|= 0.857D-04 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6925435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.667 0.000 0.000 11.667 partial forces :FOR002: 2.ATOM 7.897 0.000 0.000 -7.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.736 6.736 6.736 partial forces :FCA002: 2.ATOM -4.559 -4.559 -4.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.735945231 6.735945231 6.735945231 partial forces :FGL002: 2.ATOM -4.559334832 -4.559334832 -4.559334832 partial forces