------- FeSi.scf0 -------- --------- :ITE599:599. 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 = 2.83451 *10**21 V / m**2 V20 TOT/SRF= 2.45476 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41726 0.00000 0.00000 -1.41726 0.00000 0.00000 0.00000 -1.41726 0.00000 0.00000 -1.41726 0.00000 0.00000 0.00000 2.83451 0.00000 0.00000 2.83451 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 = 0.38485E+00 :EFG002: EFG = -3.07506 *10**21 V / m**2 V20 TOT/SRF= -2.66308 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 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 -3.07506 0.00000 0.00000 -3.07506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.530 0.000 0.000 115.530 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.846 0.000 0.000 -185.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607540E-03 :DEN : DENSITY INTEGRALS = -5375.619200 (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 0.14054 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594007 -3.1594007 -3.1594007 -3.1554113 -3.1447821 :EIG00006: -3.1447821 -3.1447821 -3.1411051 -3.1411051 -3.1397517 :EIG00011: -3.1397517 -3.1397517 -0.1815688 0.2045803 0.2045803 :EIG00016: 0.2045803 0.4031634 0.4031634 0.4031634 0.5098065 :EIG00021: 0.5098065 0.5098065 0.5373843 0.5571408 0.5571408 :EIG00026: 0.5737080 0.5737080 0.5737080 0.6175259 0.6175259 :EIG00031: 0.6175259 0.7213388 0.7213388 0.7213388 0.7317001 :EIG00036: 0.7317001 0.7857624 0.7857624 0.7857624 0.9737338 :EIG00041: 0.9737338 0.9737338 1.0152650 1.0152650 1.0599954 :EIG00046: 1.0599954 1.0599954 1.1730467 1.2531544 1.2531544 :EIG00051: 1.2531544 1.3936813 1.3936813 1.3936813 1.4904854 :EIG00056: 1.5382110 1.5426603 1.5426603 1.5426603 1.8747211 :EIG00061: 1.8747211 2.0495281 2.0495281 2.0495281 2.1078246 :EIG00066: 2.1495353 2.1495353 2.2018637 2.2018637 2.2018637 :EIG00071: 2.3174158 2.3174158 2.3174158 2.4748010 2.4748010 :EIG00076: 2.4748010 2.5106502 2.5106502 2.5434666 2.5434666 :EIG00081: 2.5434666 2.7228024 2.7228024 2.7228024 2.7763874 :EIG00086: 2.8886190 2.8886190 2.8886190 2.9033545 2.9310409 :EIG00091: 2.9310409 2.9310409 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568986 0.599454 2.00000000 :BAN00027: 27 0.571595 0.624465 2.00000000 :BAN00028: 28 0.572481 0.625435 2.00000000 :BAN00029: 29 0.600725 0.683274 2.00000000 :BAN00030: 30 0.613713 0.684279 2.00000000 :BAN00031: 31 0.617526 0.689001 2.00000000 :BAN00032: 32 0.653725 0.721339 2.00000000 :BAN00033: 33 0.670778 0.721339 2.00000000 :BAN00034: 34 0.671351 0.730262 2.00000000 :BAN00035: 35 0.692383 0.737284 2.00000000 :BAN00036: 36 0.692746 0.740019 2.00000000 :BAN00037: 37 0.747384 0.786475 0.00000000 :BAN00038: 38 0.752484 0.787918 0.00000000 :BAN00039: 39 0.776955 0.883160 0.00000000 :BAN00040: 40 0.777503 0.973734 0.00000000 :BAN00041: 41 0.899010 1.152150 0.00000000 Energy to separate low and high energystates: -0.23157 :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 = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1725 0.0240 2.1532 4.2915 0.0000 1.4231 2.5917 2.1577 0.0000 0.0000 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 -3.1455 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 0.4662 0.3720 6.1724 0.6277 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.662330 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9168 0.1577 0.0137 0.3397 0.5771 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: 0.7496 0.2189 0.9163 0.4308 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.234927 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347575280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1869588218 = 26.2777462451 sum_i Sigma_oo(i)*n(i)/2= 81.6568438334 *n/2= 81.773516156 :EORB -1.05442850027 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.922 0.000 0.000 -103.922 :1S 001: 1S -513.046734049 Ry :2S 001: 2S -58.979179616 Ry :2PP001: 2P* -50.680717005 Ry :2P 001: 2P -49.763348393 Ry :3S 001: 3S -5.640349504 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.810 0.000 0.000 177.810 :1S 002: 1S -130.049913503 Ry :2S 002: 2S -9.057682299 Ry :2PP002: 2P* -5.858741789 Ry :2P 002: 2P -5.811252162 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249232 0.000000 14883.082930 14889.332161 :RTO002: 2 7.325413 0.000000 1886.295148 1893.620561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6705038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DIS : CHARGE DISTANCE ( 0.0000939 for atom 1 spin 1) 0.0000790 :BIG check (qbig,qrms,qtot) 0.313D-04 0.568D-04 0.790D-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 6.63406 DISTAN 0.0000382 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000184 :REDuction and DMIX in Broyd: 1.0998 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.608 0.000 0.000 11.608 partial forces :FOR002: 2.ATOM 8.036 0.000 0.000 -8.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.702 6.702 6.702 partial forces :FCA002: 2.ATOM -4.640 -4.640 -4.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.701881567 6.701881567 6.701881567 partial forces :FGL002: 2.ATOM -4.639586516 -4.639586516 -4.639586516 partial forces ------- FeSi.scf0 -------- --------- :ITE600:600. 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 = 2.83406 *10**21 V / m**2 V20 TOT/SRF= 2.45437 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41703 0.00000 0.00000 -1.41703 0.00000 0.00000 0.00000 -1.41703 0.00000 0.00000 -1.41703 0.00000 0.00000 0.00000 2.83406 0.00000 0.00000 2.83406 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 = 0.38485E+00 :EFG002: EFG = -3.07502 *10**21 V / m**2 V20 TOT/SRF= -2.66305 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 1.53751 0.00000 0.00000 1.53751 0.00000 0.00000 0.00000 1.53751 0.00000 0.00000 1.53751 0.00000 0.00000 0.00000 -3.07502 0.00000 0.00000 -3.07502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.524 0.000 0.000 115.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.859 0.000 0.000 -185.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607551E-03 :DEN : DENSITY INTEGRALS = -5375.619480 (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 0.14054 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: -3.1593967 -3.1593967 -3.1593967 -3.1554072 -3.1447794 :EIG00006: -3.1447794 -3.1447794 -3.1411024 -3.1411024 -3.1397490 :EIG00011: -3.1397490 -3.1397490 -0.1815692 0.2045801 0.2045801 :EIG00016: 0.2045801 0.4031638 0.4031638 0.4031638 0.5098077 :EIG00021: 0.5098077 0.5098077 0.5373864 0.5571423 0.5571423 :EIG00026: 0.5737097 0.5737097 0.5737097 0.6175271 0.6175271 :EIG00031: 0.6175271 0.7213411 0.7213411 0.7213411 0.7317023 :EIG00036: 0.7317023 0.7857650 0.7857650 0.7857650 0.9737348 :EIG00041: 0.9737348 0.9737348 1.0152661 1.0152661 1.0599963 :EIG00046: 1.0599963 1.0599963 1.1730472 1.2531551 1.2531551 :EIG00051: 1.2531551 1.3936811 1.3936811 1.3936811 1.4904855 :EIG00056: 1.5382112 1.5426602 1.5426602 1.5426602 1.8747209 :EIG00061: 1.8747209 2.0495279 2.0495279 2.0495279 2.1078248 :EIG00066: 2.1495350 2.1495350 2.2018633 2.2018633 2.2018633 :EIG00071: 2.3174157 2.3174157 2.3174157 2.4748009 2.4748009 :EIG00076: 2.4748009 2.5106497 2.5106498 2.5434667 2.5434667 :EIG00081: 2.5434667 2.7228026 2.7228026 2.7228026 2.7763872 :EIG00086: 2.8886193 2.8886193 2.8886193 2.9033545 2.9310408 :EIG00091: 2.9310408 2.9310408 ******************************************************** :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 0.568988 0.599456 2.00000000 :BAN00027: 27 0.571596 0.624467 2.00000000 :BAN00028: 28 0.572483 0.625437 2.00000000 :BAN00029: 29 0.600727 0.683276 2.00000000 :BAN00030: 30 0.613714 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689003 2.00000000 :BAN00032: 32 0.653727 0.721341 2.00000000 :BAN00033: 33 0.670780 0.721341 2.00000000 :BAN00034: 34 0.671353 0.730264 2.00000000 :BAN00035: 35 0.692385 0.737287 2.00000000 :BAN00036: 36 0.692749 0.740021 2.00000000 :BAN00037: 37 0.747387 0.786477 0.00000000 :BAN00038: 38 0.752486 0.787920 0.00000000 :BAN00039: 39 0.776958 0.883161 0.00000000 :BAN00040: 40 0.777505 0.973735 0.00000000 :BAN00041: 41 0.899012 1.152150 0.00000000 Energy to separate low and high energystates: -0.23157 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1725 0.0240 2.1532 4.2915 0.0000 1.4231 2.5917 2.1577 0.0000 0.0000 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 -3.1455 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 0.4662 0.3720 6.1724 0.6277 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.662637 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: 0.7499 0.9168 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 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 0.2189 0.9163 0.4308 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.234922 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347438734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1869588218 = 26.2777462451 sum_i Sigma_oo(i)*n(i)/2= 81.6568438334 *n/2= 81.773516156 :EORB -1.05442850027 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.917 0.000 0.000 -103.917 :1S 001: 1S -513.046729043 Ry :2S 001: 2S -58.979174828 Ry :2PP001: 2P* -50.680712166 Ry :2P 001: 2P -49.763343559 Ry :3S 001: 3S -5.640346236 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.822 0.000 0.000 177.822 :1S 002: 1S -130.049915663 Ry :2S 002: 2S -9.057684019 Ry :2PP002: 2P* -5.858743540 Ry :2P 002: 2P -5.811253911 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249233 0.000000 14883.082892 14889.332125 :RTO002: 2 7.325431 0.000000 1886.295153 1893.620583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6705362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899508 :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= 12.6932754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000560 :DIS : CHARGE DISTANCE ( 0.0000779 for atom 1 spin 1) 0.0000669 :BIG check (qbig,qrms,qtot) 0.260D-04 0.480D-04 0.669D-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 6.63406 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9250 Expected 1.0000 Next 0.7203 All 0.9058 :INFO : Bounds 0.276D-01 0.200D+00 0.139D+00 0.276D-01 :DIRM : MEMORY 1/8 RESCALE 2.957 RED 0.925 PRED 1.000 NEXT 0.720 :INFO : DMIXM and Projections 0.276D-01 0.720D+00 :DIRP : |BROYD|= 0.695D-04 |PRATT|= 0.129D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.395D-04 ANGLE= 0.5 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.607 0.000 0.000 11.607 partial forces :FOR002: 2.ATOM 8.037 0.000 0.000 -8.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.701 6.701 6.701 partial forces :FCA002: 2.ATOM -4.640 -4.640 -4.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.701304217 6.701304217 6.701304217 partial forces :FGL002: 2.ATOM -4.640163866 -4.640163866 -4.640163866 partial forces ------- FeSi.scf0 -------- --------- :ITE601:601. 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 = 2.83148 *10**21 V / m**2 V20 TOT/SRF= 2.45214 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41574 0.00000 0.00000 -1.41574 0.00000 0.00000 0.00000 -1.41574 0.00000 0.00000 -1.41574 0.00000 0.00000 0.00000 2.83148 0.00000 0.00000 2.83148 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 = 0.38484E+00 :EFG002: EFG = -3.07483 *10**21 V / m**2 V20 TOT/SRF= -2.66288 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 1.53742 0.00000 0.00000 1.53742 0.00000 0.00000 0.00000 1.53742 0.00000 0.00000 1.53742 0.00000 0.00000 0.00000 -3.07483 0.00000 0.00000 -3.07483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.491 0.000 0.000 115.491 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.931 0.000 0.000 -185.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607611E-03 :DEN : DENSITY INTEGRALS = -5375.620752 (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 0.14054 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: -3.1593766 -3.1593766 -3.1593766 -3.1553870 -3.1447673 :EIG00006: -3.1447673 -3.1447673 -3.1410902 -3.1410902 -3.1397368 :EIG00011: -3.1397368 -3.1397368 -0.1815707 0.2045792 0.2045792 :EIG00016: 0.2045792 0.4031658 0.4031658 0.4031658 0.5098132 :EIG00021: 0.5098132 0.5098132 0.5373968 0.5571495 0.5571495 :EIG00026: 0.5737179 0.5737179 0.5737179 0.6175327 0.6175327 :EIG00031: 0.6175327 0.7213522 0.7213522 0.7213522 0.7317122 :EIG00036: 0.7317122 0.7857777 0.7857777 0.7857777 0.9737399 :EIG00041: 0.9737399 0.9737399 1.0152714 1.0152714 1.0600003 :EIG00046: 1.0600003 1.0600003 1.1730495 1.2531584 1.2531584 :EIG00051: 1.2531584 1.3936799 1.3936799 1.3936799 1.4904862 :EIG00056: 1.5382121 1.5426598 1.5426598 1.5426598 1.8747197 :EIG00061: 1.8747197 2.0495269 2.0495269 2.0495269 2.1078259 :EIG00066: 2.1495333 2.1495333 2.2018611 2.2018611 2.2018611 :EIG00071: 2.3174153 2.3174154 2.3174154 2.4748007 2.4748007 :EIG00076: 2.4748007 2.5106474 2.5106474 2.5434673 2.5434673 :EIG00081: 2.5434673 2.7228032 2.7228032 2.7228032 2.7763862 :EIG00086: 2.8886211 2.8886211 2.8886211 2.9033546 2.9310404 :EIG00091: 2.9310404 2.9310404 ******************************************************** :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 0.568997 0.599462 2.00000000 :BAN00027: 27 0.571605 0.624478 2.00000000 :BAN00028: 28 0.572491 0.625448 2.00000000 :BAN00029: 29 0.600734 0.683285 2.00000000 :BAN00030: 30 0.613719 0.684289 2.00000000 :BAN00031: 31 0.617533 0.689013 2.00000000 :BAN00032: 32 0.653738 0.721352 2.00000000 :BAN00033: 33 0.670790 0.721352 2.00000000 :BAN00034: 34 0.671363 0.730274 2.00000000 :BAN00035: 35 0.692398 0.737297 2.00000000 :BAN00036: 36 0.692760 0.740033 2.00000000 :BAN00037: 37 0.747400 0.786488 0.00000000 :BAN00038: 38 0.752498 0.787931 0.00000000 :BAN00039: 39 0.776969 0.883169 0.00000000 :BAN00040: 40 0.777517 0.973740 0.00000000 :BAN00041: 41 0.899020 1.152149 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1724 0.0240 2.1532 4.2915 0.0000 1.4231 2.5917 2.1576 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.4662 0.3720 6.1724 0.6277 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.664380 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 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 -3.1502 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 0.2189 0.9163 0.4308 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.234900 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346794201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1869588218 = 26.2777462451 sum_i Sigma_oo(i)*n(i)/2= 81.6568438334 *n/2= 81.773516156 :EORB -1.05442850027 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.884 0.000 0.000 -103.884 :1S 001: 1S -513.046706029 Ry :2S 001: 2S -58.979152680 Ry :2PP001: 2P* -50.680689805 Ry :2P 001: 2P -49.763321219 Ry :3S 001: 3S -5.640330802 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.887 0.000 0.000 177.887 :1S 002: 1S -130.049926690 Ry :2S 002: 2S -9.057692775 Ry :2PP002: 2P* -5.858752452 Ry :2P 002: 2P -5.811262813 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249241 0.000000 14883.082721 14889.331962 :RTO002: 2 7.325517 0.000000 1886.295175 1893.620693 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6706898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0000380 for atom 1 spin 1) 0.0000272 :BIG check (qbig,qrms,qtot) 0.127D-04 0.207D-04 0.272D-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 6.63405 DISTAN 0.0000265 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000114 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7096 Expected 0.7203 Next 0.9478 All 0.6913 :INFO : Bounds 0.399D-01 0.200D+00 0.106D+00 0.399D-01 :DIRM : MEMORY 2/8 RESCALE 2.912 RED 0.710 PRED 0.720 NEXT 0.948 :INFO : DMIXM and Projections 0.399D-01 0.948D+00 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.135D-04 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.828D-04 |PRATT|= 0.394D-04 ANGLE= 5.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.607 0.000 0.000 11.607 partial forces :FOR002: 2.ATOM 8.044 0.000 0.000 -8.044 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.701 6.701 6.701 partial forces :FCA002: 2.ATOM -4.644 -4.644 -4.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.701304217 6.701304217 6.701304217 partial forces :FGL002: 2.ATOM -4.644205318 -4.644205318 -4.644205318 partial forces ------- FeSi.scf0 -------- --------- :ITE602:602. 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 = 2.83037 *10**21 V / m**2 V20 TOT/SRF= 2.45117 0.10887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41518 0.00000 0.00000 -1.41518 0.00000 0.00000 0.00000 -1.41518 0.00000 0.00000 -1.41518 0.00000 0.00000 0.00000 2.83037 0.00000 0.00000 2.83037 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 = 0.38484E+00 :EFG002: EFG = -3.07474 *10**21 V / m**2 V20 TOT/SRF= -2.66280 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 1.53737 0.00000 0.00000 1.53737 0.00000 0.00000 0.00000 1.53737 0.00000 0.00000 1.53737 0.00000 0.00000 0.00000 -3.07474 0.00000 0.00000 -3.07474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.476 0.000 0.000 115.476 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.961 0.000 0.000 -185.961 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607640E-03 :DEN : DENSITY INTEGRALS = -5375.620622 (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 0.14054 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: -3.1593743 -3.1593743 -3.1593743 -3.1553847 -3.1447685 :EIG00006: -3.1447685 -3.1447685 -3.1410915 -3.1410915 -3.1397380 :EIG00011: -3.1397380 -3.1397380 -0.1815710 0.2045789 0.2045789 :EIG00016: 0.2045789 0.4031659 0.4031659 0.4031659 0.5098133 :EIG00021: 0.5098133 0.5098133 0.5373978 0.5571498 0.5571498 :EIG00026: 0.5737175 0.5737175 0.5737175 0.6175321 0.6175321 :EIG00031: 0.6175321 0.7213524 0.7213524 0.7213524 0.7317112 :EIG00036: 0.7317112 0.7857783 0.7857783 0.7857783 0.9737400 :EIG00041: 0.9737400 0.9737400 1.0152712 1.0152712 1.0599995 :EIG00046: 1.0599995 1.0599995 1.1730495 1.2531587 1.2531587 :EIG00051: 1.2531587 1.3936797 1.3936797 1.3936797 1.4904861 :EIG00056: 1.5382122 1.5426592 1.5426592 1.5426592 1.8747193 :EIG00061: 1.8747193 2.0495265 2.0495265 2.0495265 2.1078261 :EIG00066: 2.1495330 2.1495330 2.2018606 2.2018606 2.2018606 :EIG00071: 2.3174152 2.3174152 2.3174152 2.4748005 2.4748005 :EIG00076: 2.4748005 2.5106470 2.5106470 2.5434672 2.5434672 :EIG00081: 2.5434672 2.7228031 2.7228031 2.7228031 2.7763861 :EIG00086: 2.8886209 2.8886209 2.8886209 2.9033543 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :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 0.568997 0.599462 2.00000000 :BAN00027: 27 0.571605 0.624478 2.00000000 :BAN00028: 28 0.572491 0.625448 2.00000000 :BAN00029: 29 0.600734 0.683284 2.00000000 :BAN00030: 30 0.613719 0.684288 2.00000000 :BAN00031: 31 0.617532 0.689013 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670790 0.721352 2.00000000 :BAN00034: 34 0.671363 0.730273 2.00000000 :BAN00035: 35 0.692399 0.737297 2.00000000 :BAN00036: 36 0.692760 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786488 0.00000000 :BAN00038: 38 0.752499 0.787931 0.00000000 :BAN00039: 39 0.776969 0.883169 0.00000000 :BAN00040: 40 0.777517 0.973740 0.00000000 :BAN00041: 41 0.899020 1.152148 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1724 0.0240 2.1532 4.2915 0.0000 1.4231 2.5917 2.1576 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.4662 0.3720 6.1724 0.6277 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.665137 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 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 -3.1502 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 0.2189 0.9163 0.4308 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.234913 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999999 :SUM : SUM OF EIGENVALUES = -51.346799285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1869588218 = 26.2777462451 sum_i Sigma_oo(i)*n(i)/2= 81.6568438334 *n/2= 81.773516156 :EORB -1.05442850027 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.869 0.000 0.000 -103.869 :1S 001: 1S -513.046707757 Ry :2S 001: 2S -58.979153996 Ry :2PP001: 2P* -50.680691191 Ry :2P 001: 2P -49.763322599 Ry :3S 001: 3S -5.640330888 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.915 0.000 0.000 177.915 :1S 002: 1S -130.049928758 Ry :2S 002: 2S -9.057694362 Ry :2PP002: 2P* -5.858754072 Ry :2P 002: 2P -5.811264431 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249237 0.000000 14883.082738 14889.331975 :RTO002: 2 7.325523 0.000000 1886.295180 1893.620704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6706906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000340 for atom 1 spin 1) 0.0000238 :BIG check (qbig,qrms,qtot) 0.113D-04 0.183D-04 0.238D-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 6.63405 DISTAN 0.0000235 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000102 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8885 Expected 0.9478 Next 0.2509 All 0.8911 :INFO : Bounds 0.448D-01 0.200D+00 0.399D+00 0.448D-01 :DIRM : MEMORY 3/8 RESCALE 2.893 RED 0.889 PRED 0.948 NEXT 0.251 :INFO : DMIXM and Projections 0.448D-01 0.251D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.133D-04 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.616D-03 |PRATT|= 0.394D-04 ANGLE= 4.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.607 0.000 0.000 11.607 partial forces :FOR002: 2.ATOM 8.046 0.000 0.000 -8.046 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.701 6.701 6.701 partial forces :FCA002: 2.ATOM -4.645 -4.645 -4.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.701304217 6.701304217 6.701304217 partial forces :FGL002: 2.ATOM -4.645360018 -4.645360018 -4.645360018 partial forces ------- FeSi.scf0 -------- --------- :ITE603:603. 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 = 2.82225 *10**21 V / m**2 V20 TOT/SRF= 2.44414 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41113 0.00000 0.00000 -1.41113 0.00000 0.00000 0.00000 -1.41113 0.00000 0.00000 -1.41113 0.00000 0.00000 0.00000 2.82225 0.00000 0.00000 2.82225 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 = 0.38484E+00 :EFG002: EFG = -3.07403 *10**21 V / m**2 V20 TOT/SRF= -2.66219 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 1.53701 0.00000 0.00000 1.53701 0.00000 0.00000 0.00000 1.53701 0.00000 0.00000 1.53701 0.00000 0.00000 0.00000 -3.07403 0.00000 0.00000 -3.07403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.361 0.000 0.000 115.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.186 0.000 0.000 -186.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607865E-03 :DEN : DENSITY INTEGRALS = -5375.619408 (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 0.14054 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: -3.1593602 -3.1593602 -3.1593602 -3.1553704 -3.1447799 :EIG00006: -3.1447799 -3.1447799 -3.1411030 -3.1411030 -3.1397493 :EIG00011: -3.1397493 -3.1397493 -0.1815728 0.2045768 0.2045768 :EIG00016: 0.2045768 0.4031662 0.4031662 0.4031662 0.5098133 :EIG00021: 0.5098133 0.5098133 0.5374035 0.5571508 0.5571508 :EIG00026: 0.5737134 0.5737134 0.5737134 0.6175265 0.6175265 :EIG00031: 0.6175265 0.7213520 0.7213520 0.7213520 0.7317015 :EIG00036: 0.7317015 0.7857808 0.7857808 0.7857808 0.9737402 :EIG00041: 0.9737402 0.9737402 1.0152691 1.0152691 1.0599933 :EIG00046: 1.0599933 1.0599933 1.1730491 1.2531598 1.2531598 :EIG00051: 1.2531598 1.3936784 1.3936784 1.3936784 1.4904853 :EIG00056: 1.5382127 1.5426546 1.5426546 1.5426546 1.8747169 :EIG00061: 1.8747169 2.0495234 2.0495234 2.0495234 2.1078272 :EIG00066: 2.1495313 2.1495313 2.2018572 2.2018572 2.2018572 :EIG00071: 2.3174140 2.3174140 2.3174140 2.4747994 2.4747994 :EIG00076: 2.4747994 2.5106444 2.5106444 2.5434667 2.5434667 :EIG00081: 2.5434667 2.7228018 2.7228018 2.7228018 2.7763855 :EIG00086: 2.8886196 2.8886196 2.8886196 2.9033525 2.9310373 :EIG00091: 2.9310373 2.9310373 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624479 2.00000000 :BAN00028: 28 0.572490 0.625449 2.00000000 :BAN00029: 29 0.600730 0.683276 2.00000000 :BAN00030: 30 0.613717 0.684279 2.00000000 :BAN00031: 31 0.617526 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730264 2.00000000 :BAN00035: 35 0.692402 0.737292 2.00000000 :BAN00036: 36 0.692759 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786489 0.00000000 :BAN00038: 38 0.752499 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152145 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4446 6.1724 0.0240 2.1532 4.2915 0.0000 1.4231 2.5918 2.1575 0.0000 0.0000 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 -3.1455 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 0.4662 0.3720 6.1724 0.6277 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.670655 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5771 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 -3.1502 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 0.2189 0.9163 0.4308 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235017 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.346943373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1869588218 = 26.2777462451 sum_i Sigma_oo(i)*n(i)/2= 81.6568438334 *n/2= 81.773516156 :EORB -1.05442850027 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.756 0.000 0.000 -103.756 :1S 001: 1S -513.046724829 Ry :2S 001: 2S -58.979167856 Ry :2PP001: 2P* -50.680705610 Ry :2P 001: 2P -49.763336966 Ry :3S 001: 3S -5.640334217 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.119 0.000 0.000 178.119 :1S 002: 1S -130.049942532 Ry :2S 002: 2S -9.057704954 Ry :2PP002: 2P* -5.858764884 Ry :2P 002: 2P -5.811275229 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249205 0.000000 14883.082891 14889.332096 :RTO002: 2 7.325557 0.000000 1886.295213 1893.620769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6706705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000045 for atom 1 spin 1) 0.0000035 :BIG check (qbig,qrms,qtot) 0.150D-05 0.259D-05 0.353D-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 6.63407 DISTAN 0.0000049 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000025 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2257 Expected 0.2509 Next 0.9948 All 0.2379 :INFO : Bounds 0.896D-01 0.200D+00 0.101D+00 0.896D-01 :DIRM : MEMORY 4/8 RESCALE 2.923 RED 0.226 PRED 0.251 NEXT 0.995 :INFO : DMIXM and Projections 0.896D-01 0.995D+00 :DIRP : |BROYD|= 0.621D-05 |PRATT|= 0.562D-05 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.205D-04 |PRATT|= 0.188D-04 ANGLE= 10.9 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.721334 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.605 0.000 0.000 11.605 partial forces :FOR002: 2.ATOM 8.067 0.000 0.000 -8.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.700 6.700 6.700 partial forces :FCA002: 2.ATOM -4.657 -4.657 -4.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.700149516 6.700149516 6.700149516 partial forces :FGL002: 2.ATOM -4.657484373 -4.657484373 -4.657484373 partial forces ------- FeSi.scf0 -------- --------- :ITE604:604. 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 = 2.82242 *10**21 V / m**2 V20 TOT/SRF= 2.44429 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41121 0.00000 0.00000 -1.41121 0.00000 0.00000 0.00000 -1.41121 0.00000 0.00000 -1.41121 0.00000 0.00000 0.00000 2.82242 0.00000 0.00000 2.82242 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 = 0.38484E+00 :EFG002: EFG = -3.07401 *10**21 V / m**2 V20 TOT/SRF= -2.66217 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 1.53700 0.00000 0.00000 1.53700 0.00000 0.00000 0.00000 1.53700 0.00000 0.00000 1.53700 0.00000 0.00000 0.00000 -3.07401 0.00000 0.00000 -3.07401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.358 0.000 0.000 115.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.186 0.000 0.000 -186.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607882E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607882E-03 :DEN : DENSITY INTEGRALS = -5375.619463 (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 0.14054 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: -3.1593602 -3.1593602 -3.1593602 -3.1553704 -3.1447796 :EIG00006: -3.1447796 -3.1447796 -3.1411026 -3.1411026 -3.1397489 :EIG00011: -3.1397489 -3.1397489 -0.1815728 0.2045768 0.2045768 :EIG00016: 0.2045768 0.4031662 0.4031662 0.4031662 0.5098133 :EIG00021: 0.5098133 0.5098133 0.5374035 0.5571509 0.5571509 :EIG00026: 0.5737135 0.5737135 0.5737135 0.6175266 0.6175266 :EIG00031: 0.6175266 0.7213522 0.7213522 0.7213522 0.7317018 :EIG00036: 0.7317018 0.7857810 0.7857810 0.7857810 0.9737402 :EIG00041: 0.9737402 0.9737402 1.0152692 1.0152692 1.0599935 :EIG00046: 1.0599935 1.0599935 1.1730491 1.2531599 1.2531599 :EIG00051: 1.2531599 1.3936784 1.3936784 1.3936784 1.4904854 :EIG00056: 1.5382127 1.5426547 1.5426547 1.5426547 1.8747169 :EIG00061: 1.8747169 2.0495234 2.0495234 2.0495234 2.1078272 :EIG00066: 2.1495313 2.1495313 2.2018573 2.2018573 2.2018573 :EIG00071: 2.3174140 2.3174141 2.3174141 2.4747994 2.4747994 :EIG00076: 2.4747994 2.5106445 2.5106445 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228019 2.7228019 2.7228019 2.7763855 :EIG00086: 2.8886196 2.8886196 2.8886196 2.9033524 2.9310373 :EIG00091: 2.9310373 2.9310373 ******************************************************** :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 0.568996 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624479 2.00000000 :BAN00028: 28 0.572490 0.625449 2.00000000 :BAN00029: 29 0.600730 0.683276 2.00000000 :BAN00030: 30 0.613717 0.684279 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730264 2.00000000 :BAN00035: 35 0.692402 0.737293 2.00000000 :BAN00036: 36 0.692760 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786490 0.00000000 :BAN00038: 38 0.752499 0.787933 0.00000000 :BAN00039: 39 0.776966 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152145 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.3723 6.1719 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.683685 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235904 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347927050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.754 0.000 0.000 -103.754 :1S 001: 1S -513.046723873 Ry :2S 001: 2S -58.979167165 Ry :2PP001: 2P* -50.680704879 Ry :2P 001: 2P -49.763336238 Ry :3S 001: 3S -5.640333964 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.118 0.000 0.000 178.118 :1S 002: 1S -130.049942008 Ry :2S 002: 2S -9.057704715 Ry :2PP002: 2P* -5.858764625 Ry :2P 002: 2P -5.811274971 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249384 0.000000 14883.082879 14889.332262 :RTO002: 2 7.325609 0.000000 1886.295211 1893.620820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001369 :DIS : CHARGE DISTANCE ( 0.0004331 for atom 1 spin 1) 0.0002850 :BIG check (qbig,qrms,qtot) 0.144D-03 0.227D-03 0.285D-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 6.63407 DISTAN 0.0000676 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000657 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 21.2993 Expected 0.9948 Next 0.0387 All 25.8086 :INFO : Bounds 0.448D-01 0.200D+00 0.258D+01 0.448D-01 :DIRM : MEMORY 5/8 RESCALE 3.061 RED 21.299 PRED 0.995 NEXT 0.039 :INFO : DMIXM and Projections 0.448D-01 0.387D-01 :DIRP : |BROYD|= 0.487D-05 |PRATT|= 0.405D-04 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.146D-04 |PRATT|= 0.243D-03 ANGLE= 95.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.604 0.000 0.000 11.604 partial forces :FOR002: 2.ATOM 8.068 0.000 0.000 -8.068 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.700 6.700 6.700 partial forces :FCA002: 2.ATOM -4.658 -4.658 -4.658 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.699572166 6.699572166 6.699572166 partial forces :FGL002: 2.ATOM -4.658061723 -4.658061723 -4.658061723 partial forces ------- FeSi.scf0 -------- --------- :ITE605:605. 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 = 2.82240 *10**21 V / m**2 V20 TOT/SRF= 2.44427 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41120 0.00000 0.00000 -1.41120 0.00000 0.00000 0.00000 -1.41120 0.00000 0.00000 -1.41120 0.00000 0.00000 0.00000 2.82240 0.00000 0.00000 2.82240 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 = 0.38484E+00 :EFG002: EFG = -3.07402 *10**21 V / m**2 V20 TOT/SRF= -2.66218 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 1.53701 0.00000 0.00000 1.53701 0.00000 0.00000 0.00000 1.53701 0.00000 0.00000 1.53701 0.00000 0.00000 0.00000 -3.07402 0.00000 0.00000 -3.07402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.361 0.000 0.000 115.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.184 0.000 0.000 -186.184 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607870E-03 :DEN : DENSITY INTEGRALS = -5375.619478 (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 0.14054 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: -3.1593601 -3.1593601 -3.1593601 -3.1553702 -3.1447794 :EIG00006: -3.1447794 -3.1447794 -3.1411024 -3.1411024 -3.1397487 :EIG00011: -3.1397487 -3.1397487 -0.1815728 0.2045768 0.2045768 :EIG00016: 0.2045768 0.4031662 0.4031662 0.4031662 0.5098134 :EIG00021: 0.5098134 0.5098134 0.5374036 0.5571510 0.5571510 :EIG00026: 0.5737137 0.5737137 0.5737137 0.6175268 0.6175268 :EIG00031: 0.6175268 0.7213523 0.7213523 0.7213523 0.7317020 :EIG00036: 0.7317020 0.7857811 0.7857811 0.7857811 0.9737403 :EIG00041: 0.9737403 0.9737403 1.0152692 1.0152692 1.0599936 :EIG00046: 1.0599936 1.0599936 1.1730492 1.2531599 1.2531599 :EIG00051: 1.2531599 1.3936784 1.3936784 1.3936784 1.4904854 :EIG00056: 1.5382127 1.5426547 1.5426547 1.5426547 1.8747169 :EIG00061: 1.8747169 2.0495235 2.0495235 2.0495235 2.1078272 :EIG00066: 2.1495313 2.1495313 2.2018573 2.2018573 2.2018573 :EIG00071: 2.3174140 2.3174140 2.3174141 2.4747994 2.4747994 :EIG00076: 2.4747994 2.5106445 2.5106445 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228019 2.7228019 2.7228019 2.7763855 :EIG00086: 2.8886196 2.8886196 2.8886196 2.9033525 2.9310373 :EIG00091: 2.9310373 2.9310373 ******************************************************** :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 0.568996 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624479 2.00000000 :BAN00028: 28 0.572490 0.625449 2.00000000 :BAN00029: 29 0.600731 0.683276 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730264 2.00000000 :BAN00035: 35 0.692402 0.737293 2.00000000 :BAN00036: 36 0.692760 0.740035 2.00000000 :BAN00037: 37 0.747401 0.786490 0.00000000 :BAN00038: 38 0.752499 0.787933 0.00000000 :BAN00039: 39 0.776967 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152145 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.3723 6.1719 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.683670 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235902 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347917725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.756 0.000 0.000 -103.756 :1S 001: 1S -513.046723669 Ry :2S 001: 2S -58.979166885 Ry :2PP001: 2P* -50.680704608 Ry :2P 001: 2P -49.763335967 Ry :3S 001: 3S -5.640333745 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.117 0.000 0.000 178.117 :1S 002: 1S -130.049942278 Ry :2S 002: 2S -9.057704843 Ry :2PP002: 2P* -5.858764763 Ry :2P 002: 2P -5.811275108 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249384 0.000000 14883.082878 14889.332262 :RTO002: 2 7.325610 0.000000 1886.295212 1893.620822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001373 :DIS : CHARGE DISTANCE ( 0.0004343 for atom 1 spin 1) 0.0002858 :BIG check (qbig,qrms,qtot) 0.145D-03 0.228D-03 0.286D-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 6.63407 DISTAN 0.0000676 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000658 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0012 Expected 0.0387 Next 0.0046 All 1.0020 :INFO : Bounds 0.447D-01 0.200D+00 0.217D+02 0.447D-01 :DIRM : MEMORY 6/8 RESCALE 3.173 RED 1.001 PRED 0.039 NEXT 0.005 :INFO : DMIXM and Projections 0.447D-01 0.462D-02 :DIRP : |BROYD|= 0.594D-04 |PRATT|= 0.419D-04 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.243D-03 ANGLE= 85.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.605 0.000 0.000 11.605 partial forces :FOR002: 2.ATOM 8.067 0.000 0.000 -8.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.700 6.700 6.700 partial forces :FCA002: 2.ATOM -4.657 -4.657 -4.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.700149516 6.700149516 6.700149516 partial forces :FGL002: 2.ATOM -4.657484373 -4.657484373 -4.657484373 partial forces ------- FeSi.scf0 -------- --------- :ITE606:606. 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 = 2.82407 *10**21 V / m**2 V20 TOT/SRF= 2.44572 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41204 0.00000 0.00000 -1.41204 0.00000 0.00000 0.00000 -1.41204 0.00000 0.00000 -1.41204 0.00000 0.00000 0.00000 2.82407 0.00000 0.00000 2.82407 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 = 0.38484E+00 :EFG002: EFG = -3.07383 *10**21 V / m**2 V20 TOT/SRF= -2.66202 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07383 0.00000 0.00000 -3.07383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.340 0.000 0.000 115.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.178 0.000 0.000 -186.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608024E-03 :DEN : DENSITY INTEGRALS = -5375.619702 (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 0.14054 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: -3.1593630 -3.1593630 -3.1593630 -3.1553731 -3.1447787 :EIG00006: -3.1447787 -3.1447787 -3.1411017 -3.1411017 -3.1397480 :EIG00011: -3.1397480 -3.1397480 -0.1815725 0.2045772 0.2045772 :EIG00016: 0.2045772 0.4031661 0.4031661 0.4031661 0.5098127 :EIG00021: 0.5098127 0.5098127 0.5374021 0.5571503 0.5571503 :EIG00026: 0.5737135 0.5737135 0.5737135 0.6175270 0.6175270 :EIG00031: 0.6175270 0.7213519 0.7213519 0.7213519 0.7317028 :EIG00036: 0.7317028 0.7857800 0.7857800 0.7857800 0.9737399 :EIG00041: 0.9737399 0.9737399 1.0152692 1.0152692 1.0599943 :EIG00046: 1.0599943 1.0599943 1.1730490 1.2531598 1.2531598 :EIG00051: 1.2531598 1.3936787 1.3936787 1.3936787 1.4904854 :EIG00056: 1.5382127 1.5426553 1.5426553 1.5426553 1.8747174 :EIG00061: 1.8747174 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495316 2.1495316 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174143 2.3174143 2.3174143 2.4747996 2.4747996 :EIG00076: 2.4747996 2.5106450 2.5106450 2.5434669 2.5434669 :EIG00081: 2.5434669 2.7228022 2.7228022 2.7228022 2.7763857 :EIG00086: 2.8886194 2.8886194 2.8886194 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572490 0.625448 2.00000000 :BAN00029: 29 0.600730 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730265 2.00000000 :BAN00035: 35 0.692401 0.737293 2.00000000 :BAN00036: 36 0.692759 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786489 0.00000000 :BAN00038: 38 0.752498 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1455 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 0.3723 6.1720 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.682949 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235901 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347940151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.742 0.000 0.000 -103.742 :1S 001: 1S -513.046719644 Ry :2S 001: 2S -58.979164987 Ry :2PP001: 2P* -50.680702405 Ry :2P 001: 2P -49.763333791 Ry :3S 001: 3S -5.640334238 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.107 0.000 0.000 178.107 :1S 002: 1S -130.049936489 Ry :2S 002: 2S -9.057701753 Ry :2PP002: 2P* -5.858761480 Ry :2P 002: 2P -5.811271835 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249389 0.000000 14883.082822 14889.332211 :RTO002: 2 7.325598 0.000000 1886.295192 1893.620790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001328 :DIS : CHARGE DISTANCE ( 0.0004305 for atom 1 spin 1) 0.0002816 :BIG check (qbig,qrms,qtot) 0.143D-03 0.225D-03 0.282D-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 6.63410 DISTAN 0.0000667 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000652 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9886 Expected 0.0046 Next 0.0044 All 0.9901 :INFO : Bounds 0.452D-01 0.200D+00 0.225D+02 0.452D-01 :DIRM : MEMORY 7/8 RESCALE 3.266 RED 0.989 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.452D-01 0.444D-02 :DIRP : |BROYD|= 0.171D-05 |PRATT|= 0.430D-04 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.467D-05 |PRATT|= 0.244D-03 ANGLE= 98.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.598 0.000 0.000 11.598 partial forces :FOR002: 2.ATOM 8.071 0.000 0.000 -8.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.696 6.696 6.696 partial forces :FCA002: 2.ATOM -4.660 -4.660 -4.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696108065 6.696108065 6.696108065 partial forces :FGL002: 2.ATOM -4.659793774 -4.659793774 -4.659793774 partial forces ------- FeSi.scf0 -------- --------- :ITE607:607. 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 = 2.82406 *10**21 V / m**2 V20 TOT/SRF= 2.44571 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41203 0.00000 0.00000 -1.41203 0.00000 0.00000 0.00000 -1.41203 0.00000 0.00000 -1.41203 0.00000 0.00000 0.00000 2.82406 0.00000 0.00000 2.82406 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 = 0.38484E+00 :EFG002: EFG = -3.07384 *10**21 V / m**2 V20 TOT/SRF= -2.66202 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07384 0.00000 0.00000 -3.07384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.341 0.000 0.000 115.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.177 0.000 0.000 -186.177 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608022E-03 :DEN : DENSITY INTEGRALS = -5375.619712 (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 0.14054 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: -3.1593628 -3.1593628 -3.1593628 -3.1553730 -3.1447785 :EIG00006: -3.1447785 -3.1447785 -3.1411015 -3.1411015 -3.1397479 :EIG00011: -3.1397479 -3.1397479 -0.1815725 0.2045772 0.2045772 :EIG00016: 0.2045772 0.4031661 0.4031661 0.4031661 0.5098128 :EIG00021: 0.5098128 0.5098128 0.5374022 0.5571504 0.5571504 :EIG00026: 0.5737136 0.5737136 0.5737136 0.6175270 0.6175270 :EIG00031: 0.6175270 0.7213521 0.7213521 0.7213521 0.7317029 :EIG00036: 0.7317029 0.7857801 0.7857801 0.7857801 0.9737400 :EIG00041: 0.9737400 0.9737400 1.0152692 1.0152692 1.0599943 :EIG00046: 1.0599943 1.0599943 1.1730490 1.2531598 1.2531598 :EIG00051: 1.2531598 1.3936787 1.3936787 1.3936787 1.4904854 :EIG00056: 1.5382127 1.5426553 1.5426553 1.5426553 1.8747174 :EIG00061: 1.8747174 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495315 2.1495315 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174143 2.3174143 2.3174143 2.4747996 2.4747996 :EIG00076: 2.4747996 2.5106449 2.5106449 2.5434669 2.5434669 :EIG00081: 2.5434669 2.7228022 2.7228022 2.7228022 2.7763857 :EIG00086: 2.8886195 2.8886195 2.8886195 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572490 0.625448 2.00000000 :BAN00029: 29 0.600731 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730265 2.00000000 :BAN00035: 35 0.692401 0.737293 2.00000000 :BAN00036: 36 0.692759 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786489 0.00000000 :BAN00038: 38 0.752499 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.3723 6.1719 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.682950 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235900 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347932998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.743 0.000 0.000 -103.743 :1S 001: 1S -513.046719450 Ry :2S 001: 2S -58.979164762 Ry :2PP001: 2P* -50.680702183 Ry :2P 001: 2P -49.763333569 Ry :3S 001: 3S -5.640334068 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.106 0.000 0.000 178.106 :1S 002: 1S -130.049936738 Ry :2S 002: 2S -9.057701892 Ry :2PP002: 2P* -5.858761626 Ry :2P 002: 2P -5.811271980 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249389 0.000000 14883.082825 14889.332214 :RTO002: 2 7.325599 0.000000 1886.295193 1893.620792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001332 :DIS : CHARGE DISTANCE ( 0.0004314 for atom 1 spin 1) 0.0002823 :BIG check (qbig,qrms,qtot) 0.144D-03 0.226D-03 0.282D-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 6.63410 DISTAN 0.0000667 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000653 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0008 Expected 0.0044 Next 0.0057 All 1.0016 :INFO : Bounds 0.451D-01 0.200D+00 0.175D+02 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 3.345 RED 1.001 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.451D-01 0.571D-02 :DIRP : |BROYD|= 0.395D-05 |PRATT|= 0.440D-04 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.775D-05 |PRATT|= 0.244D-03 ANGLE= 120.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.598 0.000 0.000 11.598 partial forces :FOR002: 2.ATOM 8.071 0.000 0.000 -8.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.696 6.696 6.696 partial forces :FCA002: 2.ATOM -4.660 -4.660 -4.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696108065 6.696108065 6.696108065 partial forces :FGL002: 2.ATOM -4.659793774 -4.659793774 -4.659793774 partial forces ------- FeSi.scf0 -------- --------- :ITE608:608. 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 = 2.82401 *10**21 V / m**2 V20 TOT/SRF= 2.44566 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41200 0.00000 0.00000 -1.41200 0.00000 0.00000 0.00000 -1.41200 0.00000 0.00000 -1.41200 0.00000 0.00000 0.00000 2.82401 0.00000 0.00000 2.82401 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 = 0.38484E+00 :EFG002: EFG = -3.07384 *10**21 V / m**2 V20 TOT/SRF= -2.66202 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07384 0.00000 0.00000 -3.07384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.339 0.000 0.000 115.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.182 0.000 0.000 -186.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608011E-03 :DEN : DENSITY INTEGRALS = -5375.619742 (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 0.14054 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: -3.1593627 -3.1593627 -3.1593627 -3.1553728 -3.1447784 :EIG00006: -3.1447784 -3.1447784 -3.1411015 -3.1411015 -3.1397478 :EIG00011: -3.1397478 -3.1397478 -0.1815725 0.2045772 0.2045772 :EIG00016: 0.2045772 0.4031662 0.4031662 0.4031662 0.5098128 :EIG00021: 0.5098128 0.5098128 0.5374022 0.5571504 0.5571504 :EIG00026: 0.5737136 0.5737136 0.5737136 0.6175271 0.6175271 :EIG00031: 0.6175271 0.7213521 0.7213521 0.7213521 0.7317029 :EIG00036: 0.7317029 0.7857802 0.7857802 0.7857802 0.9737400 :EIG00041: 0.9737400 0.9737400 1.0152693 1.0152693 1.0599944 :EIG00046: 1.0599944 1.0599944 1.1730490 1.2531599 1.2531599 :EIG00051: 1.2531599 1.3936787 1.3936787 1.3936787 1.4904854 :EIG00056: 1.5382128 1.5426553 1.5426554 1.5426554 1.8747174 :EIG00061: 1.8747174 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495316 2.1495316 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174144 2.3174144 2.3174144 2.4747996 2.4747996 :EIG00076: 2.4747996 2.5106450 2.5106450 2.5434669 2.5434669 :EIG00081: 2.5434669 2.7228022 2.7228022 2.7228022 2.7763857 :EIG00086: 2.8886195 2.8886195 2.8886195 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572490 0.625448 2.00000000 :BAN00029: 29 0.600731 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653739 0.721352 2.00000000 :BAN00033: 33 0.670789 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730265 2.00000000 :BAN00035: 35 0.692401 0.737293 2.00000000 :BAN00036: 36 0.692759 0.740034 2.00000000 :BAN00037: 37 0.747400 0.786489 0.00000000 :BAN00038: 38 0.752499 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883167 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1474 0.0001 -3.1455 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 0.3723 6.1719 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.682970 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235902 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347928693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.741 0.000 0.000 -103.741 :1S 001: 1S -513.046719131 Ry :2S 001: 2S -58.979164525 Ry :2PP001: 2P* -50.680701934 Ry :2P 001: 2P -49.763333322 Ry :3S 001: 3S -5.640333967 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.110 0.000 0.000 178.110 :1S 002: 1S -130.049936122 Ry :2S 002: 2S -9.057701610 Ry :2PP002: 2P* -5.858761320 Ry :2P 002: 2P -5.811271676 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249389 0.000000 14883.082797 14889.332187 :RTO002: 2 7.325599 0.000000 1886.295188 1893.620787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0004319 for atom 1 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.144D-03 0.226D-03 0.283D-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 6.63410 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000654 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0020 Expected 0.0057 Next 0.0035 All 1.0014 :INFO : Bounds 0.450D-01 0.200D+00 0.282D+02 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 3.469 RED 1.002 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.450D-01 0.354D-02 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.457D-04 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.320D-04 |PRATT|= 0.244D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.598 0.000 0.000 11.598 partial forces :FOR002: 2.ATOM 8.072 0.000 0.000 -8.072 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.696 6.696 6.696 partial forces :FCA002: 2.ATOM -4.660 -4.660 -4.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696108065 6.696108065 6.696108065 partial forces :FGL002: 2.ATOM -4.660371124 -4.660371124 -4.660371124 partial forces ------- FeSi.scf0 -------- --------- :ITE609:609. 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 = 2.82423 *10**21 V / m**2 V20 TOT/SRF= 2.44585 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41211 0.00000 0.00000 -1.41211 0.00000 0.00000 0.00000 -1.41211 0.00000 0.00000 -1.41211 0.00000 0.00000 0.00000 2.82423 0.00000 0.00000 2.82423 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 = 0.38484E+00 :EFG002: EFG = -3.07384 *10**21 V / m**2 V20 TOT/SRF= -2.66203 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07384 0.00000 0.00000 -3.07384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.348 0.000 0.000 115.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.163 0.000 0.000 -186.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608051E-03 :DEN : DENSITY INTEGRALS = -5375.619583 (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 0.14054 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: -3.1593637 -3.1593637 -3.1593637 -3.1553739 -3.1447791 :EIG00006: -3.1447791 -3.1447791 -3.1411022 -3.1411022 -3.1397485 :EIG00011: -3.1397485 -3.1397485 -0.1815725 0.2045771 0.2045771 :EIG00016: 0.2045771 0.4031660 0.4031660 0.4031660 0.5098126 :EIG00021: 0.5098126 0.5098126 0.5374017 0.5571500 0.5571500 :EIG00026: 0.5737132 0.5737132 0.5737132 0.6175268 0.6175268 :EIG00031: 0.6175268 0.7213515 0.7213515 0.7213515 0.7317023 :EIG00036: 0.7317023 0.7857795 0.7857795 0.7857795 0.9737397 :EIG00041: 0.9737397 0.9737397 1.0152689 1.0152689 1.0599940 :EIG00046: 1.0599940 1.0599940 1.1730488 1.2531595 1.2531595 :EIG00051: 1.2531595 1.3936786 1.3936786 1.3936786 1.4904853 :EIG00056: 1.5382126 1.5426552 1.5426552 1.5426552 1.8747173 :EIG00061: 1.8747173 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495315 2.1495315 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174142 2.3174142 2.3174142 2.4747995 2.4747995 :EIG00076: 2.4747995 2.5106449 2.5106449 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228020 2.7228020 2.7228020 2.7763855 :EIG00086: 2.8886194 2.8886194 2.8886194 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572489 0.625448 2.00000000 :BAN00029: 29 0.600730 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653738 0.721351 2.00000000 :BAN00033: 33 0.670788 0.721351 2.00000000 :BAN00034: 34 0.671360 0.730265 2.00000000 :BAN00035: 35 0.692400 0.737292 2.00000000 :BAN00036: 36 0.692759 0.740033 2.00000000 :BAN00037: 37 0.747399 0.786488 0.00000000 :BAN00038: 38 0.752498 0.787931 0.00000000 :BAN00039: 39 0.776966 0.883166 0.00000000 :BAN00040: 40 0.777513 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4236 2.5921 2.1563 0.0000 0.0000 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 -3.1455 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 0.3723 6.1720 0.6275 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.682877 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.2187 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235897 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347965295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.19216795 = 26.2786157077 sum_i Sigma_oo(i)*n(i)/2= 81.6624304273 *n/2= 81.7861269435 :EORB -1.05660454815 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.749 0.000 0.000 -103.749 :1S 001: 1S -513.046721114 Ry :2S 001: 2S -58.979166167 Ry :2PP001: 2P* -50.680703628 Ry :2P 001: 2P -49.763335010 Ry :3S 001: 3S -5.640334832 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.093 0.000 0.000 178.093 :1S 002: 1S -130.049938216 Ry :2S 002: 2S -9.057702495 Ry :2PP002: 2P* -5.858762291 Ry :2P 002: 2P -5.811272642 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249387 0.000000 14883.082909 14889.332296 :RTO002: 2 7.325597 0.000000 1886.295205 1893.620803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001324 :DIS : CHARGE DISTANCE ( 0.0004274 for atom 1 spin 1) 0.0002799 :BIG check (qbig,qrms,qtot) 0.142D-03 0.224D-03 0.280D-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 6.63411 DISTAN 0.0000661 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000647 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9888 Expected 0.0035 Next 0.0042 All 0.9898 :INFO : Bounds 0.455D-01 0.200D+00 0.236D+02 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 3.623 RED 0.989 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.455D-01 0.424D-02 :DIRP : |BROYD|= 0.303D-05 |PRATT|= 0.476D-04 ANGLE= 138.3 DEGREES :DIRB : |BROYD|= 0.757D-05 |PRATT|= 0.245D-03 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.599 0.000 0.000 11.599 partial forces :FOR002: 2.ATOM 8.070 0.000 0.000 -8.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.697 6.697 6.697 partial forces :FCA002: 2.ATOM -4.659 -4.659 -4.659 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696685415 6.696685415 6.696685415 partial forces :FGL002: 2.ATOM -4.659216424 -4.659216424 -4.659216424 partial forces ------- FeSi.scf0 -------- --------- :ITE610:610. 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 = 2.82423 *10**21 V / m**2 V20 TOT/SRF= 2.44585 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41211 0.00000 0.00000 -1.41211 0.00000 0.00000 0.00000 -1.41211 0.00000 0.00000 -1.41211 0.00000 0.00000 0.00000 2.82423 0.00000 0.00000 2.82423 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 = 0.38484E+00 :EFG002: EFG = -3.07385 *10**21 V / m**2 V20 TOT/SRF= -2.66203 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07385 0.00000 0.00000 -3.07385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.347 0.000 0.000 115.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.164 0.000 0.000 -186.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608042E-03 :DEN : DENSITY INTEGRALS = -5375.619607 (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 0.14054 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: -3.1593636 -3.1593636 -3.1593636 -3.1553738 -3.1447790 :EIG00006: -3.1447790 -3.1447790 -3.1411020 -3.1411020 -3.1397484 :EIG00011: -3.1397484 -3.1397484 -0.1815725 0.2045772 0.2045772 :EIG00016: 0.2045772 0.4031660 0.4031660 0.4031660 0.5098126 :EIG00021: 0.5098126 0.5098126 0.5374018 0.5571501 0.5571501 :EIG00026: 0.5737133 0.5737133 0.5737133 0.6175268 0.6175268 :EIG00031: 0.6175268 0.7213516 0.7213516 0.7213516 0.7317025 :EIG00036: 0.7317025 0.7857796 0.7857796 0.7857796 0.9737397 :EIG00041: 0.9737397 0.9737397 1.0152690 1.0152690 1.0599941 :EIG00046: 1.0599941 1.0599941 1.1730488 1.2531596 1.2531596 :EIG00051: 1.2531596 1.3936787 1.3936787 1.3936787 1.4904853 :EIG00056: 1.5382126 1.5426552 1.5426552 1.5426552 1.8747173 :EIG00061: 1.8747173 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495315 2.1495315 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174142 2.3174142 2.3174142 2.4747995 2.4747995 :EIG00076: 2.4747995 2.5106449 2.5106449 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228020 2.7228020 2.7228020 2.7763855 :EIG00086: 2.8886194 2.8886194 2.8886194 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572489 0.625448 2.00000000 :BAN00029: 29 0.600730 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653738 0.721352 2.00000000 :BAN00033: 33 0.670788 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730265 2.00000000 :BAN00035: 35 0.692400 0.737292 2.00000000 :BAN00036: 36 0.692759 0.740033 2.00000000 :BAN00037: 37 0.747399 0.786489 0.00000000 :BAN00038: 38 0.752498 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883166 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4232 2.5922 2.1566 0.0000 0.0000 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 -3.1455 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 0.4662 0.3722 6.1719 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.691469 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.9164 0.4309 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235325 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347493724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.748 0.000 0.000 -103.748 :1S 001: 1S -513.046720854 Ry :2S 001: 2S -58.979165924 Ry :2PP001: 2P* -50.680703382 Ry :2P 001: 2P -49.763334764 Ry :3S 001: 3S -5.640334699 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.094 0.000 0.000 178.094 :1S 002: 1S -130.049937917 Ry :2S 002: 2S -9.057702336 Ry :2PP002: 2P* -5.858762122 Ry :2P 002: 2P -5.811272474 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249436 0.000000 14883.082887 14889.332323 :RTO002: 2 7.325748 0.000000 1886.295202 1893.620950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001431 :DIS : CHARGE DISTANCE ( 0.0003889 for atom 1 spin 1) 0.0002660 :BIG check (qbig,qrms,qtot) 0.130D-03 0.207D-03 0.266D-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 6.63411 DISTAN 0.0000523 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000552 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.8223 Expected 0.0042 Next 0.0038 All 0.8498 :INFO : Bounds 0.535D-01 0.200D+00 0.261D+02 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 0.822 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.535D-01 0.383D-02 :DIRP : |BROYD|= 0.419D-05 |PRATT|= 0.469D-04 ANGLE= 91.5 DEGREES :DIRB : |BROYD|= 0.723D-05 |PRATT|= 0.245D-03 ANGLE= 86.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.599 0.000 0.000 11.599 partial forces :FOR002: 2.ATOM 8.070 0.000 0.000 -8.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.697 6.697 6.697 partial forces :FCA002: 2.ATOM -4.659 -4.659 -4.659 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696685415 6.696685415 6.696685415 partial forces :FGL002: 2.ATOM -4.659216424 -4.659216424 -4.659216424 partial forces ------- FeSi.scf0 -------- --------- :ITE611:611. 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 = 2.82424 *10**21 V / m**2 V20 TOT/SRF= 2.44586 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41212 0.00000 0.00000 -1.41212 0.00000 0.00000 0.00000 -1.41212 0.00000 0.00000 -1.41212 0.00000 0.00000 0.00000 2.82424 0.00000 0.00000 2.82424 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 = 0.38484E+00 :EFG002: EFG = -3.07385 *10**21 V / m**2 V20 TOT/SRF= -2.66203 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07385 0.00000 0.00000 -3.07385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.345 0.000 0.000 115.345 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.169 0.000 0.000 -186.169 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608035E-03 :DEN : DENSITY INTEGRALS = -5375.619628 (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 0.14054 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: -3.1593638 -3.1593638 -3.1593638 -3.1553740 -3.1447791 :EIG00006: -3.1447791 -3.1447791 -3.1411021 -3.1411021 -3.1397484 :EIG00011: -3.1397484 -3.1397484 -0.1815725 0.2045772 0.2045772 :EIG00016: 0.2045772 0.4031660 0.4031660 0.4031660 0.5098125 :EIG00021: 0.5098125 0.5098125 0.5374017 0.5571500 0.5571500 :EIG00026: 0.5737132 0.5737132 0.5737132 0.6175268 0.6175268 :EIG00031: 0.6175268 0.7213515 0.7213515 0.7213515 0.7317024 :EIG00036: 0.7317024 0.7857795 0.7857795 0.7857795 0.9737397 :EIG00041: 0.9737397 0.9737397 1.0152690 1.0152690 1.0599941 :EIG00046: 1.0599941 1.0599941 1.1730488 1.2531596 1.2531596 :EIG00051: 1.2531596 1.3936787 1.3936787 1.3936787 1.4904853 :EIG00056: 1.5382127 1.5426553 1.5426553 1.5426553 1.8747174 :EIG00061: 1.8747174 2.0495238 2.0495238 2.0495239 2.1078267 :EIG00066: 2.1495316 2.1495316 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174143 2.3174143 2.3174143 2.4747995 2.4747995 :EIG00076: 2.4747995 2.5106450 2.5106450 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228021 2.7228021 2.7228021 2.7763856 :EIG00086: 2.8886194 2.8886194 2.8886194 2.9033523 2.9310375 :EIG00091: 2.9310376 2.9310376 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572489 0.625448 2.00000000 :BAN00029: 29 0.600730 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653738 0.721352 2.00000000 :BAN00033: 33 0.670788 0.721352 2.00000000 :BAN00034: 34 0.671360 0.730265 2.00000000 :BAN00035: 35 0.692400 0.737292 2.00000000 :BAN00036: 36 0.692759 0.740033 2.00000000 :BAN00037: 37 0.747399 0.786488 0.00000000 :BAN00038: 38 0.752498 0.787931 0.00000000 :BAN00039: 39 0.776966 0.883166 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4232 2.5922 2.1566 0.0000 0.0000 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 -3.1455 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 0.4662 0.3722 6.1719 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.691443 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.9164 0.4309 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235327 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347497658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.746 0.000 0.000 -103.746 :1S 001: 1S -513.046720672 Ry :2S 001: 2S -58.979165888 Ry :2PP001: 2P* -50.680703326 Ry :2P 001: 2P -49.763334711 Ry :3S 001: 3S -5.640334799 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.098 0.000 0.000 178.098 :1S 002: 1S -130.049937005 Ry :2S 002: 2S -9.057701874 Ry :2PP002: 2P* -5.858761629 Ry :2P 002: 2P -5.811271982 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249437 0.000000 14883.082860 14889.332297 :RTO002: 2 7.325747 0.000000 1886.295197 1893.620944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001425 :DIS : CHARGE DISTANCE ( 0.0003882 for atom 1 spin 1) 0.0002653 :BIG check (qbig,qrms,qtot) 0.129D-03 0.207D-03 0.265D-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 6.63411 DISTAN 0.0000522 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000551 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9988 Expected 0.0038 Next 0.0021 All 0.9984 :INFO : Bounds 0.536D-01 0.200D+00 0.466D+02 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 0.999 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.536D-01 0.215D-02 :DIRP : |BROYD|= 0.428D-05 |PRATT|= 0.501D-04 ANGLE= 115.9 DEGREES :DIRB : |BROYD|= 0.116D-04 |PRATT|= 0.246D-03 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6932554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.599 0.000 0.000 11.599 partial forces :FOR002: 2.ATOM 8.071 0.000 0.000 -8.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.697 6.697 6.697 partial forces :FCA002: 2.ATOM -4.660 -4.660 -4.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696685415 6.696685415 6.696685415 partial forces :FGL002: 2.ATOM -4.659793774 -4.659793774 -4.659793774 partial forces ------- FeSi.scf0 -------- --------- :ITE612:612. 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 = 2.82410 *10**21 V / m**2 V20 TOT/SRF= 2.44574 0.10889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41205 0.00000 0.00000 -1.41205 0.00000 0.00000 0.00000 -1.41205 0.00000 0.00000 -1.41205 0.00000 0.00000 0.00000 2.82410 0.00000 0.00000 2.82410 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 = 0.38484E+00 :EFG002: EFG = -3.07384 *10**21 V / m**2 V20 TOT/SRF= -2.66202 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07384 0.00000 0.00000 -3.07384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.344 0.000 0.000 115.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.170 0.000 0.000 -186.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608040E-03 :DEN : DENSITY INTEGRALS = -5375.619610 (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 0.14054 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: -3.1593633 -3.1593633 -3.1593633 -3.1553735 -3.1447791 :EIG00006: -3.1447791 -3.1447791 -3.1411021 -3.1411021 -3.1397484 :EIG00011: -3.1397484 -3.1397484 -0.1815725 0.2045771 0.2045771 :EIG00016: 0.2045771 0.4031660 0.4031660 0.4031660 0.5098126 :EIG00021: 0.5098126 0.5098126 0.5374019 0.5571502 0.5571502 :EIG00026: 0.5737133 0.5737133 0.5737133 0.6175268 0.6175268 :EIG00031: 0.6175268 0.7213516 0.7213516 0.7213516 0.7317024 :EIG00036: 0.7317024 0.7857797 0.7857797 0.7857797 0.9737398 :EIG00041: 0.9737398 0.9737398 1.0152690 1.0152690 1.0599941 :EIG00046: 1.0599941 1.0599941 1.1730488 1.2531596 1.2531596 :EIG00051: 1.2531596 1.3936787 1.3936787 1.3936787 1.4904853 :EIG00056: 1.5382127 1.5426552 1.5426552 1.5426552 1.8747173 :EIG00061: 1.8747173 2.0495238 2.0495238 2.0495238 2.1078268 :EIG00066: 2.1495315 2.1495315 2.2018578 2.2018578 2.2018578 :EIG00071: 2.3174142 2.3174142 2.3174142 2.4747995 2.4747995 :EIG00076: 2.4747995 2.5106449 2.5106449 2.5434668 2.5434668 :EIG00081: 2.5434668 2.7228021 2.7228021 2.7228021 2.7763856 :EIG00086: 2.8886194 2.8886194 2.8886194 2.9033523 2.9310375 :EIG00091: 2.9310375 2.9310375 ******************************************************** :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 0.568995 0.599459 2.00000000 :BAN00027: 27 0.571603 0.624478 2.00000000 :BAN00028: 28 0.572489 0.625448 2.00000000 :BAN00029: 29 0.600730 0.683277 2.00000000 :BAN00030: 30 0.613717 0.684280 2.00000000 :BAN00031: 31 0.617527 0.689009 2.00000000 :BAN00032: 32 0.653738 0.721352 2.00000000 :BAN00033: 33 0.670788 0.721352 2.00000000 :BAN00034: 34 0.671361 0.730265 2.00000000 :BAN00035: 35 0.692401 0.737292 2.00000000 :BAN00036: 36 0.692759 0.740034 2.00000000 :BAN00037: 37 0.747399 0.786489 0.00000000 :BAN00038: 38 0.752498 0.787932 0.00000000 :BAN00039: 39 0.776966 0.883166 0.00000000 :BAN00040: 40 0.777514 0.973740 0.00000000 :BAN00041: 41 0.899017 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74003 :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 = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4232 2.5922 2.1566 0.0000 0.0000 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 -3.1455 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 0.4662 0.3722 6.1719 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.691552 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1511 0.0005 -3.1502 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 0.9164 0.4309 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235327 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.347491771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.746 0.000 0.000 -103.746 :1S 001: 1S -513.046720853 Ry :2S 001: 2S -58.979165928 Ry :2PP001: 2P* -50.680703386 Ry :2P 001: 2P -49.763334768 Ry :3S 001: 3S -5.640334655 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.099 0.000 0.000 178.099 :1S 002: 1S -130.049937795 Ry :2S 002: 2S -9.057702341 Ry :2PP002: 2P* -5.858762118 Ry :2P 002: 2P -5.811272471 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249436 0.000000 14883.082877 14889.332313 :RTO002: 2 7.325749 0.000000 1886.295200 1893.620949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6932560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001433 :DIS : CHARGE DISTANCE ( 0.0003891 for atom 1 spin 1) 0.0002662 :BIG check (qbig,qrms,qtot) 0.130D-03 0.207D-03 0.266D-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 6.63411 DISTAN 0.0000524 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000552 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0035 Expected 0.0021 Next 0.2952 All 1.0029 :INFO : Bounds 0.535D-01 0.200D+00 0.339D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.319 RED 1.003 PRED 0.002 NEXT 0.295 :INFO : DMIXM and Projections 0.535D-01 0.295D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.529D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.246D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.598 0.000 0.000 11.598 partial forces :FOR002: 2.ATOM 8.071 0.000 0.000 -8.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.696 6.696 6.696 partial forces :FCA002: 2.ATOM -4.660 -4.660 -4.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.696108065 6.696108065 6.696108065 partial forces :FGL002: 2.ATOM -4.659793774 -4.659793774 -4.659793774 partial forces ------- FeSi.scf0 -------- --------- :ITE613:613. 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 = 2.84233 *10**21 V / m**2 V20 TOT/SRF= 2.46153 0.10895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42116 0.00000 0.00000 -1.42116 0.00000 0.00000 0.00000 -1.42116 0.00000 0.00000 -1.42116 0.00000 0.00000 0.00000 2.84233 0.00000 0.00000 2.84233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38486E+00 :EFG002: EFG = -3.07429 *10**21 V / m**2 V20 TOT/SRF= -2.66241 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 1.53714 0.00000 0.00000 1.53714 0.00000 0.00000 0.00000 1.53714 0.00000 0.00000 1.53714 0.00000 0.00000 0.00000 -3.07429 0.00000 0.00000 -3.07429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.247 0.000 0.000 115.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.277 0.000 0.000 -186.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608242E-03 :DEN : DENSITY INTEGRALS = -5375.618607 (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 0.14054 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: -3.1594580 -3.1594580 -3.1594580 -3.1554690 -3.1448062 :EIG00006: -3.1448062 -3.1448062 -3.1411293 -3.1411293 -3.1397762 :EIG00011: -3.1397762 -3.1397762 -0.1815651 0.2045841 0.2045841 :EIG00016: 0.2045841 0.4031618 0.4031618 0.4031618 0.5097855 :EIG00021: 0.5097855 0.5097855 0.5373552 0.5571215 0.5571215 :EIG00026: 0.5736911 0.5736911 0.5736911 0.6175142 0.6175142 :EIG00031: 0.6175142 0.7213150 0.7213150 0.7213150 0.7316832 :EIG00036: 0.7316832 0.7857272 0.7857272 0.7857272 0.9737186 :EIG00041: 0.9737186 0.9737186 1.0152528 1.0152528 1.0599914 :EIG00046: 1.0599914 1.0599914 1.1730442 1.2531526 1.2531526 :EIG00051: 1.2531526 1.3936860 1.3936860 1.3936860 1.4904829 :EIG00056: 1.5382123 1.5426637 1.5426637 1.5426637 1.8747267 :EIG00061: 1.8747267 2.0495297 2.0495297 2.0495297 2.1078166 :EIG00066: 2.1495404 2.1495404 2.2018688 2.2018688 2.2018688 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748049 2.4748049 :EIG00076: 2.4748049 2.5106578 2.5106578 2.5434701 2.5434701 :EIG00081: 2.5434701 2.7228066 2.7228066 2.7228066 2.7763970 :EIG00086: 2.8886133 2.8886133 2.8886133 2.9033497 2.9310396 :EIG00091: 2.9310396 2.9310396 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568967 0.599441 2.00000000 :BAN00027: 27 0.571576 0.624439 2.00000000 :BAN00028: 28 0.572462 0.625408 2.00000000 :BAN00029: 29 0.600709 0.683259 2.00000000 :BAN00030: 30 0.613700 0.684265 2.00000000 :BAN00031: 31 0.617514 0.688979 2.00000000 :BAN00032: 32 0.653696 0.721315 2.00000000 :BAN00033: 33 0.670754 0.721315 2.00000000 :BAN00034: 34 0.671327 0.730245 2.00000000 :BAN00035: 35 0.692348 0.737261 2.00000000 :BAN00036: 36 0.692718 0.739990 2.00000000 :BAN00037: 37 0.747350 0.786448 0.00000000 :BAN00038: 38 0.752452 0.787891 0.00000000 :BAN00039: 39 0.776927 0.883139 0.00000000 :BAN00040: 40 0.777475 0.973719 0.00000000 :BAN00041: 41 0.898993 1.152153 0.00000000 Energy to separate low and high energystates: -0.23157 :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 = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5921 2.1569 0.0000 0.0000 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 0.4662 0.3721 6.1722 0.6276 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.677780 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 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 0.9164 0.4309 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235346 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349620772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.717 0.000 0.000 -103.717 :1S 001: 1S -513.046746054 Ry :2S 001: 2S -58.979211005 Ry :2PP001: 2P* -50.680745985 Ry :2P 001: 2P -49.763377588 Ry :3S 001: 3S -5.640386140 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.172 0.000 0.000 178.172 :1S 002: 1S -130.049827550 Ry :2S 002: 2S -9.057636740 Ry :2PP002: 2P* -5.858693349 Ry :2P 002: 2P -5.811203858 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249466 0.000000 14883.081476 14889.330942 :RTO002: 2 7.325364 0.000000 1886.294867 1893.620231 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0001152 for atom 1 spin 1) 0.0000812 :BIG check (qbig,qrms,qtot) 0.384D-04 0.622D-04 0.812D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63437 DISTAN 0.0000374 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000179 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.5540 Expected 0.2952 Next 0.6306 All 0.3486 :INFO : Bounds 0.107D+00 0.200D+00 0.159D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.554 PRED 0.295 NEXT 0.631 :INFO : DMIXM and Projections 0.107D+00 0.631D+00 :DIRP : |BROYD|= 0.737D-04 |PRATT|= 0.715D-04 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.171D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6933764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.530 0.000 0.000 11.530 partial forces :FOR002: 2.ATOM 8.105 0.000 0.000 -8.105 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.657 6.657 6.657 partial forces :FCA002: 2.ATOM -4.679 -4.679 -4.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.656848249 6.656848249 6.656848249 partial forces :FGL002: 2.ATOM -4.679423682 -4.679423682 -4.679423682 partial forces ------- FeSi.scf0 -------- --------- :ITE614:614. 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 = 2.84231 *10**21 V / m**2 V20 TOT/SRF= 2.46151 0.10895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42115 0.00000 0.00000 -1.42115 0.00000 0.00000 0.00000 -1.42115 0.00000 0.00000 -1.42115 0.00000 0.00000 0.00000 2.84231 0.00000 0.00000 2.84231 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 = -3.07436 *10**21 V / m**2 V20 TOT/SRF= -2.66248 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 1.53718 0.00000 0.00000 1.53718 0.00000 0.00000 0.00000 1.53718 0.00000 0.00000 1.53718 0.00000 0.00000 0.00000 -3.07436 0.00000 0.00000 -3.07436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.249 0.000 0.000 115.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.252 0.000 0.000 -186.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608459E-03 :DEN : DENSITY INTEGRALS = -5375.617270 (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 0.14054 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: -3.1594674 -3.1594674 -3.1594674 -3.1554785 -3.1448129 :EIG00006: -3.1448129 -3.1448129 -3.1411360 -3.1411360 -3.1397830 :EIG00011: -3.1397830 -3.1397830 -0.1815653 0.2045832 0.2045832 :EIG00016: 0.2045832 0.4031607 0.4031607 0.4031607 0.5097822 :EIG00021: 0.5097822 0.5097822 0.5373506 0.5571178 0.5571178 :EIG00026: 0.5736875 0.5736875 0.5736875 0.6175113 0.6175113 :EIG00031: 0.6175113 0.7213095 0.7213095 0.7213095 0.7316779 :EIG00036: 0.7316779 0.7857209 0.7857209 0.7857209 0.9737147 :EIG00041: 0.9737147 0.9737147 1.0152491 1.0152491 1.0599884 :EIG00046: 1.0599884 1.0599884 1.1730427 1.2531511 1.2531511 :EIG00051: 1.2531511 1.3936856 1.3936856 1.3936856 1.4904811 :EIG00056: 1.5382117 1.5426623 1.5426623 1.5426623 1.8747262 :EIG00061: 1.8747262 2.0495287 2.0495287 2.0495287 2.1078157 :EIG00066: 2.1495399 2.1495399 2.2018680 2.2018680 2.2018680 :EIG00071: 2.3174213 2.3174213 2.3174213 2.4748046 2.4748046 :EIG00076: 2.4748046 2.5106574 2.5106574 2.5434695 2.5434695 :EIG00081: 2.5434695 2.7228055 2.7228055 2.7228055 2.7763971 :EIG00086: 2.8886122 2.8886122 2.8886122 2.9033488 2.9310386 :EIG00091: 2.9310386 2.9310387 ******************************************************** :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 0.568963 0.599437 2.00000000 :BAN00027: 27 0.571572 0.624434 2.00000000 :BAN00028: 28 0.572458 0.625403 2.00000000 :BAN00029: 29 0.600706 0.683254 2.00000000 :BAN00030: 30 0.613697 0.684260 2.00000000 :BAN00031: 31 0.617511 0.688973 2.00000000 :BAN00032: 32 0.653690 0.721309 2.00000000 :BAN00033: 33 0.670749 0.721309 2.00000000 :BAN00034: 34 0.671322 0.730240 2.00000000 :BAN00035: 35 0.692342 0.737256 2.00000000 :BAN00036: 36 0.692712 0.739984 2.00000000 :BAN00037: 37 0.747344 0.786443 0.00000000 :BAN00038: 38 0.752446 0.787886 0.00000000 :BAN00039: 39 0.776921 0.883135 0.00000000 :BAN00040: 40 0.777469 0.973715 0.00000000 :BAN00041: 41 0.898988 1.152152 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5921 2.1569 0.0000 0.0000 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 0.4662 0.3721 6.1723 0.6276 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.677195 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235336 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349959708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.720 0.000 0.000 -103.720 :1S 001: 1S -513.046762869 Ry :2S 001: 2S -58.979225807 Ry :2PP001: 2P* -50.680761145 Ry :2P 001: 2P -49.763392714 Ry :3S 001: 3S -5.640394228 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.148 0.000 0.000 178.148 :1S 002: 1S -130.049841888 Ry :2S 002: 2S -9.057642928 Ry :2PP002: 2P* -5.858700118 Ry :2P 002: 2P -5.811210600 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249447 0.000000 14883.081833 14889.331280 :RTO002: 2 7.325348 0.000000 1886.294940 1893.620289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6933764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0000777 for atom 1 spin 1) 0.0000631 :BIG check (qbig,qrms,qtot) 0.259D-04 0.458D-04 0.631D-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 6.63436 DISTAN 0.0000341 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000139 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.8469 Expected 0.6306 Next 0.3491 All 0.7997 :INFO : Bounds 0.134D+00 0.200D+00 0.286D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 0.847 PRED 0.631 NEXT 0.349 :INFO : DMIXM and Projections 0.134D+00 0.349D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.762D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.407D-03 |PRATT|= 0.169D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.529 0.000 0.000 11.529 partial forces :FOR002: 2.ATOM 8.104 0.000 0.000 -8.104 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.656 6.656 6.656 partial forces :FCA002: 2.ATOM -4.679 -4.679 -4.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.656270898 6.656270898 6.656270898 partial forces :FGL002: 2.ATOM -4.678846332 -4.678846332 -4.678846332 partial forces ------- FeSi.scf0 -------- --------- :ITE615:615. 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 = 2.83803 *10**21 V / m**2 V20 TOT/SRF= 2.45780 0.10894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41901 0.00000 0.00000 -1.41901 0.00000 0.00000 0.00000 -1.41901 0.00000 0.00000 -1.41901 0.00000 0.00000 0.00000 2.83803 0.00000 0.00000 2.83803 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 = -3.07433 *10**21 V / m**2 V20 TOT/SRF= -2.66245 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 1.53717 0.00000 0.00000 1.53717 0.00000 0.00000 0.00000 1.53717 0.00000 0.00000 1.53717 0.00000 0.00000 0.00000 -3.07433 0.00000 0.00000 -3.07433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.256 0.000 0.000 115.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.179 0.000 0.000 -186.179 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609067E-03 :DEN : DENSITY INTEGRALS = -5375.614620 (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 0.14054 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594659 -3.1594659 -3.1594659 -3.1554769 -3.1448200 :EIG00006: -3.1448200 -3.1448200 -3.1411432 -3.1411432 -3.1397901 :EIG00011: -3.1397901 -3.1397901 -0.1815679 0.2045793 0.2045793 :EIG00016: 0.2045793 0.4031593 0.4031593 0.4031593 0.5097813 :EIG00021: 0.5097813 0.5097813 0.5373514 0.5571167 0.5571167 :EIG00026: 0.5736853 0.5736853 0.5736853 0.6175085 0.6175085 :EIG00031: 0.6175085 0.7213066 0.7213066 0.7213066 0.7316721 :EIG00036: 0.7316721 0.7857196 0.7857196 0.7857196 0.9737108 :EIG00041: 0.9737108 0.9737108 1.0152451 1.0152451 1.0599830 :EIG00046: 1.0599830 1.0599830 1.1730403 1.2531498 1.2531498 :EIG00051: 1.2531498 1.3936828 1.3936828 1.3936828 1.4904773 :EIG00056: 1.5382104 1.5426570 1.5426570 1.5426570 1.8747230 :EIG00061: 1.8747230 2.0495249 2.0495249 2.0495249 2.1078159 :EIG00066: 2.1495364 2.1495364 2.2018634 2.2018634 2.2018634 :EIG00071: 2.3174180 2.3174180 2.3174180 2.4748027 2.4748027 :EIG00076: 2.4748027 2.5106533 2.5106533 2.5434675 2.5434675 :EIG00081: 2.5434675 2.7228021 2.7228021 2.7228021 2.7763947 :EIG00086: 2.8886112 2.8886112 2.8886112 2.9033470 2.9310359 :EIG00091: 2.9310359 2.9310359 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568961 0.599435 2.00000000 :BAN00027: 27 0.571570 0.624433 2.00000000 :BAN00028: 28 0.572456 0.625402 2.00000000 :BAN00029: 29 0.600703 0.683249 2.00000000 :BAN00030: 30 0.613695 0.684255 2.00000000 :BAN00031: 31 0.617508 0.688970 2.00000000 :BAN00032: 32 0.653689 0.721307 2.00000000 :BAN00033: 33 0.670747 0.721307 2.00000000 :BAN00034: 34 0.671319 0.730234 2.00000000 :BAN00035: 35 0.692341 0.737252 2.00000000 :BAN00036: 36 0.692710 0.739982 2.00000000 :BAN00037: 37 0.747342 0.786441 0.00000000 :BAN00038: 38 0.752444 0.787884 0.00000000 :BAN00039: 39 0.776918 0.883131 0.00000000 :BAN00040: 40 0.777466 0.973711 0.00000000 :BAN00041: 41 0.898983 1.152147 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4447 6.1723 0.0240 2.1532 4.2915 0.0000 1.4233 2.5921 2.1569 0.0000 0.0000 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 0.4662 0.3721 6.1723 0.6276 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.678906 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.9164 0.4309 0.1573 0.5674 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235301 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350170211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1923070914 = 26.2785990119 sum_i Sigma_oo(i)*n(i)/2= 81.6623768948 *n/2= 81.7858979855 :EORB -1.0564963289 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.718 0.000 0.000 -103.718 :1S 001: 1S -513.046790673 Ry :2S 001: 2S -58.979245570 Ry :2PP001: 2P* -50.680782129 Ry :2P 001: 2P -49.763413586 Ry :3S 001: 3S -5.640399072 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.081 0.000 0.000 178.081 :1S 002: 1S -130.049902287 Ry :2S 002: 2S -9.057673762 Ry :2PP002: 2P* -5.858733054 Ry :2P 002: 2P -5.811243435 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249398 0.000000 14883.082960 14889.332358 :RTO002: 2 7.325411 0.000000 1886.295186 1893.620597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0000388 for atom 1 spin 1) 0.0000270 :BIG check (qbig,qrms,qtot) 0.129D-04 0.208D-04 0.270D-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 6.63429 DISTAN 0.0000214 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000100 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.6764 Expected 0.3491 Next 0.2359 All 0.7049 :INFO : Bounds 0.190D+00 0.200D+00 0.424D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 3.651 RED 0.676 PRED 0.349 NEXT 0.236 :INFO : DMIXM and Projections 0.190D+00 0.236D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.648D-04 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.168D-03 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.538 0.000 0.000 11.538 partial forces :FOR002: 2.ATOM 8.098 0.000 0.000 -8.098 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.661 6.661 6.661 partial forces :FCA002: 2.ATOM -4.675 -4.675 -4.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.661467050 6.661467050 6.661467050 partial forces :FGL002: 2.ATOM -4.675382230 -4.675382230 -4.675382230 partial forces ------- FeSi.scf0 -------- --------- :ITE616:616. 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 = 2.83794 *10**21 V / m**2 V20 TOT/SRF= 2.45773 0.10895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41897 0.00000 0.00000 -1.41897 0.00000 0.00000 0.00000 -1.41897 0.00000 0.00000 -1.41897 0.00000 0.00000 0.00000 2.83794 0.00000 0.00000 2.83794 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 = -3.07409 *10**21 V / m**2 V20 TOT/SRF= -2.66224 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 1.53705 0.00000 0.00000 1.53705 0.00000 0.00000 0.00000 1.53705 0.00000 0.00000 1.53705 0.00000 0.00000 0.00000 -3.07409 0.00000 0.00000 -3.07409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.198 0.000 0.000 115.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.196 0.000 0.000 -186.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609683E-03 :DEN : DENSITY INTEGRALS = -5375.614383 (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 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594693 -3.1594693 -3.1594693 -3.1554803 -3.1448193 :EIG00006: -3.1448193 -3.1448193 -3.1411425 -3.1411425 -3.1397894 :EIG00011: -3.1397894 -3.1397894 -0.1815685 0.2045786 0.2045786 :EIG00016: 0.2045786 0.4031593 0.4031593 0.4031593 0.5097797 :EIG00021: 0.5097797 0.5097797 0.5373500 0.5571158 0.5571158 :EIG00026: 0.5736858 0.5736858 0.5736858 0.6175089 0.6175089 :EIG00031: 0.6175089 0.7213063 0.7213063 0.7213063 0.7316732 :EIG00036: 0.7316732 0.7857181 0.7857181 0.7857181 0.9737090 :EIG00041: 0.9737090 0.9737090 1.0152443 1.0152443 1.0599832 :EIG00046: 1.0599832 1.0599832 1.1730400 1.2531502 1.2531502 :EIG00051: 1.2531502 1.3936824 1.3936824 1.3936824 1.4904759 :EIG00056: 1.5382105 1.5426563 1.5426563 1.5426563 1.8747227 :EIG00061: 1.8747227 2.0495241 2.0495241 2.0495241 2.1078150 :EIG00066: 2.1495356 2.1495356 2.2018623 2.2018623 2.2018623 :EIG00071: 2.3174178 2.3174178 2.3174178 2.4748027 2.4748027 :EIG00076: 2.4748027 2.5106527 2.5106527 2.5434675 2.5434675 :EIG00081: 2.5434675 2.7228020 2.7228020 2.7228020 2.7763950 :EIG00086: 2.8886109 2.8886109 2.8886109 2.9033459 2.9310352 :EIG00091: 2.9310352 2.9310352 ******************************************************** :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 0.568961 0.599435 2.00000000 :BAN00027: 27 0.571570 0.624432 2.00000000 :BAN00028: 28 0.572455 0.625401 2.00000000 :BAN00029: 29 0.600703 0.683250 2.00000000 :BAN00030: 30 0.613695 0.684256 2.00000000 :BAN00031: 31 0.617509 0.688970 2.00000000 :BAN00032: 32 0.653688 0.721306 2.00000000 :BAN00033: 33 0.670747 0.721306 2.00000000 :BAN00034: 34 0.671319 0.730235 2.00000000 :BAN00035: 35 0.692340 0.737252 2.00000000 :BAN00036: 36 0.692710 0.739981 2.00000000 :BAN00037: 37 0.747341 0.786440 0.00000000 :BAN00038: 38 0.752443 0.787883 0.00000000 :BAN00039: 39 0.776918 0.883130 0.00000000 :BAN00040: 40 0.777466 0.973709 0.00000000 :BAN00041: 41 0.898982 1.152146 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 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 0.4662 0.3721 6.1721 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.651052 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235881 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349428176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.673 0.000 0.000 -103.673 :1S 001: 1S -513.046786825 Ry :2S 001: 2S -58.979244377 Ry :2PP001: 2P* -50.680780587 Ry :2P 001: 2P -49.763412075 Ry :3S 001: 3S -5.640399819 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.088 0.000 0.000 178.088 :1S 002: 1S -130.049912598 Ry :2S 002: 2S -9.057679508 Ry :2PP002: 2P* -5.858739120 Ry :2P 002: 2P -5.811249484 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249734 0.000000 14883.083084 14889.332818 :RTO002: 2 7.325851 0.000000 1886.295207 1893.621058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0001242 for atom 1 spin 1) 0.0001065 :BIG check (qbig,qrms,qtot) 0.414D-04 0.763D-04 0.106D-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 6.63433 DISTAN 0.0000488 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000262 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 2.4521 Expected 0.2359 Next 0.1283 All 2.5694 :INFO : Bounds 0.948D-01 0.200D+00 0.779D+00 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 2.452 PRED 0.236 NEXT 0.128 :INFO : DMIXM and Projections 0.948D-01 0.128D+00 :DIRP : |BROYD|= 0.689D-04 |PRATT|= 0.715D-04 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.215D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.525 0.000 0.000 11.525 partial forces :FOR002: 2.ATOM 8.108 0.000 0.000 -8.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.654 6.654 6.654 partial forces :FCA002: 2.ATOM -4.681 -4.681 -4.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.653961497 6.653961497 6.653961497 partial forces :FGL002: 2.ATOM -4.681155733 -4.681155733 -4.681155733 partial forces ------- FeSi.scf0 -------- --------- :ITE617:617. 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 = 2.83774 *10**21 V / m**2 V20 TOT/SRF= 2.45756 0.10894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41887 0.00000 0.00000 -1.41887 0.00000 0.00000 0.00000 -1.41887 0.00000 0.00000 -1.41887 0.00000 0.00000 0.00000 2.83774 0.00000 0.00000 2.83774 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 = -3.07426 *10**21 V / m**2 V20 TOT/SRF= -2.66239 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 1.53713 0.00000 0.00000 1.53713 0.00000 0.00000 0.00000 1.53713 0.00000 0.00000 1.53713 0.00000 0.00000 0.00000 -3.07426 0.00000 0.00000 -3.07426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.236 0.000 0.000 115.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.179 0.000 0.000 -186.179 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609306E-03 :DEN : DENSITY INTEGRALS = -5375.614318 (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 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594683 -3.1594683 -3.1594683 -3.1554793 -3.1448216 :EIG00006: -3.1448216 -3.1448216 -3.1411447 -3.1411447 -3.1397916 :EIG00011: -3.1397916 -3.1397916 -0.1815680 0.2045790 0.2045790 :EIG00016: 0.2045790 0.4031591 0.4031591 0.4031591 0.5097803 :EIG00021: 0.5097803 0.5097803 0.5373502 0.5571157 0.5571157 :EIG00026: 0.5736845 0.5736845 0.5736845 0.6175078 0.6175078 :EIG00031: 0.6175078 0.7213054 0.7213054 0.7213054 0.7316710 :EIG00036: 0.7316710 0.7857180 0.7857180 0.7857180 0.9737097 :EIG00041: 0.9737097 0.9737097 1.0152442 1.0152442 1.0599823 :EIG00046: 1.0599823 1.0599823 1.1730400 1.2531496 1.2531496 :EIG00051: 1.2531496 1.3936827 1.3936827 1.3936827 1.4904767 :EIG00056: 1.5382104 1.5426565 1.5426565 1.5426566 1.8747228 :EIG00061: 1.8747228 2.0495246 2.0495246 2.0495246 2.1078156 :EIG00066: 2.1495362 2.1495362 2.2018631 2.2018631 2.2018631 :EIG00071: 2.3174178 2.3174178 2.3174178 2.4748026 2.4748026 :EIG00076: 2.4748026 2.5106532 2.5106532 2.5434674 2.5434674 :EIG00081: 2.5434674 2.7228018 2.7228018 2.7228018 2.7763948 :EIG00086: 2.8886109 2.8886109 2.8886109 2.9033466 2.9310357 :EIG00091: 2.9310357 2.9310357 ******************************************************** :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 0.599434 2.00000000 :BAN00027: 27 0.571569 0.624431 2.00000000 :BAN00028: 28 0.572455 0.625400 2.00000000 :BAN00029: 29 0.600702 0.683248 2.00000000 :BAN00030: 30 0.613695 0.684254 2.00000000 :BAN00031: 31 0.617508 0.688969 2.00000000 :BAN00032: 32 0.653688 0.721305 2.00000000 :BAN00033: 33 0.670746 0.721305 2.00000000 :BAN00034: 34 0.671318 0.730233 2.00000000 :BAN00035: 35 0.692340 0.737251 2.00000000 :BAN00036: 36 0.692709 0.739980 2.00000000 :BAN00037: 37 0.747341 0.786440 0.00000000 :BAN00038: 38 0.752442 0.787882 0.00000000 :BAN00039: 39 0.776917 0.883130 0.00000000 :BAN00040: 40 0.777465 0.973710 0.00000000 :BAN00041: 41 0.898982 1.152147 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991377 :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 1.4233 2.5914 2.1574 0.0000 0.0000 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 0.4662 0.3721 6.1721 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.651658 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9169 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235901 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349477482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.703 0.000 0.000 -103.703 :1S 001: 1S -513.046792280 Ry :2S 001: 2S -58.979247855 Ry :2PP001: 2P* -50.680784339 Ry :2P 001: 2P -49.763415802 Ry :3S 001: 3S -5.640401019 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.078 0.000 0.000 178.078 :1S 002: 1S -130.049907354 Ry :2S 002: 2S -9.057676157 Ry :2PP002: 2P* -5.858735639 Ry :2P 002: 2P -5.811246010 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249736 0.000000 14883.083055 14889.332791 :RTO002: 2 7.325839 0.000000 1886.295202 1893.621041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000826 :DIS : CHARGE DISTANCE ( 0.0001200 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.400D-04 0.728D-04 0.101D-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 6.63430 DISTAN 0.0000451 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000249 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9365 Expected 0.1283 Next 0.0357 All 0.9462 :INFO : Bounds 0.100D+00 0.200D+00 0.280D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.435 RED 0.936 PRED 0.128 NEXT 0.036 :INFO : DMIXM and Projections 0.100D+00 0.357D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.679D-04 ANGLE= 118.6 DEGREES :DIRB : |BROYD|= 0.311D-03 |PRATT|= 0.214D-03 ANGLE= 118.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722396 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.533 0.000 0.000 11.533 partial forces :FOR002: 2.ATOM 8.101 0.000 0.000 -8.101 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.659 6.659 6.659 partial forces :FCA002: 2.ATOM -4.677 -4.677 -4.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.658580299 6.658580299 6.658580299 partial forces :FGL002: 2.ATOM -4.677114281 -4.677114281 -4.677114281 partial forces ------- FeSi.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.83868 *10**21 V / m**2 V20 TOT/SRF= 2.45836 0.10897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41934 0.00000 0.00000 -1.41934 0.00000 0.00000 0.00000 -1.41934 0.00000 0.00000 -1.41934 0.00000 0.00000 0.00000 2.83868 0.00000 0.00000 2.83868 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 = 0.38485E+00 :EFG002: EFG = -3.07384 *10**21 V / m**2 V20 TOT/SRF= -2.66202 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 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 1.53692 0.00000 0.00000 1.53692 0.00000 0.00000 0.00000 -3.07384 0.00000 0.00000 -3.07384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.141 0.000 0.000 115.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.228 0.000 0.000 -186.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610264E-03 :DEN : DENSITY INTEGRALS = -5375.614421 (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 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594724 -3.1594724 -3.1594724 -3.1554835 -3.1448155 :EIG00006: -3.1448155 -3.1448155 -3.1411386 -3.1411386 -3.1397856 :EIG00011: -3.1397856 -3.1397856 -0.1815693 0.2045778 0.2045778 :EIG00016: 0.2045778 0.4031595 0.4031595 0.4031595 0.5097784 :EIG00021: 0.5097784 0.5097784 0.5373489 0.5571157 0.5571157 :EIG00026: 0.5736880 0.5736880 0.5736880 0.6175108 0.6175108 :EIG00031: 0.6175108 0.7213076 0.7213076 0.7213076 0.7316772 :EIG00036: 0.7316772 0.7857176 0.7857176 0.7857176 0.9737074 :EIG00041: 0.9737074 0.9737074 1.0152441 1.0152441 1.0599848 :EIG00046: 1.0599848 1.0599848 1.1730399 1.2531510 1.2531510 :EIG00051: 1.2531510 1.3936818 1.3936818 1.3936818 1.4904744 :EIG00056: 1.5382107 1.5426560 1.5426560 1.5426560 1.8747225 :EIG00061: 1.8747225 2.0495231 2.0495231 2.0495231 2.1078137 :EIG00066: 2.1495346 2.1495346 2.2018610 2.2018610 2.2018610 :EIG00071: 2.3174177 2.3174177 2.3174177 2.4748027 2.4748027 :EIG00076: 2.4748027 2.5106518 2.5106518 2.5434678 2.5434678 :EIG00081: 2.5434679 2.7228022 2.7228022 2.7228022 2.7763953 :EIG00086: 2.8886108 2.8886108 2.8886108 2.9033446 2.9310344 :EIG00091: 2.9310344 2.9310344 ******************************************************** :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 0.599437 2.00000000 :BAN00027: 27 0.571571 0.624433 2.00000000 :BAN00028: 28 0.572457 0.625401 2.00000000 :BAN00029: 29 0.600704 0.683253 2.00000000 :BAN00030: 30 0.613696 0.684260 2.00000000 :BAN00031: 31 0.617511 0.688972 2.00000000 :BAN00032: 32 0.653689 0.721308 2.00000000 :BAN00033: 33 0.670748 0.721308 2.00000000 :BAN00034: 34 0.671320 0.730239 2.00000000 :BAN00035: 35 0.692340 0.737254 2.00000000 :BAN00036: 36 0.692711 0.739981 2.00000000 :BAN00037: 37 0.747342 0.786440 0.00000000 :BAN00038: 38 0.752443 0.787883 0.00000000 :BAN00039: 39 0.776919 0.883130 0.00000000 :BAN00040: 40 0.777467 0.973707 0.00000000 :BAN00041: 41 0.898983 1.152145 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1721 0.0240 2.1532 4.2915 0.0000 1.4233 2.5914 2.1574 0.0000 0.0000 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 0.4662 0.3721 6.1721 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.649733 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9170 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235843 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349365583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.630 0.000 0.000 -103.630 :1S 001: 1S -513.046779967 Ry :2S 001: 2S -58.979240170 Ry :2PP001: 2P* -50.680776020 Ry :2P 001: 2P -49.763407539 Ry :3S 001: 3S -5.640398319 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.108 0.000 0.000 178.108 :1S 002: 1S -130.049920255 Ry :2S 002: 2S -9.057684655 Ry :2PP002: 2P* -5.858744437 Ry :2P 002: 2P -5.811254792 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249730 0.000000 14883.083121 14889.332851 :RTO002: 2 7.325871 0.000000 1886.295211 1893.621082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000985 :DIS : CHARGE DISTANCE ( 0.0001304 for atom 1 spin 1) 0.0001145 :BIG check (qbig,qrms,qtot) 0.435D-04 0.817D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63437 DISTAN 0.0000557 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000286 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.1946 Expected 0.0357 Next 0.2510 All 1.1596 :INFO : Bounds 0.864D-01 0.200D+00 0.398D+00 0.864D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 1.195 PRED 0.036 NEXT 0.251 :INFO : DMIXM and Projections 0.864D-01 0.251D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.701D-04 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.474D-03 |PRATT|= 0.213D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.511 0.000 0.000 11.511 partial forces :FOR002: 2.ATOM 8.120 0.000 0.000 -8.120 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.688 -4.688 -4.688 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.645878594 6.645878594 6.645878594 partial forces :FGL002: 2.ATOM -4.688083936 -4.688083936 -4.688083936 partial forces ------- FeSi.scf0 -------- --------- :ITE619:619. 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 = 2.83315 *10**21 V / m**2 V20 TOT/SRF= 2.45358 0.10892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41658 0.00000 0.00000 -1.41658 0.00000 0.00000 0.00000 -1.41658 0.00000 0.00000 -1.41658 0.00000 0.00000 0.00000 2.83315 0.00000 0.00000 2.83315 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 = -3.07438 *10**21 V / m**2 V20 TOT/SRF= -2.66249 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 1.53719 0.00000 0.00000 1.53719 0.00000 0.00000 0.00000 1.53719 0.00000 0.00000 1.53719 0.00000 0.00000 0.00000 -3.07438 0.00000 0.00000 -3.07438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.208 0.000 0.000 115.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.102 0.000 0.000 -186.102 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609497E-03 :DEN : DENSITY INTEGRALS = -5375.613672 (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 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -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: -3.1594634 -3.1594634 -3.1594634 -3.1554742 -3.1448354 :EIG00006: -3.1448354 -3.1448354 -3.1411586 -3.1411586 -3.1398053 :EIG00011: -3.1398053 -3.1398053 -0.1815666 0.2045801 0.2045801 :EIG00016: 0.2045801 0.4031580 0.4031580 0.4031580 0.5097814 :EIG00021: 0.5097814 0.5097814 0.5373511 0.5571141 0.5571141 :EIG00026: 0.5736767 0.5736767 0.5736767 0.6175009 0.6175009 :EIG00031: 0.6175009 0.7212997 0.7212997 0.7212997 0.7316579 :EIG00036: 0.7316579 0.7857161 0.7857161 0.7857161 0.9737116 :EIG00041: 0.9737116 0.9737116 1.0152423 1.0152423 1.0599765 :EIG00046: 1.0599765 1.0599765 1.1730396 1.2531473 1.2531473 :EIG00051: 1.2531473 1.3936835 1.3936835 1.3936835 1.4904794 :EIG00056: 1.5382101 1.5426560 1.5426560 1.5426560 1.8747226 :EIG00061: 1.8747226 2.0495260 2.0495260 2.0495260 2.1078184 :EIG00066: 2.1495378 2.1495378 2.2018653 2.2018653 2.2018653 :EIG00071: 2.3174174 2.3174174 2.3174174 2.4748023 2.4748023 :EIG00076: 2.4748023 2.5106547 2.5106547 2.5434662 2.5434662 :EIG00081: 2.5434662 2.7228006 2.7228006 2.7228006 2.7763942 :EIG00086: 2.8886104 2.8886104 2.8886104 2.9033486 2.9310370 :EIG00091: 2.9310370 2.9310370 ******************************************************** :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 0.568954 0.599429 2.00000000 :BAN00027: 27 0.571563 0.624427 2.00000000 :BAN00028: 28 0.572449 0.625397 2.00000000 :BAN00029: 29 0.600696 0.683237 2.00000000 :BAN00030: 30 0.613691 0.684242 2.00000000 :BAN00031: 31 0.617501 0.688961 2.00000000 :BAN00032: 32 0.653684 0.721300 2.00000000 :BAN00033: 33 0.670741 0.721300 2.00000000 :BAN00034: 34 0.671313 0.730220 2.00000000 :BAN00035: 35 0.692337 0.737243 2.00000000 :BAN00036: 36 0.692704 0.739976 2.00000000 :BAN00037: 37 0.747336 0.786437 0.00000000 :BAN00038: 38 0.752438 0.787880 0.00000000 :BAN00039: 39 0.776911 0.883128 0.00000000 :BAN00040: 40 0.777459 0.973712 0.00000000 :BAN00041: 41 0.898977 1.152149 0.00000000 Energy to separate low and high energystates: -0.23157 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73998 :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 = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991416 :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 1.4233 2.5915 2.1574 0.0000 0.0000 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 0.4662 0.3721 6.1721 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.655359 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: 0.7499 0.9169 0.1577 0.0137 0.3398 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.235984 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.349814615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.683 0.000 0.000 -103.683 :1S 001: 1S -513.046793059 Ry :2S 001: 2S -58.979252554 Ry :2PP001: 2P* -50.680788510 Ry :2P 001: 2P -49.763420021 Ry :3S 001: 3S -5.640408765 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.015 0.000 0.000 178.015 :1S 002: 1S -130.049917034 Ry :2S 002: 2S -9.057676957 Ry :2PP002: 2P* -5.858737087 Ry :2P 002: 2P -5.811247431 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249736 0.000000 14883.083377 14889.333113 :RTO002: 2 7.325794 0.000000 1886.295279 1893.621072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897956 :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 = 0.0000774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0000774 for atom 1 spin 1) 0.0000692 :BIG check (qbig,qrms,qtot) 0.258D-04 0.493D-04 0.692D-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 6.63430 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000180 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.6240 Expected 0.2510 Next 0.1940 All 0.6270 :INFO : Bounds 0.138D+00 0.200D+00 0.515D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.226 RED 0.624 PRED 0.251 NEXT 0.194 :INFO : DMIXM and Projections 0.138D+00 0.194D+00 :DIRP : |BROYD|= 0.291D-03 |PRATT|= 0.672D-04 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.841D-03 |PRATT|= 0.213D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.525 0.000 0.000 11.525 partial forces :FOR002: 2.ATOM 8.087 0.000 0.000 -8.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.654 6.654 6.654 partial forces :FCA002: 2.ATOM -4.669 -4.669 -4.669 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.653961497 6.653961497 6.653961497 partial forces :FGL002: 2.ATOM -4.669031378 -4.669031378 -4.669031378 partial forces ------- FeSi.scf0 -------- --------- :ITE620:620. 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 = 2.82196 *10**21 V / m**2 V20 TOT/SRF= 2.44389 0.10884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41098 0.00000 0.00000 -1.41098 0.00000 0.00000 0.00000 -1.41098 0.00000 0.00000 -1.41098 0.00000 0.00000 0.00000 2.82196 0.00000 0.00000 2.82196 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 = -3.07507 *10**21 V / m**2 V20 TOT/SRF= -2.66309 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 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 0.00000 0.00000 0.00000 -3.07507 0.00000 0.00000 -3.07507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.248 0.000 0.000 115.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.923 0.000 0.000 -185.923 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608596E-03 :DEN : DENSITY INTEGRALS = -5375.614227 (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: -3.1594368 -3.1594368 -3.1594368 -3.1554471 -3.1448658 :EIG00006: -3.1448658 -3.1448658 -3.1411890 -3.1411890 -3.1398353 :EIG00011: -3.1398353 -3.1398353 -0.1815609 0.2045860 0.2045860 :EIG00016: 0.2045860 0.4031568 0.4031568 0.4031568 0.5097900 :EIG00021: 0.5097900 0.5097900 0.5373597 0.5571149 0.5571149 :EIG00026: 0.5736589 0.5736589 0.5736589 0.6174850 0.6174850 :EIG00031: 0.6174850 0.7212907 0.7212907 0.7212907 0.7316272 :EIG00036: 0.7316272 0.7857194 0.7857194 0.7857194 0.9737239 :EIG00041: 0.9737239 0.9737239 1.0152430 1.0152430 1.0599646 :EIG00046: 1.0599646 1.0599646 1.1730411 1.2531423 1.2531423 :EIG00051: 1.2531423 1.3936876 1.3936876 1.3936876 1.4904915 :EIG00056: 1.5382104 1.5426583 1.5426583 1.5426583 1.8747240 :EIG00061: 1.8747240 2.0495331 2.0495331 2.0495331 2.1078280 :EIG00066: 2.1495449 2.1495449 2.2018750 2.2018750 2.2018750 :EIG00071: 2.3174184 2.3174184 2.3174184 2.4748021 2.4748021 :EIG00076: 2.4748021 2.5106612 2.5106612 2.5434642 2.5434642 :EIG00081: 2.5434642 2.7227996 2.7227996 2.7227996 2.7763927 :EIG00086: 2.8886109 2.8886109 2.8886109 2.9033573 2.9310433 :EIG00091: 2.9310433 2.9310433 ******************************************************** :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 0.568944 0.599416 2.00000000 :BAN00027: 27 0.571553 0.624423 2.00000000 :BAN00028: 28 0.572439 0.625393 2.00000000 :BAN00029: 29 0.600685 0.683211 2.00000000 :BAN00030: 30 0.613685 0.684213 2.00000000 :BAN00031: 31 0.617485 0.688945 2.00000000 :BAN00032: 32 0.653680 0.721291 2.00000000 :BAN00033: 33 0.670733 0.721291 2.00000000 :BAN00034: 34 0.671305 0.730190 2.00000000 :BAN00035: 35 0.692340 0.737227 2.00000000 :BAN00036: 36 0.692696 0.739971 2.00000000 :BAN00037: 37 0.747331 0.786435 0.00000000 :BAN00038: 38 0.752434 0.787879 0.00000000 :BAN00039: 39 0.776901 0.883127 0.00000000 :BAN00040: 40 0.777449 0.973724 0.00000000 :BAN00041: 41 0.898969 1.152157 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991496 :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 1.4233 2.5917 2.1573 0.0000 0.0000 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 0.4662 0.3721 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.666601 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236265 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350307320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.717 0.000 0.000 -103.717 :1S 001: 1S -513.046784295 Ry :2S 001: 2S -58.979251472 Ry :2PP001: 2P* -50.680786278 Ry :2P 001: 2P -49.763417894 Ry :3S 001: 3S -5.640419973 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.888 0.000 0.000 177.888 :1S 002: 1S -130.049890427 Ry :2S 002: 2S -9.057653369 Ry :2PP002: 2P* -5.858713334 Ry :2P 002: 2P -5.811223694 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249777 0.000000 14883.083320 14889.333097 :RTO002: 2 7.325652 0.000000 1886.295273 1893.620926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6708908 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 1 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.376D-05 0.766D-05 0.108D-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 6.63425 DISTAN 0.0000100 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000027 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.2306 Expected 0.1940 Next 0.8550 All 0.1673 :INFO : Bounds 0.276D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 2.984 RED 0.231 PRED 0.194 NEXT 0.855 :INFO : DMIXM and Projections 0.117D+00 0.855D+00 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.152D-04 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.673D-04 |PRATT|= 0.300D-04 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.531 0.000 0.000 11.531 partial forces :FOR002: 2.ATOM 8.035 0.000 0.000 -8.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.657 6.657 6.657 partial forces :FCA002: 2.ATOM -4.639 -4.639 -4.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.657425599 6.657425599 6.657425599 partial forces :FGL002: 2.ATOM -4.639009165 -4.639009165 -4.639009165 partial forces ------- FeSi.scf0 -------- --------- :ITE621:621. 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 = 2.82103 *10**21 V / m**2 V20 TOT/SRF= 2.44308 0.10883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41051 0.00000 0.00000 -1.41051 0.00000 0.00000 0.00000 -1.41051 0.00000 0.00000 -1.41051 0.00000 0.00000 0.00000 2.82103 0.00000 0.00000 2.82103 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 = -3.07511 *10**21 V / m**2 V20 TOT/SRF= -2.66312 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 1.53755 0.00000 0.00000 1.53755 0.00000 0.00000 0.00000 1.53755 0.00000 0.00000 1.53755 0.00000 0.00000 0.00000 -3.07511 0.00000 0.00000 -3.07511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.255 0.000 0.000 115.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.926 0.000 0.000 -185.926 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608701E-03 :DEN : DENSITY INTEGRALS = -5375.614277 (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: -3.1594354 -3.1594354 -3.1594354 -3.1554456 -3.1448673 :EIG00006: -3.1448673 -3.1448673 -3.1411906 -3.1411906 -3.1398368 :EIG00011: -3.1398368 -3.1398368 -0.1815606 0.2045862 0.2045862 :EIG00016: 0.2045862 0.4031569 0.4031569 0.4031569 0.5097904 :EIG00021: 0.5097904 0.5097904 0.5373603 0.5571150 0.5571150 :EIG00026: 0.5736582 0.5736582 0.5736582 0.6174843 0.6174843 :EIG00031: 0.6174843 0.7212904 0.7212904 0.7212904 0.7316258 :EIG00036: 0.7316258 0.7857196 0.7857196 0.7857196 0.9737245 :EIG00041: 0.9737245 0.9737245 1.0152431 1.0152431 1.0599640 :EIG00046: 1.0599640 1.0599640 1.1730414 1.2531423 1.2531423 :EIG00051: 1.2531423 1.3936878 1.3936878 1.3936878 1.4904922 :EIG00056: 1.5382106 1.5426585 1.5426585 1.5426585 1.8747241 :EIG00061: 1.8747241 2.0495334 2.0495334 2.0495334 2.1078284 :EIG00066: 2.1495452 2.1495452 2.2018754 2.2018754 2.2018754 :EIG00071: 2.3174186 2.3174186 2.3174186 2.4748023 2.4748023 :EIG00076: 2.4748023 2.5106615 2.5106615 2.5434642 2.5434642 :EIG00081: 2.5434642 2.7227996 2.7227996 2.7227996 2.7763928 :EIG00086: 2.8886110 2.8886110 2.8886110 2.9033577 2.9310436 :EIG00091: 2.9310436 2.9310436 ******************************************************** :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 0.568944 0.599415 2.00000000 :BAN00027: 27 0.571553 0.624423 2.00000000 :BAN00028: 28 0.572439 0.625393 2.00000000 :BAN00029: 29 0.600685 0.683209 2.00000000 :BAN00030: 30 0.613685 0.684212 2.00000000 :BAN00031: 31 0.617484 0.688944 2.00000000 :BAN00032: 32 0.653680 0.721290 2.00000000 :BAN00033: 33 0.670733 0.721290 2.00000000 :BAN00034: 34 0.671305 0.730188 2.00000000 :BAN00035: 35 0.692340 0.737226 2.00000000 :BAN00036: 36 0.692696 0.739971 2.00000000 :BAN00037: 37 0.747331 0.786435 0.00000000 :BAN00038: 38 0.752434 0.787879 0.00000000 :BAN00039: 39 0.776901 0.883127 0.00000000 :BAN00040: 40 0.777449 0.973725 0.00000000 :BAN00041: 41 0.898969 1.152158 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991499 :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 1.4233 2.5917 2.1572 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1475 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 0.4662 0.3721 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.667199 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.9164 0.4310 0.1573 0.5674 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.236276 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350326204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1961856413 = 26.2793504919 sum_i Sigma_oo(i)*n(i)/2= 81.6671166067 *n/2= 81.7869113022 :EORB -1.05565396581 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.721 0.000 0.000 -103.721 :1S 001: 1S -513.046785579 Ry :2S 001: 2S -58.979252219 Ry :2PP001: 2P* -50.680787097 Ry :2P 001: 2P -49.763418706 Ry :3S 001: 3S -5.640420493 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.891 0.000 0.000 177.891 :1S 002: 1S -130.049885803 Ry :2S 002: 2S -9.057651326 Ry :2PP002: 2P* -5.858711105 Ry :2P 002: 2P -5.811221473 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249778 0.000000 14883.083253 14889.333031 :RTO002: 2 7.325646 0.000000 1886.295240 1893.620886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6708845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0000120 for atom 1 spin 1) 0.0000114 :BIG check (qbig,qrms,qtot) 0.399D-05 0.808D-05 0.114D-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 6.63427 DISTAN 0.0000093 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000025 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.279D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9297 Expected 0.8550 Next 0.1309 All 0.9278 :INFO : Bounds 0.126D+00 0.200D+00 0.764D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 2.786 RED 0.930 PRED 0.855 NEXT 0.131 :INFO : DMIXM and Projections 0.126D+00 0.131D+00 :DIRP : |BROYD|= 0.825D-04 |PRATT|= 0.143D-04 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.295D-04 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.534 0.000 0.000 11.534 partial forces :FOR002: 2.ATOM 8.035 0.000 0.000 -8.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.659 6.659 6.659 partial forces :FCA002: 2.ATOM -4.639 -4.639 -4.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.659157649 6.659157649 6.659157649 partial forces :FGL002: 2.ATOM -4.639009165 -4.639009165 -4.639009165 partial forces ------- FeSi.scf0 -------- --------- :ITE622:622. 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 = 2.81974 *10**21 V / m**2 V20 TOT/SRF= 2.44197 0.10884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40987 0.00000 0.00000 -1.40987 0.00000 0.00000 0.00000 -1.40987 0.00000 0.00000 -1.40987 0.00000 0.00000 0.00000 2.81974 0.00000 0.00000 2.81974 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 = -3.07509 *10**21 V / m**2 V20 TOT/SRF= -2.66310 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 1.53754 0.00000 0.00000 1.53754 0.00000 0.00000 0.00000 1.53754 0.00000 0.00000 1.53754 0.00000 0.00000 0.00000 -3.07509 0.00000 0.00000 -3.07509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.264 0.000 0.000 115.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.966 0.000 0.000 -185.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609310E-03 :DEN : DENSITY INTEGRALS = -5375.614297 (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 0.96536 -0.82482 v5,v5c,v5x 0.14054 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: -3.1594352 -3.1594352 -3.1594352 -3.1554454 -3.1448668 :EIG00006: -3.1448668 -3.1448668 -3.1411901 -3.1411901 -3.1398363 :EIG00011: -3.1398363 -3.1398363 -0.1815608 0.2045861 0.2045861 :EIG00016: 0.2045861 0.4031574 0.4031574 0.4031574 0.5097901 :EIG00021: 0.5097901 0.5097901 0.5373609 0.5571152 0.5571152 :EIG00026: 0.5736591 0.5736591 0.5736591 0.6174848 0.6174848 :EIG00031: 0.6174848 0.7212911 0.7212911 0.7212911 0.7316265 :EIG00036: 0.7316265 0.7857197 0.7857197 0.7857197 0.9737242 :EIG00041: 0.9737242 0.9737242 1.0152431 1.0152431 1.0599643 :EIG00046: 1.0599643 1.0599643 1.1730418 1.2531430 1.2531430 :EIG00051: 1.2531430 1.3936878 1.3936878 1.3936878 1.4904921 :EIG00056: 1.5382112 1.5426583 1.5426583 1.5426583 1.8747240 :EIG00061: 1.8747240 2.0495330 2.0495330 2.0495330 2.1078282 :EIG00066: 2.1495450 2.1495450 2.2018749 2.2018749 2.2018749 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748026 2.4748026 :EIG00076: 2.4748026 2.5106612 2.5106612 2.5434646 2.5434646 :EIG00081: 2.5434646 2.7228000 2.7228000 2.7228000 2.7763933 :EIG00086: 2.8886112 2.8886112 2.8886112 2.9033575 2.9310433 :EIG00091: 2.9310433 2.9310433 ******************************************************** :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 0.568945 0.599416 2.00000000 :BAN00027: 27 0.571553 0.624423 2.00000000 :BAN00028: 28 0.572440 0.625394 2.00000000 :BAN00029: 29 0.600685 0.683210 2.00000000 :BAN00030: 30 0.613685 0.684213 2.00000000 :BAN00031: 31 0.617485 0.688945 2.00000000 :BAN00032: 32 0.653681 0.721291 2.00000000 :BAN00033: 33 0.670734 0.721291 2.00000000 :BAN00034: 34 0.671305 0.730189 2.00000000 :BAN00035: 35 0.692340 0.737227 2.00000000 :BAN00036: 36 0.692696 0.739972 2.00000000 :BAN00037: 37 0.747332 0.786436 0.00000000 :BAN00038: 38 0.752434 0.787880 0.00000000 :BAN00039: 39 0.776901 0.883127 0.00000000 :BAN00040: 40 0.777449 0.973724 0.00000000 :BAN00041: 41 0.898969 1.152157 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991495 :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 1.4228 2.5921 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.689607 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235940 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350381189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.720 0.000 0.000 -103.720 :1S 001: 1S -513.046790938 Ry :2S 001: 2S -58.979254650 Ry :2PP001: 2P* -50.680789942 Ry :2P 001: 2P -49.763421513 Ry :3S 001: 3S -5.640420159 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.926 0.000 0.000 177.926 :1S 002: 1S -130.049877556 Ry :2S 002: 2S -9.057649944 Ry :2PP002: 2P* -5.858709218 Ry :2P 002: 2P -5.811219606 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249730 0.000000 14883.083059 14889.332789 :RTO002: 2 7.325639 0.000000 1886.295134 1893.620773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000136 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.453D-05 0.898D-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 6.63432 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000175 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 5.4100 Expected 0.1309 Next 0.0527 All 6.2806 :INFO : Bounds 0.630D-01 0.200D+00 0.190D+01 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 2.815 RED 5.410 PRED 0.131 NEXT 0.053 :INFO : DMIXM and Projections 0.630D-01 0.527D-01 :DIRP : |BROYD|= 0.771D-04 |PRATT|= 0.225D-04 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.928D-04 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.544 0.000 0.000 11.544 partial forces :FOR002: 2.ATOM 8.040 0.000 0.000 -8.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.665 6.665 6.665 partial forces :FCA002: 2.ATOM -4.642 -4.642 -4.642 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.664931152 6.664931152 6.664931152 partial forces :FGL002: 2.ATOM -4.641895917 -4.641895917 -4.641895917 partial forces ------- FeSi.scf0 -------- --------- :ITE623:623. 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 = 2.82443 *10**21 V / m**2 V20 TOT/SRF= 2.44603 0.10887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41222 0.00000 0.00000 -1.41222 0.00000 0.00000 0.00000 -1.41222 0.00000 0.00000 -1.41222 0.00000 0.00000 0.00000 2.82443 0.00000 0.00000 2.82443 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 = -3.07487 *10**21 V / m**2 V20 TOT/SRF= -2.66291 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 1.53743 0.00000 0.00000 1.53743 0.00000 0.00000 0.00000 1.53743 0.00000 0.00000 1.53743 0.00000 0.00000 0.00000 -3.07487 0.00000 0.00000 -3.07487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.241 0.000 0.000 115.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.002 0.000 0.000 -186.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609243E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609243E-03 :DEN : DENSITY INTEGRALS = -5375.614137 (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 0.96536 -0.82482 v5,v5c,v5x 0.14054 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: -3.1594451 -3.1594451 -3.1594451 -3.1554556 -3.1448575 :EIG00006: -3.1448575 -3.1448575 -3.1411807 -3.1411807 -3.1398272 :EIG00011: -3.1398272 -3.1398272 -0.1815624 0.2045844 0.2045844 :EIG00016: 0.2045844 0.4031575 0.4031575 0.4031575 0.5097872 :EIG00021: 0.5097872 0.5097872 0.5373571 0.5571145 0.5571145 :EIG00026: 0.5736640 0.5736640 0.5736640 0.6174895 0.6174895 :EIG00031: 0.6174895 0.7212932 0.7212932 0.7212932 0.7316358 :EIG00036: 0.7316358 0.7857179 0.7857179 0.7857179 0.9737202 :EIG00041: 0.9737202 0.9737202 1.0152427 1.0152427 1.0599680 :EIG00046: 1.0599680 1.0599680 1.1730410 1.2531441 1.2531441 :EIG00051: 1.2531441 1.3936866 1.3936866 1.3936866 1.4904882 :EIG00056: 1.5382107 1.5426578 1.5426578 1.5426578 1.8747238 :EIG00061: 1.8747238 2.0495311 2.0495311 2.0495311 2.1078251 :EIG00066: 2.1495430 2.1495430 2.2018723 2.2018723 2.2018723 :EIG00071: 2.3174185 2.3174185 2.3174185 2.4748025 2.4748025 :EIG00076: 2.4748025 2.5106595 2.5106595 2.5434651 2.5434651 :EIG00081: 2.5434651 2.7228002 2.7228002 2.7228003 2.7763936 :EIG00086: 2.8886108 2.8886108 2.8886108 2.9033548 2.9310415 :EIG00091: 2.9310415 2.9310415 ******************************************************** :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 0.568947 0.599419 2.00000000 :BAN00027: 27 0.571556 0.624424 2.00000000 :BAN00028: 28 0.572442 0.625394 2.00000000 :BAN00029: 29 0.600688 0.683218 2.00000000 :BAN00030: 30 0.613687 0.684221 2.00000000 :BAN00031: 31 0.617490 0.688949 2.00000000 :BAN00032: 32 0.653681 0.721293 2.00000000 :BAN00033: 33 0.670735 0.721293 2.00000000 :BAN00034: 34 0.671307 0.730198 2.00000000 :BAN00035: 35 0.692339 0.737231 2.00000000 :BAN00036: 36 0.692698 0.739972 2.00000000 :BAN00037: 37 0.747332 0.786435 0.00000000 :BAN00038: 38 0.752435 0.787879 0.00000000 :BAN00039: 39 0.776903 0.883127 0.00000000 :BAN00040: 40 0.777451 0.973720 0.00000000 :BAN00041: 41 0.898971 1.152155 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991475 :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 1.4229 2.5921 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.685779 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235857 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350262926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.707 0.000 0.000 -103.707 :1S 001: 1S -513.046789679 Ry :2S 001: 2S -58.979253426 Ry :2PP001: 2P* -50.680788737 Ry :2P 001: 2P -49.763420307 Ry :3S 001: 3S -5.640417320 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.948 0.000 0.000 177.948 :1S 002: 1S -130.049889428 Ry :2S 002: 2S -9.057657365 Ry :2PP002: 2P* -5.858716950 Ry :2P 002: 2P -5.811227323 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249721 0.000000 14883.083166 14889.332887 :RTO002: 2 7.325674 0.000000 1886.295194 1893.620868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0000227 for atom 1 spin 1) 0.0000139 :BIG check (qbig,qrms,qtot) 0.758D-05 0.116D-04 0.139D-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 6.63431 DISTAN 0.0000205 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000139 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7493 Expected 0.0527 Next 0.0525 All 0.7860 :INFO : Bounds 0.802D-01 0.200D+00 0.190D+01 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 2.883 RED 0.749 PRED 0.053 NEXT 0.053 :INFO : DMIXM and Projections 0.802D-01 0.525D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.207D-04 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.462D-03 |PRATT|= 0.929D-04 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.534 0.000 0.000 11.534 partial forces :FOR002: 2.ATOM 8.054 0.000 0.000 -8.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.659 6.659 6.659 partial forces :FCA002: 2.ATOM -4.650 -4.650 -4.650 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.659157649 6.659157649 6.659157649 partial forces :FGL002: 2.ATOM -4.649978820 -4.649978820 -4.649978820 partial forces ------- FeSi.scf0 -------- --------- :ITE624:624. 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 = 2.81713 *10**21 V / m**2 V20 TOT/SRF= 2.43971 0.10883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40857 0.00000 0.00000 -1.40857 0.00000 0.00000 0.00000 -1.40857 0.00000 0.00000 -1.40857 0.00000 0.00000 0.00000 2.81713 0.00000 0.00000 2.81713 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 = -3.07522 *10**21 V / m**2 V20 TOT/SRF= -2.66322 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 1.53761 0.00000 0.00000 1.53761 0.00000 0.00000 0.00000 1.53761 0.00000 0.00000 1.53761 0.00000 0.00000 0.00000 -3.07522 0.00000 0.00000 -3.07522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.275 0.000 0.000 115.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.929 0.000 0.000 -185.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609172E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609172E-03 :DEN : DENSITY INTEGRALS = -5375.614295 (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: -3.1594287 -3.1594287 -3.1594287 -3.1554389 -3.1448725 :EIG00006: -3.1448725 -3.1448725 -3.1411958 -3.1411958 -3.1398419 :EIG00011: -3.1398419 -3.1398419 -0.1815599 0.2045869 0.2045869 :EIG00016: 0.2045869 0.4031572 0.4031572 0.4031572 0.5097921 :EIG00021: 0.5097921 0.5097921 0.5373633 0.5571158 0.5571158 :EIG00026: 0.5736559 0.5736559 0.5736559 0.6174819 0.6174819 :EIG00031: 0.6174819 0.7212898 0.7212898 0.7212898 0.7316207 :EIG00036: 0.7316207 0.7857211 0.7857211 0.7857211 0.9737268 :EIG00041: 0.9737268 0.9737268 1.0152433 1.0152433 1.0599619 :EIG00046: 1.0599619 1.0599619 1.1730421 1.2531422 1.2531422 :EIG00051: 1.2531422 1.3936883 1.3936883 1.3936883 1.4904943 :EIG00056: 1.5382112 1.5426584 1.5426584 1.5426584 1.8747240 :EIG00061: 1.8747240 2.0495341 2.0495341 2.0495341 2.1078302 :EIG00066: 2.1495461 2.1495461 2.2018764 2.2018764 2.2018764 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748024 2.4748024 :EIG00076: 2.4748024 2.5106622 2.5106622 2.5434641 2.5434641 :EIG00081: 2.5434641 2.7227997 2.7227997 2.7227997 2.7763928 :EIG00086: 2.8886114 2.8886114 2.8886114 2.9033591 2.9310443 :EIG00091: 2.9310443 2.9310443 ******************************************************** :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 0.568943 0.599413 2.00000000 :BAN00027: 27 0.571552 0.624423 2.00000000 :BAN00028: 28 0.572438 0.625394 2.00000000 :BAN00029: 29 0.600683 0.683205 2.00000000 :BAN00030: 30 0.613684 0.684207 2.00000000 :BAN00031: 31 0.617482 0.688942 2.00000000 :BAN00032: 32 0.653681 0.721290 2.00000000 :BAN00033: 33 0.670733 0.721290 2.00000000 :BAN00034: 34 0.671304 0.730183 2.00000000 :BAN00035: 35 0.692341 0.737224 2.00000000 :BAN00036: 36 0.692696 0.739971 2.00000000 :BAN00037: 37 0.747331 0.786436 0.00000000 :BAN00038: 38 0.752434 0.787880 0.00000000 :BAN00039: 39 0.776900 0.883128 0.00000000 :BAN00040: 40 0.777448 0.973727 0.00000000 :BAN00041: 41 0.898968 1.152159 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.)= 0.73997 :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 = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991506 :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 1.4228 2.5922 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.692008 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235992 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350452583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.728 0.000 0.000 -103.728 :1S 001: 1S -513.046791267 Ry :2S 001: 2S -58.979255234 Ry :2PP001: 2P* -50.680790475 Ry :2P 001: 2P -49.763422051 Ry :3S 001: 3S -5.640421765 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.899 0.000 0.000 177.899 :1S 002: 1S -130.049875766 Ry :2S 002: 2S -9.057647341 Ry :2PP002: 2P* -5.858706681 Ry :2P 002: 2P -5.811217068 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249735 0.000000 14883.083100 14889.332835 :RTO002: 2 7.325620 0.000000 1886.295141 1893.620761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0000211 for atom 2 spin 1) 0.0000204 :BIG check (qbig,qrms,qtot) 0.703D-05 0.145D-04 0.204D-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 6.63431 DISTAN 0.0000348 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000201 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.5797 Expected 0.0525 Next 0.0162 All 1.4662 :INFO : Bounds 0.547D-01 0.200D+00 0.619D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 2.912 RED 1.580 PRED 0.053 NEXT 0.016 :INFO : DMIXM and Projections 0.547D-01 0.162D-01 :DIRP : |BROYD|= 0.697D-04 |PRATT|= 0.242D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.930D-04 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.547 0.000 0.000 11.547 partial forces :FOR002: 2.ATOM 8.030 0.000 0.000 -8.030 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.667 6.667 6.667 partial forces :FCA002: 2.ATOM -4.636 -4.636 -4.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.666663203 6.666663203 6.666663203 partial forces :FGL002: 2.ATOM -4.636122414 -4.636122414 -4.636122414 partial forces ------- FeSi.scf0 -------- --------- :ITE625:625. 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 = 2.82109 *10**21 V / m**2 V20 TOT/SRF= 2.44314 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41055 0.00000 0.00000 -1.41055 0.00000 0.00000 0.00000 -1.41055 0.00000 0.00000 -1.41055 0.00000 0.00000 0.00000 2.82109 0.00000 0.00000 2.82109 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 = -3.07503 *10**21 V / m**2 V20 TOT/SRF= -2.66305 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 1.53752 0.00000 0.00000 1.53752 0.00000 0.00000 0.00000 1.53752 0.00000 0.00000 1.53752 0.00000 0.00000 0.00000 -3.07503 0.00000 0.00000 -3.07503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.260 0.000 0.000 115.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.978 0.000 0.000 -185.978 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609301E-03 :DEN : DENSITY INTEGRALS = -5375.614286 (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 0.96536 -0.82482 v5,v5c,v5x 0.14054 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: -3.1594380 -3.1594380 -3.1594380 -3.1554484 -3.1448641 :EIG00006: -3.1448641 -3.1448641 -3.1411873 -3.1411873 -3.1398336 :EIG00011: -3.1398336 -3.1398336 -0.1815612 0.2045856 0.2045856 :EIG00016: 0.2045856 0.4031575 0.4031575 0.4031575 0.5097893 :EIG00021: 0.5097893 0.5097893 0.5373598 0.5571150 0.5571150 :EIG00026: 0.5736605 0.5736605 0.5736605 0.6174862 0.6174862 :EIG00031: 0.6174862 0.7212917 0.7212917 0.7212917 0.7316293 :EIG00036: 0.7316293 0.7857192 0.7857192 0.7857192 0.9737231 :EIG00041: 0.9737231 0.9737231 1.0152430 1.0152430 1.0599654 :EIG00046: 1.0599654 1.0599654 1.1730416 1.2531434 1.2531434 :EIG00051: 1.2531434 1.3936875 1.3936875 1.3936875 1.4904910 :EIG00056: 1.5382111 1.5426582 1.5426582 1.5426582 1.8747240 :EIG00061: 1.8747240 2.0495325 2.0495325 2.0495325 2.1078273 :EIG00066: 2.1495444 2.1495444 2.2018742 2.2018742 2.2018742 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748026 2.4748026 :EIG00076: 2.4748026 2.5106608 2.5106608 2.5434648 2.5434648 :EIG00081: 2.5434648 2.7228002 2.7228002 2.7228002 2.7763935 :EIG00086: 2.8886111 2.8886111 2.8886111 2.9033567 2.9310428 :EIG00091: 2.9310428 2.9310428 ******************************************************** :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 0.568945 0.599417 2.00000000 :BAN00027: 27 0.571554 0.624423 2.00000000 :BAN00028: 28 0.572440 0.625394 2.00000000 :BAN00029: 29 0.600686 0.683213 2.00000000 :BAN00030: 30 0.613686 0.684215 2.00000000 :BAN00031: 31 0.617486 0.688946 2.00000000 :BAN00032: 32 0.653681 0.721292 2.00000000 :BAN00033: 33 0.670734 0.721292 2.00000000 :BAN00034: 34 0.671306 0.730192 2.00000000 :BAN00035: 35 0.692340 0.737228 2.00000000 :BAN00036: 36 0.692697 0.739972 2.00000000 :BAN00037: 37 0.747332 0.786436 0.00000000 :BAN00038: 38 0.752435 0.787879 0.00000000 :BAN00039: 39 0.776902 0.883127 0.00000000 :BAN00040: 40 0.777450 0.973723 0.00000000 :BAN00041: 41 0.898970 1.152157 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991489 :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 1.4229 2.5921 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.688494 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235915 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350345135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.719 0.000 0.000 -103.719 :1S 001: 1S -513.046790178 Ry :2S 001: 2S -58.979254038 Ry :2PP001: 2P* -50.680789316 Ry :2P 001: 2P -49.763420888 Ry :3S 001: 3S -5.640419310 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.933 0.000 0.000 177.933 :1S 002: 1S -130.049880001 Ry :2S 002: 2S -9.057651703 Ry :2PP002: 2P* -5.858711023 Ry :2P 002: 2P -5.811221409 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249727 0.000000 14883.083072 14889.332800 :RTO002: 2 7.325648 0.000000 1886.295145 1893.620794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000138 for atom 1 spin 1) 0.0000105 :BIG check (qbig,qrms,qtot) 0.460D-05 0.778D-05 0.105D-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 6.63432 DISTAN 0.0000265 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000164 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7877 Expected 0.0162 Next 0.0177 All 0.8089 :INFO : Bounds 0.676D-01 0.200D+00 0.564D+01 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 2.931 RED 0.788 PRED 0.016 NEXT 0.018 :INFO : DMIXM and Projections 0.676D-01 0.177D-01 :DIRP : |BROYD|= 0.401D-05 |PRATT|= 0.230D-04 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.757D-05 |PRATT|= 0.930D-04 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.541 0.000 0.000 11.541 partial forces :FOR002: 2.ATOM 8.045 0.000 0.000 -8.045 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.663 6.663 6.663 partial forces :FCA002: 2.ATOM -4.645 -4.645 -4.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.663199101 6.663199101 6.663199101 partial forces :FGL002: 2.ATOM -4.644782668 -4.644782668 -4.644782668 partial forces ------- FeSi.scf0 -------- --------- :ITE626:626. 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 = 2.82097 *10**21 V / m**2 V20 TOT/SRF= 2.44304 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41049 0.00000 0.00000 -1.41049 0.00000 0.00000 0.00000 -1.41049 0.00000 0.00000 -1.41049 0.00000 0.00000 0.00000 2.82097 0.00000 0.00000 2.82097 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 = -3.07503 *10**21 V / m**2 V20 TOT/SRF= -2.66305 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 1.53751 0.00000 0.00000 1.53751 0.00000 0.00000 0.00000 1.53751 0.00000 0.00000 1.53751 0.00000 0.00000 0.00000 -3.07503 0.00000 0.00000 -3.07503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.259 0.000 0.000 115.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.979 0.000 0.000 -185.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609331E-03 :DEN : DENSITY INTEGRALS = -5375.614277 (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 0.96536 -0.82482 v5,v5c,v5x 0.14054 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: -3.1594379 -3.1594379 -3.1594379 -3.1554482 -3.1448642 :EIG00006: -3.1448642 -3.1448642 -3.1411874 -3.1411874 -3.1398337 :EIG00011: -3.1398337 -3.1398337 -0.1815612 0.2045856 0.2045856 :EIG00016: 0.2045856 0.4031575 0.4031575 0.4031575 0.5097893 :EIG00021: 0.5097893 0.5097893 0.5373599 0.5571151 0.5571151 :EIG00026: 0.5736605 0.5736605 0.5736605 0.6174862 0.6174862 :EIG00031: 0.6174862 0.7212917 0.7212917 0.7212917 0.7316292 :EIG00036: 0.7316292 0.7857193 0.7857193 0.7857193 0.9737231 :EIG00041: 0.9737231 0.9737231 1.0152430 1.0152430 1.0599654 :EIG00046: 1.0599654 1.0599654 1.1730416 1.2531434 1.2531434 :EIG00051: 1.2531434 1.3936874 1.3936874 1.3936874 1.4904910 :EIG00056: 1.5382111 1.5426582 1.5426582 1.5426582 1.8747240 :EIG00061: 1.8747240 2.0495325 2.0495325 2.0495325 2.1078273 :EIG00066: 2.1495444 2.1495444 2.2018742 2.2018742 2.2018742 :EIG00071: 2.3174189 2.3174189 2.3174189 2.4748026 2.4748026 :EIG00076: 2.4748026 2.5106608 2.5106608 2.5434648 2.5434648 :EIG00081: 2.5434648 2.7228001 2.7228001 2.7228001 2.7763935 :EIG00086: 2.8886111 2.8886111 2.8886111 2.9033567 2.9310428 :EIG00091: 2.9310428 2.9310428 ******************************************************** :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 0.568945 0.599417 2.00000000 :BAN00027: 27 0.571554 0.624423 2.00000000 :BAN00028: 28 0.572440 0.625394 2.00000000 :BAN00029: 29 0.600686 0.683212 2.00000000 :BAN00030: 30 0.613686 0.684215 2.00000000 :BAN00031: 31 0.617486 0.688946 2.00000000 :BAN00032: 32 0.653681 0.721292 2.00000000 :BAN00033: 33 0.670734 0.721292 2.00000000 :BAN00034: 34 0.671306 0.730192 2.00000000 :BAN00035: 35 0.692340 0.737228 2.00000000 :BAN00036: 36 0.692697 0.739972 2.00000000 :BAN00037: 37 0.747332 0.786436 0.00000000 :BAN00038: 38 0.752435 0.787879 0.00000000 :BAN00039: 39 0.776902 0.883127 0.00000000 :BAN00040: 40 0.777450 0.973723 0.00000000 :BAN00041: 41 0.898970 1.152157 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991489 :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 1.4229 2.5921 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.688543 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235916 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350346064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.718 0.000 0.000 -103.718 :1S 001: 1S -513.046790515 Ry :2S 001: 2S -58.979254218 Ry :2PP001: 2P* -50.680789518 Ry :2P 001: 2P -49.763421088 Ry :3S 001: 3S -5.640419335 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.934 0.000 0.000 177.934 :1S 002: 1S -130.049879905 Ry :2S 002: 2S -9.057651719 Ry :2PP002: 2P* -5.858711031 Ry :2P 002: 2P -5.811221417 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249727 0.000000 14883.083066 14889.332794 :RTO002: 2 7.325649 0.000000 1886.295142 1893.620790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000136 for atom 1 spin 1) 0.0000103 :BIG check (qbig,qrms,qtot) 0.453D-05 0.766D-05 0.103D-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 6.63432 DISTAN 0.0000266 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000164 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.0039 Expected 0.0177 Next 0.0149 All 1.0039 :INFO : Bounds 0.673D-01 0.200D+00 0.673D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 2.945 RED 1.004 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.673D-01 0.149D-01 :DIRP : |BROYD|= 0.893D-05 |PRATT|= 0.231D-04 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.131D-04 |PRATT|= 0.930D-04 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.541 0.000 0.000 11.541 partial forces :FOR002: 2.ATOM 8.045 0.000 0.000 -8.045 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.663 6.663 6.663 partial forces :FCA002: 2.ATOM -4.645 -4.645 -4.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.663199101 6.663199101 6.663199101 partial forces :FGL002: 2.ATOM -4.644782668 -4.644782668 -4.644782668 partial forces ------- FeSi.scf0 -------- --------- :ITE627:627. 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 = 2.82082 *10**21 V / m**2 V20 TOT/SRF= 2.44290 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41041 0.00000 0.00000 -1.41041 0.00000 0.00000 0.00000 -1.41041 0.00000 0.00000 -1.41041 0.00000 0.00000 0.00000 2.82082 0.00000 0.00000 2.82082 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 = -3.07501 *10**21 V / m**2 V20 TOT/SRF= -2.66303 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 1.53750 0.00000 0.00000 1.53750 0.00000 0.00000 0.00000 1.53750 0.00000 0.00000 1.53750 0.00000 0.00000 0.00000 -3.07501 0.00000 0.00000 -3.07501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.254 0.000 0.000 115.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.977 0.000 0.000 -185.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609404E-03 :DEN : DENSITY INTEGRALS = -5375.614242 (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 0.96536 -0.82482 v5,v5c,v5x 0.14054 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: -3.1594379 -3.1594379 -3.1594379 -3.1554482 -3.1448644 :EIG00006: -3.1448644 -3.1448644 -3.1411876 -3.1411876 -3.1398339 :EIG00011: -3.1398339 -3.1398339 -0.1815613 0.2045855 0.2045855 :EIG00016: 0.2045855 0.4031574 0.4031574 0.4031574 0.5097893 :EIG00021: 0.5097893 0.5097893 0.5373599 0.5571150 0.5571150 :EIG00026: 0.5736604 0.5736604 0.5736604 0.6174860 0.6174860 :EIG00031: 0.6174860 0.7212916 0.7212916 0.7212916 0.7316290 :EIG00036: 0.7316290 0.7857192 0.7857192 0.7857192 0.9737231 :EIG00041: 0.9737231 0.9737231 1.0152429 1.0152429 1.0599653 :EIG00046: 1.0599653 1.0599653 1.1730416 1.2531433 1.2531433 :EIG00051: 1.2531433 1.3936874 1.3936874 1.3936874 1.4904910 :EIG00056: 1.5382111 1.5426581 1.5426581 1.5426581 1.8747239 :EIG00061: 1.8747239 2.0495324 2.0495324 2.0495324 2.1078273 :EIG00066: 2.1495444 2.1495444 2.2018741 2.2018741 2.2018741 :EIG00071: 2.3174188 2.3174188 2.3174188 2.4748025 2.4748025 :EIG00076: 2.4748025 2.5106607 2.5106607 2.5434647 2.5434647 :EIG00081: 2.5434647 2.7228001 2.7228001 2.7228001 2.7763934 :EIG00086: 2.8886110 2.8886110 2.8886110 2.9033566 2.9310427 :EIG00091: 2.9310427 2.9310427 ******************************************************** :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 0.568945 0.599417 2.00000000 :BAN00027: 27 0.571554 0.624423 2.00000000 :BAN00028: 28 0.572440 0.625394 2.00000000 :BAN00029: 29 0.600686 0.683212 2.00000000 :BAN00030: 30 0.613686 0.684215 2.00000000 :BAN00031: 31 0.617486 0.688946 2.00000000 :BAN00032: 32 0.653681 0.721292 2.00000000 :BAN00033: 33 0.670734 0.721292 2.00000000 :BAN00034: 34 0.671306 0.730191 2.00000000 :BAN00035: 35 0.692340 0.737228 2.00000000 :BAN00036: 36 0.692697 0.739972 2.00000000 :BAN00037: 37 0.747332 0.786436 0.00000000 :BAN00038: 38 0.752435 0.787879 0.00000000 :BAN00039: 39 0.776902 0.883127 0.00000000 :BAN00040: 40 0.777450 0.973723 0.00000000 :BAN00041: 41 0.898970 1.152157 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.)= 0.73997 :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 = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991490 :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 1.4229 2.5921 2.1573 0.0000 0.0000 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 0.2242 0.4662 0.3720 6.1722 0.6276 0.0240 0.5271 :VZZ001: EFG INSIDE SPHERE 1 = 2.688587 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1512 0.0005 -3.1503 0.0004 -3.1493 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 0.2189 0.9164 0.4309 0.1573 0.5673 0.0136 0.5992 :VZZ002: EFG INSIDE SPHERE 2 = -3.235918 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.350352734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.1958553689 = 26.2793068594 sum_i Sigma_oo(i)*n(i)/2= 81.666919022 *n/2= 81.7923391777 :EORB -1.05734683023 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.713 0.000 0.000 -103.713 :1S 001: 1S -513.046790864 Ry :2S 001: 2S -58.979254453 Ry :2PP001: 2P* -50.680789770 Ry :2P 001: 2P -49.763421339 Ry :3S 001: 3S -5.640419444 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.933 0.000 0.000 177.933 :1S 002: 1S -130.049880610 Ry :2S 002: 2S -9.057652041 Ry :2PP002: 2P* -5.858711379 Ry :2P 002: 2P -5.811221764 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249727 0.000000 14883.083037 14889.332765 :RTO002: 2 7.325649 0.000000 1886.295139 1893.620788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6709328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6934811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000133 for atom 1 spin 1) 0.0000102 :BIG check (qbig,qrms,qtot) 0.444D-05 0.755D-05 0.102D-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 6.63433 DISTAN 0.0000268 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000165 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.0055 Expected 0.0149 Next 0.0194 All 1.0042 :INFO : Bounds 0.671D-01 0.200D+00 0.516D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 2.970 RED 1.005 PRED 0.015 NEXT 0.019 :INFO : DMIXM and Projections 0.671D-01 0.194D-01 :DIRP : |BROYD|= 0.281D-05 |PRATT|= 0.233D-04 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.610D-05 |PRATT|= 0.931D-04 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6934803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.541 0.000 0.000 11.541 partial forces :FOR002: 2.ATOM 8.044 0.000 0.000 -8.044 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.663 6.663 6.663 partial forces :FCA002: 2.ATOM -4.644 -4.644 -4.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.663199101 6.663199101 6.663199101 partial forces :FGL002: 2.ATOM -4.644205318 -4.644205318 -4.644205318 partial forces