------- FeSi.scf0 -------- --------- :ITE723:723. 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 = 2.88697 *10**21 V / m**2 V20 TOT/SRF= 2.50019 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44349 0.00000 0.00000 -1.44349 0.00000 0.00000 0.00000 -1.44349 0.00000 0.00000 -1.44349 0.00000 0.00000 0.00000 2.88697 0.00000 0.00000 2.88697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38495E+00 :EFG002: EFG = -3.07239 *10**21 V / m**2 V20 TOT/SRF= -2.66076 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53619 0.00000 0.00000 1.53619 0.00000 0.00000 0.00000 1.53619 0.00000 0.00000 1.53619 0.00000 0.00000 0.00000 -3.07239 0.00000 0.00000 -3.07239 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 115.638 0.000 0.000 115.638 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.494 0.000 0.000 -186.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611375E-03 :DEN : DENSITY INTEGRALS = -5375.587093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82484 v5,v5c,v5x 0.14057 0.96541 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 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: -3.1599577 -3.1599577 -3.1599577 -3.1559721 -3.1450916 :EIG00006: -3.1450916 -3.1450916 -3.1414156 -3.1414156 -3.1400646 :EIG00011: -3.1400646 -3.1400646 -0.1815391 0.2045949 0.2045949 :EIG00016: 0.2045949 0.4031237 0.4031237 0.4031237 0.5096238 :EIG00021: 0.5096238 0.5096238 0.5371009 0.5569413 0.5569413 :EIG00026: 0.5735069 0.5735069 0.5735069 0.6173832 0.6173832 :EIG00031: 0.6173832 0.7210587 0.7210587 0.7210587 0.7314614 :EIG00036: 0.7314614 0.7854086 0.7854086 0.7854086 0.9735705 :EIG00041: 0.9735705 0.9735705 1.0151154 1.0151154 1.0599012 :EIG00046: 1.0599012 1.0599012 1.1729954 1.2530950 1.2530950 :EIG00051: 1.2530950 1.3937083 1.3937083 1.3937083 1.4904456 :EIG00056: 1.5382004 1.5426600 1.5426600 1.5426600 1.8747505 :EIG00061: 1.8747505 2.0495342 2.0495342 2.0495342 2.1077734 :EIG00066: 2.1495675 2.1495675 2.2018994 2.2018994 2.2018994 :EIG00071: 2.3174374 2.3174374 2.3174374 2.4748174 2.4748174 :EIG00076: 2.4748174 2.5107005 2.5107005 2.5434684 2.5434684 :EIG00081: 2.5434684 2.7227982 2.7227982 2.7227982 2.7764408 :EIG00086: 2.8885653 2.8885653 2.8885653 2.9033236 2.9310310 :EIG00091: 2.9310310 2.9310310 ******************************************************** :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 0.568764 0.599291 2.00000000 :BAN00027: 27 0.571379 0.624189 2.00000000 :BAN00028: 28 0.572262 0.625154 2.00000000 :BAN00029: 29 0.600539 0.683058 2.00000000 :BAN00030: 30 0.613571 0.684073 2.00000000 :BAN00031: 31 0.617383 0.688737 2.00000000 :BAN00032: 32 0.653423 0.721059 2.00000000 :BAN00033: 33 0.670515 0.721059 2.00000000 :BAN00034: 34 0.671087 0.730022 2.00000000 :BAN00035: 35 0.692032 0.737015 2.00000000 :BAN00036: 36 0.692443 0.739703 2.00000000 :BAN00037: 37 0.747032 0.786187 0.00000000 :BAN00038: 38 0.752150 0.787631 0.00000000 :BAN00039: 39 0.776648 0.882942 0.00000000 :BAN00040: 40 0.777196 0.973570 0.00000000 :BAN00041: 41 0.898790 1.152159 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73970 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81551 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4250 2.5911 2.1558 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1479 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4663 0.3722 6.1719 0.6272 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.608975 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840760 :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 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9164 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.232892 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.365552415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.304 0.000 0.000 -104.304 :1S 001: 1S -513.047114195 Ry :2S 001: 2S -58.979652565 Ry :2PP001: 2P* -50.681180031 Ry :2P 001: 2P -49.763812263 Ry :3S 001: 3S -5.640759955 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.260 0.000 0.000 178.260 :1S 002: 1S -130.049762139 Ry :2S 002: 2S -9.057542848 Ry :2PP002: 2P* -5.858601540 Ry :2P 002: 2P -5.811111973 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250728 0.000000 14883.084614 14889.335342 :RTO002: 2 7.324826 0.000000 1886.295042 1893.619868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6945763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001129 :DIS : CHARGE DISTANCE ( 0.0001778 for atom 1 spin 1) 0.0001454 :BIG check (qbig,qrms,qtot) 0.593D-04 0.105D-03 0.145D-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 6.63532 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000890 :REDuction and DMIX in Broyd: 1.0997 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6945667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.334 0.000 0.000 11.334 partial forces :FOR002: 2.ATOM 8.234 0.000 0.000 -8.234 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.544 6.544 6.544 partial forces :FCA002: 2.ATOM -4.754 -4.754 -4.754 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.543687602 6.543687602 6.543687602 partial forces :FGL002: 2.ATOM -4.753901863 -4.753901863 -4.753901863 partial forces ------- FeSi.scf0 -------- --------- :ITE724:724. 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 = 2.88387 *10**21 V / m**2 V20 TOT/SRF= 2.49751 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44194 0.00000 0.00000 -1.44194 0.00000 0.00000 0.00000 -1.44194 0.00000 0.00000 -1.44194 0.00000 0.00000 0.00000 2.88387 0.00000 0.00000 2.88387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38495E+00 :EFG002: EFG = -3.07237 *10**21 V / m**2 V20 TOT/SRF= -2.66075 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 -3.07237 0.00000 0.00000 -3.07237 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 115.641 0.000 0.000 115.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.475 0.000 0.000 -186.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611371E-03 :DEN : DENSITY INTEGRALS = -5375.587625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82484 v5,v5c,v5x 0.14057 0.96541 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 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: -3.1599440 -3.1599440 -3.1599440 -3.1559582 -3.1450902 :EIG00006: -3.1450902 -3.1450902 -3.1414142 -3.1414142 -3.1400631 :EIG00011: -3.1400631 -3.1400631 -0.1815391 0.2045950 0.2045950 :EIG00016: 0.2045950 0.4031243 0.4031243 0.4031243 0.5096280 :EIG00021: 0.5096280 0.5096280 0.5371075 0.5569449 0.5569449 :EIG00026: 0.5735083 0.5735083 0.5735083 0.6173837 0.6173837 :EIG00031: 0.6173837 0.7210627 0.7210627 0.7210627 0.7314617 :EIG00036: 0.7314617 0.7854153 0.7854153 0.7854153 0.9735746 :EIG00041: 0.9735746 0.9735746 1.0151179 1.0151179 1.0599011 :EIG00046: 1.0599011 1.0599011 1.1729965 1.2530957 1.2530957 :EIG00051: 1.2530957 1.3937080 1.3937080 1.3937080 1.4904475 :EIG00056: 1.5382008 1.5426598 1.5426598 1.5426598 1.8747499 :EIG00061: 1.8747499 2.0495345 2.0495345 2.0495345 2.1077756 :EIG00066: 2.1495674 2.1495674 2.2018994 2.2018994 2.2018994 :EIG00071: 2.3174370 2.3174370 2.3174370 2.4748171 2.4748171 :EIG00076: 2.4748171 2.5106999 2.5106999 2.5434681 2.5434681 :EIG00081: 2.5434681 2.7227980 2.7227980 2.7227980 2.7764397 :EIG00086: 2.8885663 2.8885663 2.8885663 2.9033249 2.9310316 :EIG00091: 2.9310316 2.9310316 ******************************************************** :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 0.568767 0.599292 2.00000000 :BAN00027: 27 0.571382 0.624193 2.00000000 :BAN00028: 28 0.572265 0.625159 2.00000000 :BAN00029: 29 0.600541 0.683059 2.00000000 :BAN00030: 30 0.613573 0.684073 2.00000000 :BAN00031: 31 0.617384 0.688740 2.00000000 :BAN00032: 32 0.653428 0.721063 2.00000000 :BAN00033: 33 0.670519 0.721063 2.00000000 :BAN00034: 34 0.671091 0.730022 2.00000000 :BAN00035: 35 0.692039 0.737017 2.00000000 :BAN00036: 36 0.692448 0.739708 2.00000000 :BAN00037: 37 0.747038 0.786192 0.00000000 :BAN00038: 38 0.752155 0.787636 0.00000000 :BAN00039: 39 0.776652 0.882945 0.00000000 :BAN00040: 40 0.777200 0.973575 0.00000000 :BAN00041: 41 0.898792 1.152160 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73971 :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 = 0.81551 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4250 2.5912 2.1557 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1479 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4663 0.3722 6.1718 0.6272 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.611423 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840771 :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 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9164 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.232915 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.365311272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.301 0.000 0.000 -104.301 :1S 001: 1S -513.047105109 Ry :2S 001: 2S -58.979643841 Ry :2PP001: 2P* -50.681171216 Ry :2P 001: 2P -49.763803456 Ry :3S 001: 3S -5.640754146 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.250 0.000 0.000 178.250 :1S 002: 1S -130.049765375 Ry :2S 002: 2S -9.057545246 Ry :2PP002: 2P* -5.858603995 Ry :2P 002: 2P -5.811114425 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250733 0.000000 14883.084542 14889.335275 :RTO002: 2 7.324854 0.000000 1886.295049 1893.619903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6945663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000997 :DIS : CHARGE DISTANCE ( 0.0001489 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.496D-04 0.896D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63534 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000851 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9587 Expected 1.0000 Next 0.6919 All 0.9563 :INFO : Bounds 0.261D-01 0.200D+00 0.145D+00 0.261D-01 :DIRM : MEMORY 1/8 RESCALE 3.640 RED 0.959 PRED 1.000 NEXT 0.692 :INFO : DMIXM and Projections 0.261D-01 0.692D+00 :DIRP : |BROYD|= 0.604D-03 |PRATT|= 0.499D-04 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.188D-03 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.340 0.000 0.000 11.340 partial forces :FOR002: 2.ATOM 8.225 0.000 0.000 -8.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.547 6.547 6.547 partial forces :FCA002: 2.ATOM -4.749 -4.749 -4.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.547151703 6.547151703 6.547151703 partial forces :FGL002: 2.ATOM -4.748705711 -4.748705711 -4.748705711 partial forces ------- FeSi.scf0 -------- --------- :ITE725:725. 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 = 2.84641 *10**21 V / m**2 V20 TOT/SRF= 2.46507 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42321 0.00000 0.00000 -1.42321 0.00000 0.00000 0.00000 -1.42321 0.00000 0.00000 -1.42321 0.00000 0.00000 0.00000 2.84641 0.00000 0.00000 2.84641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38494E+00 :EFG002: EFG = -3.07217 *10**21 V / m**2 V20 TOT/SRF= -2.66057 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 1.53608 0.00000 0.00000 1.53608 0.00000 0.00000 0.00000 1.53608 0.00000 0.00000 1.53608 0.00000 0.00000 0.00000 -3.07217 0.00000 0.00000 -3.07217 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 115.675 0.000 0.000 115.675 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.258 0.000 0.000 -186.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611329E-03 :DEN : DENSITY INTEGRALS = -5375.592934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597878 -3.1597878 -3.1597878 -3.1558003 -3.1450839 :EIG00006: -3.1450839 -3.1450839 -3.1414078 -3.1414078 -3.1400554 :EIG00011: -3.1400554 -3.1400554 -0.1815396 0.2045965 0.2045965 :EIG00016: 0.2045965 0.4031305 0.4031305 0.4031305 0.5096756 :EIG00021: 0.5096756 0.5096756 0.5371815 0.5569841 0.5569841 :EIG00026: 0.5735190 0.5735190 0.5735190 0.6173846 0.6173846 :EIG00031: 0.6173846 0.7211040 0.7211040 0.7211040 0.7314566 :EIG00036: 0.7314566 0.7854888 0.7854888 0.7854888 0.9736213 :EIG00041: 0.9736213 0.9736213 1.0151431 1.0151431 1.0598963 :EIG00046: 1.0598963 1.0598963 1.1730084 1.2531019 1.2531019 :EIG00051: 1.2531019 1.3937055 1.3937055 1.3937055 1.4904701 :EIG00056: 1.5382052 1.5426565 1.5426565 1.5426565 1.8747422 :EIG00061: 1.8747422 2.0495385 2.0495385 2.0495385 2.1078018 :EIG00066: 2.1495665 2.1495665 2.2019006 2.2019006 2.2019006 :EIG00071: 2.3174322 2.3174323 2.3174323 2.4748126 2.4748126 :EIG00076: 2.4748126 2.5106939 2.5106939 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227945 2.7227946 2.7227946 2.7764272 :EIG00086: 2.8885762 2.8885762 2.8885762 2.9033405 2.9310385 :EIG00091: 2.9310385 2.9310385 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568796 0.599304 2.00000000 :BAN00027: 27 0.571409 0.624240 2.00000000 :BAN00028: 28 0.572293 0.625209 2.00000000 :BAN00029: 29 0.600558 0.683057 2.00000000 :BAN00030: 30 0.613591 0.684065 2.00000000 :BAN00031: 31 0.617385 0.688765 2.00000000 :BAN00032: 32 0.653482 0.721104 2.00000000 :BAN00033: 33 0.670558 0.721104 2.00000000 :BAN00034: 34 0.671130 0.730018 2.00000000 :BAN00035: 35 0.692113 0.737043 2.00000000 :BAN00036: 36 0.692495 0.739763 2.00000000 :BAN00037: 37 0.747098 0.786246 0.00000000 :BAN00038: 38 0.752213 0.787690 0.00000000 :BAN00039: 39 0.776694 0.882983 0.00000000 :BAN00040: 40 0.777243 0.973621 0.00000000 :BAN00041: 41 0.898820 1.152165 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73976 :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 = 0.81556 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1716 0.0240 2.1532 4.2916 0.0000 1.4249 2.5915 2.1553 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4664 0.3722 6.1716 0.6272 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.641060 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 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 0.9165 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233229 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362850548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.263 0.000 0.000 -104.263 :1S 001: 1S -513.047014426 Ry :2S 001: 2S -58.979556156 Ry :2PP001: 2P* -50.681082713 Ry :2P 001: 2P -49.763715034 Ry :3S 001: 3S -5.640694776 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.125 0.000 0.000 178.125 :1S 002: 1S -130.049800558 Ry :2S 002: 2S -9.057571007 Ry :2PP002: 2P* -5.858630392 Ry :2P 002: 2P -5.811140783 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250784 0.000000 14883.083824 14889.334609 :RTO002: 2 7.325144 0.000000 1886.295137 1893.620281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0002013 for atom 1 spin 1) 0.0001206 :BIG check (qbig,qrms,qtot) 0.671D-04 0.103D-03 0.121D-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 6.63563 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000550 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6039 Expected 0.6919 Next 0.9505 All 0.6402 :INFO : Bounds 0.408D-01 0.200D+00 0.105D+00 0.408D-01 :DIRM : MEMORY 2/8 RESCALE 3.723 RED 0.604 PRED 0.692 NEXT 0.951 :INFO : DMIXM and Projections 0.408D-01 0.951D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.446D-04 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.188D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.412 0.000 0.000 11.412 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.589 6.589 6.589 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.588720920 6.588720920 6.588720920 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE726:726. 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 = 2.83816 *10**21 V / m**2 V20 TOT/SRF= 2.45792 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 -1.41908 0.00000 0.00000 -1.41908 0.00000 0.00000 0.00000 -1.41908 0.00000 0.00000 -1.41908 0.00000 0.00000 0.00000 2.83816 0.00000 0.00000 2.83816 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 = 0.38494E+00 :EFG002: EFG = -3.07213 *10**21 V / m**2 V20 TOT/SRF= -2.66054 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 1.53606 0.00000 0.00000 1.53606 0.00000 0.00000 0.00000 1.53606 0.00000 0.00000 1.53606 0.00000 0.00000 0.00000 -3.07213 0.00000 0.00000 -3.07213 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 115.680 0.000 0.000 115.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.216 0.000 0.000 -186.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611323E-03 :DEN : DENSITY INTEGRALS = -5375.592113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597709 -3.1597709 -3.1597709 -3.1557831 -3.1451012 :EIG00006: -3.1451012 -3.1451012 -3.1414252 -3.1414252 -3.1400725 :EIG00011: -3.1400725 -3.1400725 -0.1815387 0.2045970 0.2045970 :EIG00016: 0.2045970 0.4031297 0.4031297 0.4031297 0.5096798 :EIG00021: 0.5096798 0.5096798 0.5371883 0.5569848 0.5569848 :EIG00026: 0.5735104 0.5735104 0.5735104 0.6173761 0.6173761 :EIG00031: 0.6173761 0.7211001 0.7211001 0.7211001 0.7314400 :EIG00036: 0.7314400 0.7854912 0.7854912 0.7854912 0.9736257 :EIG00041: 0.9736257 0.9736257 1.0151417 1.0151417 1.0598881 :EIG00046: 1.0598881 1.0598881 1.1730083 1.2530998 1.2530998 :EIG00051: 1.2530998 1.3937057 1.3937057 1.3937057 1.4904741 :EIG00056: 1.5382053 1.5426544 1.5426544 1.5426544 1.8747409 :EIG00061: 1.8747409 2.0495392 2.0495392 2.0495392 2.1078067 :EIG00066: 2.1495675 2.1495675 2.2019021 2.2019021 2.2019021 :EIG00071: 2.3174311 2.3174311 2.3174311 2.4748116 2.4748116 :EIG00076: 2.4748116 2.5106941 2.5106941 2.5434623 2.5434623 :EIG00081: 2.5434623 2.7227925 2.7227925 2.7227925 2.7764254 :EIG00086: 2.8885758 2.8885758 2.8885758 2.9033432 2.9310394 :EIG00091: 2.9310394 2.9310394 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568791 0.599297 2.00000000 :BAN00027: 27 0.571404 0.624239 2.00000000 :BAN00028: 28 0.572288 0.625208 2.00000000 :BAN00029: 29 0.600552 0.683043 2.00000000 :BAN00030: 30 0.613587 0.684049 2.00000000 :BAN00031: 31 0.617376 0.688757 2.00000000 :BAN00032: 32 0.653481 0.721100 2.00000000 :BAN00033: 33 0.670555 0.721100 2.00000000 :BAN00034: 34 0.671126 0.730002 2.00000000 :BAN00035: 35 0.692116 0.737035 2.00000000 :BAN00036: 36 0.692492 0.739761 2.00000000 :BAN00037: 37 0.747096 0.786245 0.00000000 :BAN00038: 38 0.752212 0.787691 0.00000000 :BAN00039: 39 0.776689 0.882982 0.00000000 :BAN00040: 40 0.777238 0.973626 0.00000000 :BAN00041: 41 0.898815 1.152166 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73976 :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 = 0.81556 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1717 0.0240 2.1532 4.2916 0.0000 1.4248 2.5916 2.1552 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4664 0.3722 6.1716 0.6272 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.647779 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 0.3397 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 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 0.9165 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233358 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363113270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.253 0.000 0.000 -104.253 :1S 001: 1S -513.047028509 Ry :2S 001: 2S -58.979568462 Ry :2PP001: 2P* -50.681095334 Ry :2P 001: 2P -49.763727626 Ry :3S 001: 3S -5.640700947 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.103 0.000 0.000 178.103 :1S 002: 1S -130.049801447 Ry :2S 002: 2S -9.057571052 Ry :2PP002: 2P* -5.858630493 Ry :2P 002: 2P -5.811140880 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250774 0.000000 14883.083934 14889.334708 :RTO002: 2 7.325122 0.000000 1886.295145 1893.620268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0001680 for atom 1 spin 1) 0.0000993 :BIG check (qbig,qrms,qtot) 0.560D-04 0.854D-04 0.993D-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 6.63573 DISTAN 0.0000550 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000459 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8281 Expected 0.9505 Next 0.4722 All 0.8344 :INFO : Bounds 0.489D-01 0.200D+00 0.212D+00 0.489D-01 :DIRM : MEMORY 3/8 RESCALE 3.775 RED 0.828 PRED 0.951 NEXT 0.472 :INFO : DMIXM and Projections 0.489D-01 0.472D+00 :DIRP : |BROYD|= 0.557D-03 |PRATT|= 0.445D-04 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.207D-02 |PRATT|= 0.188D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.427 0.000 0.000 11.427 partial forces :FOR002: 2.ATOM 8.113 0.000 0.000 -8.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.597 6.597 6.597 partial forces :FCA002: 2.ATOM -4.684 -4.684 -4.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.597381174 6.597381174 6.597381174 partial forces :FGL002: 2.ATOM -4.684042484 -4.684042484 -4.684042484 partial forces ------- FeSi.scf0 -------- --------- :ITE727:727. 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 = 2.80903 *10**21 V / m**2 V20 TOT/SRF= 2.43269 0.10882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40452 0.00000 0.00000 -1.40452 0.00000 0.00000 0.00000 -1.40452 0.00000 0.00000 -1.40452 0.00000 0.00000 0.00000 2.80903 0.00000 0.00000 2.80903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38495E+00 :EFG002: EFG = -3.07202 *10**21 V / m**2 V20 TOT/SRF= -2.66045 0.05504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53601 0.00000 0.00000 1.53601 0.00000 0.00000 0.00000 1.53601 0.00000 0.00000 1.53601 0.00000 0.00000 0.00000 -3.07202 0.00000 0.00000 -3.07202 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 115.691 0.000 0.000 115.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.081 0.000 0.000 -186.081 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611314E-03 :DEN : DENSITY INTEGRALS = -5375.588323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597171 -3.1597171 -3.1597171 -3.1557281 -3.1451709 :EIG00006: -3.1451709 -3.1451709 -3.1414950 -3.1414950 -3.1401414 :EIG00011: -3.1401414 -3.1401414 -0.1815351 0.2045989 0.2045989 :EIG00016: 0.2045989 0.4031260 0.4031260 0.4031260 0.5096921 :EIG00021: 0.5096921 0.5096921 0.5372090 0.5569839 0.5569839 :EIG00026: 0.5734750 0.5734750 0.5734750 0.6173421 0.6173421 :EIG00031: 0.6173421 0.7210811 0.7210811 0.7210811 0.7313746 :EIG00036: 0.7313746 0.7854945 0.7854945 0.7854945 0.9736388 :EIG00041: 0.9736388 0.9736388 1.0151335 1.0151335 1.0598559 :EIG00046: 1.0598559 1.0598559 1.1730067 1.2530913 1.2530913 :EIG00051: 1.2530913 1.3937064 1.3937064 1.3937064 1.4904879 :EIG00056: 1.5382057 1.5426461 1.5426461 1.5426461 1.8747361 :EIG00061: 1.8747361 2.0495414 2.0495414 2.0495414 2.1078239 :EIG00066: 2.1495712 2.1495712 2.2019076 2.2019076 2.2019076 :EIG00071: 2.3174271 2.3174271 2.3174271 2.4748078 2.4748078 :EIG00076: 2.4748078 2.5106951 2.5106951 2.5434557 2.5434557 :EIG00081: 2.5434557 2.7227846 2.7227846 2.7227846 2.7764193 :EIG00086: 2.8885732 2.8885732 2.8885732 2.9033525 2.9310420 :EIG00091: 2.9310420 2.9310420 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568772 0.599270 2.00000000 :BAN00027: 27 0.571384 0.624229 2.00000000 :BAN00028: 28 0.572269 0.625200 2.00000000 :BAN00029: 29 0.600527 0.682988 2.00000000 :BAN00030: 30 0.613574 0.683989 2.00000000 :BAN00031: 31 0.617342 0.688723 2.00000000 :BAN00032: 32 0.653474 0.721081 2.00000000 :BAN00033: 33 0.670538 0.721081 2.00000000 :BAN00034: 34 0.671109 0.729938 2.00000000 :BAN00035: 35 0.692120 0.737000 2.00000000 :BAN00036: 36 0.692476 0.739750 2.00000000 :BAN00037: 37 0.747085 0.786240 0.00000000 :BAN00038: 38 0.752201 0.787687 0.00000000 :BAN00039: 39 0.776666 0.882974 0.00000000 :BAN00040: 40 0.777214 0.973639 0.00000000 :BAN00041: 41 0.898793 1.152171 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73975 :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 = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2916 0.0000 1.4248 2.5921 2.1550 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4663 0.3722 6.1717 0.6272 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.671947 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840815 :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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 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 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233837 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364374200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.216 0.000 0.000 -104.216 :1S 001: 1S -513.047093216 Ry :2S 001: 2S -58.979625799 Ry :2PP001: 2P* -50.681154014 Ry :2P 001: 2P -49.763786179 Ry :3S 001: 3S -5.640730740 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.042 0.000 0.000 178.042 :1S 002: 1S -130.049802586 Ry :2S 002: 2S -9.057569693 Ry :2PP002: 2P* -5.858629295 Ry :2P 002: 2P -5.811139671 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250723 0.000000 14883.084441 14889.335164 :RTO002: 2 7.325013 0.000000 1886.295171 1893.620184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000183 :DIS : CHARGE DISTANCE ( 0.0000236 for atom 1 spin 1) 0.0000209 :BIG check (qbig,qrms,qtot) 0.785D-05 0.149D-04 0.209D-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 6.63615 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000201 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5003 Expected 0.4722 Next 0.9584 All 0.4442 :INFO : Bounds 0.979D-01 0.200D+00 0.104D+00 0.979D-01 :DIRM : MEMORY 4/8 RESCALE 3.713 RED 0.500 PRED 0.472 NEXT 0.958 :INFO : DMIXM and Projections 0.979D-01 0.958D+00 :DIRP : |BROYD|= 0.676D-04 |PRATT|= 0.487D-04 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.241D-03 |PRATT|= 0.167D-03 ANGLE= 8.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.475 0.000 0.000 11.475 partial forces :FOR002: 2.ATOM 8.039 0.000 0.000 -8.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.625 6.625 6.625 partial forces :FCA002: 2.ATOM -4.641 -4.641 -4.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.625093985 6.625093985 6.625093985 partial forces :FGL002: 2.ATOM -4.641318566 -4.641318566 -4.641318566 partial forces ------- FeSi.scf0 -------- --------- :ITE728:728. 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 = 2.81071 *10**21 V / m**2 V20 TOT/SRF= 2.43415 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 -1.40536 0.00000 0.00000 -1.40536 0.00000 0.00000 0.00000 -1.40536 0.00000 0.00000 -1.40536 0.00000 0.00000 0.00000 2.81071 0.00000 0.00000 2.81071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38495E+00 :EFG002: EFG = -3.07210 *10**21 V / m**2 V20 TOT/SRF= -2.66052 0.05504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53605 0.00000 0.00000 1.53605 0.00000 0.00000 0.00000 1.53605 0.00000 0.00000 1.53605 0.00000 0.00000 0.00000 -3.07210 0.00000 0.00000 -3.07210 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 115.682 0.000 0.000 115.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.122 0.000 0.000 -186.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886075E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886075E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611341E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611341E-03 :DEN : DENSITY INTEGRALS = -5375.588322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597175 -3.1597175 -3.1597175 -3.1557286 -3.1451691 :EIG00006: -3.1451691 -3.1451691 -3.1414932 -3.1414932 -3.1401396 :EIG00011: -3.1401396 -3.1401396 -0.1815356 0.2045983 0.2045983 :EIG00016: 0.2045983 0.4031264 0.4031264 0.4031264 0.5096917 :EIG00021: 0.5096917 0.5096917 0.5372094 0.5569840 0.5569840 :EIG00026: 0.5734763 0.5734763 0.5734763 0.6173430 0.6173430 :EIG00031: 0.6173430 0.7210821 0.7210821 0.7210821 0.7313765 :EIG00036: 0.7313765 0.7854945 0.7854945 0.7854945 0.9736381 :EIG00041: 0.9736381 0.9736381 1.0151333 1.0151333 1.0598566 :EIG00046: 1.0598566 1.0598566 1.1730070 1.2530920 1.2530920 :EIG00051: 1.2530921 1.3937059 1.3937059 1.3937059 1.4904875 :EIG00056: 1.5382059 1.5426456 1.5426456 1.5426456 1.8747359 :EIG00061: 1.8747359 2.0495407 2.0495407 2.0495407 2.1078232 :EIG00066: 2.1495705 2.1495705 2.2019068 2.2019068 2.2019068 :EIG00071: 2.3174271 2.3174271 2.3174271 2.4748079 2.4748079 :EIG00076: 2.4748079 2.5106944 2.5106944 2.5434559 2.5434559 :EIG00081: 2.5434559 2.7227847 2.7227847 2.7227847 2.7764195 :EIG00086: 2.8885731 2.8885731 2.8885731 2.9033520 2.9310412 :EIG00091: 2.9310412 2.9310412 ******************************************************** :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 0.568772 0.599271 2.00000000 :BAN00027: 27 0.571385 0.624229 2.00000000 :BAN00028: 28 0.572269 0.625201 2.00000000 :BAN00029: 29 0.600528 0.682990 2.00000000 :BAN00030: 30 0.613574 0.683990 2.00000000 :BAN00031: 31 0.617343 0.688724 2.00000000 :BAN00032: 32 0.653475 0.721082 2.00000000 :BAN00033: 33 0.670539 0.721082 2.00000000 :BAN00034: 34 0.671109 0.729940 2.00000000 :BAN00035: 35 0.692121 0.737001 2.00000000 :BAN00036: 36 0.692477 0.739751 2.00000000 :BAN00037: 37 0.747085 0.786240 0.00000000 :BAN00038: 38 0.752202 0.787687 0.00000000 :BAN00039: 39 0.776667 0.882974 0.00000000 :BAN00040: 40 0.777215 0.973638 0.00000000 :BAN00041: 41 0.898793 1.152170 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73975 :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 = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2916 0.0000 1.4248 2.5921 2.1550 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2243 0.4663 0.3722 6.1717 0.6272 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.671517 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 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 0.4310 0.1573 0.5673 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233805 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364326931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.249594347 = 26.2876364437 sum_i Sigma_oo(i)*n(i)/2= 81.7159501902 *n/2= 81.8408871307 :EORB -1.05582069686 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.216 0.000 0.000 -104.216 :1S 001: 1S -513.047092634 Ry :2S 001: 2S -58.979625390 Ry :2PP001: 2P* -50.681153595 Ry :2P 001: 2P -49.763785761 Ry :3S 001: 3S -5.640729718 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.077 0.000 0.000 178.077 :1S 002: 1S -130.049804279 Ry :2S 002: 2S -9.057571541 Ry :2PP002: 2P* -5.858631128 Ry :2P 002: 2P -5.811141504 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250718 0.000000 14883.084438 14889.335156 :RTO002: 2 7.325027 0.000000 1886.295170 1893.620197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6719099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0000187 for atom 1 spin 1) 0.0000154 :BIG check (qbig,qrms,qtot) 0.623D-05 0.111D-04 0.154D-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 6.63622 DISTAN 0.0000252 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000170 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8358 Expected 0.9584 Next 0.1507 All 0.8467 :INFO : Bounds 0.116D+00 0.200D+00 0.664D+00 0.116D+00 :DIRM : MEMORY 5/8 RESCALE 3.684 RED 0.836 PRED 0.958 NEXT 0.151 :INFO : DMIXM and Projections 0.116D+00 0.151D+00 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.469D-04 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.167D-03 ANGLE= 6.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.466 0.000 0.000 11.466 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 6.620 6.620 6.620 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 6.619897833 6.619897833 6.619897833 partial forces :FGL002: 2.ATOM -4.644782668 -4.644782668 -4.644782668 partial forces ------- FeSi.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.82120 *10**21 V / m**2 V20 TOT/SRF= 2.44323 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 -1.41060 0.00000 0.00000 -1.41060 0.00000 0.00000 0.00000 -1.41060 0.00000 0.00000 -1.41060 0.00000 0.00000 0.00000 2.82120 0.00000 0.00000 2.82120 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 = 0.38494E+00 :EFG002: EFG = -3.07252 *10**21 V / m**2 V20 TOT/SRF= -2.66088 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 -3.07252 0.00000 0.00000 -3.07252 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 115.642 0.000 0.000 115.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.334 0.000 0.000 -186.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885961E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611479E-03 :DEN : DENSITY INTEGRALS = -5375.587833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597291 -3.1597291 -3.1597291 -3.1557403 -3.1451633 :EIG00006: -3.1451633 -3.1451633 -3.1414875 -3.1414875 -3.1401340 :EIG00011: -3.1401340 -3.1401340 -0.1815380 0.2045957 0.2045957 :EIG00016: 0.2045957 0.4031275 0.4031275 0.4031275 0.5096871 :EIG00021: 0.5096871 0.5096871 0.5372070 0.5569814 0.5569814 :EIG00026: 0.5734806 0.5734806 0.5734806 0.6173459 0.6173459 :EIG00031: 0.6173459 0.7210833 0.7210833 0.7210833 0.7313838 :EIG00036: 0.7313838 0.7854894 0.7854894 0.7854894 0.9736318 :EIG00041: 0.9736318 0.9736318 1.0151304 1.0151304 1.0598590 :EIG00046: 1.0598590 1.0598590 1.1730076 1.2530950 1.2530950 :EIG00051: 1.2530950 1.3937039 1.3937039 1.3937039 1.4904845 :EIG00056: 1.5382070 1.5426434 1.5426434 1.5426434 1.8747349 :EIG00061: 1.8747349 2.0495369 2.0495369 2.0495369 2.1078188 :EIG00066: 2.1495671 2.1495671 2.2019031 2.2019031 2.2019031 :EIG00071: 2.3174277 2.3174277 2.3174277 2.4748090 2.4748090 :EIG00076: 2.4748090 2.5106914 2.5106914 2.5434572 2.5434572 :EIG00081: 2.5434572 2.7227851 2.7227851 2.7227851 2.7764212 :EIG00086: 2.8885717 2.8885717 2.8885717 2.9033486 2.9310369 :EIG00091: 2.9310369 2.9310369 ******************************************************** :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 0.568774 0.599274 2.00000000 :BAN00027: 27 0.571387 0.624228 2.00000000 :BAN00028: 28 0.572272 0.625199 2.00000000 :BAN00029: 29 0.600529 0.682996 2.00000000 :BAN00030: 30 0.613574 0.683998 2.00000000 :BAN00031: 31 0.617346 0.688728 2.00000000 :BAN00032: 32 0.653473 0.721083 2.00000000 :BAN00033: 33 0.670540 0.721083 2.00000000 :BAN00034: 34 0.671110 0.729947 2.00000000 :BAN00035: 35 0.692118 0.737004 2.00000000 :BAN00036: 36 0.692478 0.739750 2.00000000 :BAN00037: 37 0.747083 0.786238 0.00000000 :BAN00038: 38 0.752199 0.787684 0.00000000 :BAN00039: 39 0.776666 0.882971 0.00000000 :BAN00040: 40 0.777215 0.973632 0.00000000 :BAN00041: 41 0.898793 1.152166 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73975 :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 = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4238 2.5920 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.674515 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233520 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363399960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.219 0.000 0.000 -104.219 :1S 001: 1S -513.047097810 Ry :2S 001: 2S -58.979631405 Ry :2PP001: 2P* -50.681159600 Ry :2P 001: 2P -49.763791765 Ry :3S 001: 3S -5.640730168 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.256 0.000 0.000 178.256 :1S 002: 1S -130.049809200 Ry :2S 002: 2S -9.057578204 Ry :2PP002: 2P* -5.858637647 Ry :2P 002: 2P -5.811148026 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250795 0.000000 14883.084473 14889.335268 :RTO002: 2 7.325316 0.000000 1886.295159 1893.620475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0002457 for atom 1 spin 1) 0.0001322 :BIG check (qbig,qrms,qtot) 0.819D-04 0.123D-03 0.132D-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 6.63663 DISTAN 0.0000712 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000613 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 3.2349 Expected 0.1507 Next 0.0736 All 3.5421 :INFO : Bounds 0.578D-01 0.200D+00 0.136D+01 0.578D-01 :DIRM : MEMORY 6/8 RESCALE 3.725 RED 3.235 PRED 0.151 NEXT 0.074 :INFO : DMIXM and Projections 0.578D-01 0.736D-01 :DIRP : |BROYD|= 0.291D-03 |PRATT|= 0.670D-04 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.296D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.423 0.000 0.000 11.423 partial forces :FOR002: 2.ATOM 8.078 0.000 0.000 -8.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.595 6.595 6.595 partial forces :FCA002: 2.ATOM -4.664 -4.664 -4.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.595071773 6.595071773 6.595071773 partial forces :FGL002: 2.ATOM -4.663835226 -4.663835226 -4.663835226 partial forces ------- FeSi.scf0 -------- --------- :ITE730:730. 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 = 2.81815 *10**21 V / m**2 V20 TOT/SRF= 2.44059 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 -1.40908 0.00000 0.00000 -1.40908 0.00000 0.00000 0.00000 -1.40908 0.00000 0.00000 -1.40908 0.00000 0.00000 0.00000 2.81815 0.00000 0.00000 2.81815 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 = 0.38494E+00 :EFG002: EFG = -3.07224 *10**21 V / m**2 V20 TOT/SRF= -2.66064 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 1.53612 0.00000 0.00000 1.53612 0.00000 0.00000 0.00000 1.53612 0.00000 0.00000 1.53612 0.00000 0.00000 0.00000 -3.07224 0.00000 0.00000 -3.07224 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 115.662 0.000 0.000 115.662 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.204 0.000 0.000 -186.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611403E-03 :DEN : DENSITY INTEGRALS = -5375.589256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597244 -3.1597244 -3.1597244 -3.1557356 -3.1451526 :EIG00006: -3.1451526 -3.1451526 -3.1414767 -3.1414767 -3.1401233 :EIG00011: -3.1401233 -3.1401233 -0.1815371 0.2045973 0.2045973 :EIG00016: 0.2045973 0.4031278 0.4031278 0.4031278 0.5096902 :EIG00021: 0.5096902 0.5096902 0.5372080 0.5569853 0.5569853 :EIG00026: 0.5734854 0.5734854 0.5734854 0.6173509 0.6173509 :EIG00031: 0.6173509 0.7210885 0.7210885 0.7210885 0.7313920 :EIG00036: 0.7313920 0.7854960 0.7854960 0.7854960 0.9736359 :EIG00041: 0.9736359 0.9736359 1.0151355 1.0151355 1.0598638 :EIG00046: 1.0598638 1.0598638 1.1730081 1.2530950 1.2530950 :EIG00051: 1.2530950 1.3937051 1.3937051 1.3937051 1.4904849 :EIG00056: 1.5382064 1.5426466 1.5426466 1.5426466 1.8747362 :EIG00061: 1.8747362 2.0495393 2.0495393 2.0495393 2.1078196 :EIG00066: 2.1495687 2.1495687 2.2019046 2.2019046 2.2019046 :EIG00071: 2.3174280 2.3174280 2.3174280 2.4748088 2.4748088 :EIG00076: 2.4748088 2.5106931 2.5106931 2.5434575 2.5434575 :EIG00081: 2.5434575 2.7227864 2.7227864 2.7227864 2.7764207 :EIG00086: 2.8885737 2.8885737 2.8885737 2.9033498 2.9310398 :EIG00091: 2.9310398 2.9310398 ******************************************************** :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 0.568779 0.599278 2.00000000 :BAN00027: 27 0.571391 0.624233 2.00000000 :BAN00028: 28 0.572276 0.625204 2.00000000 :BAN00029: 29 0.600534 0.683003 2.00000000 :BAN00030: 30 0.613578 0.684005 2.00000000 :BAN00031: 31 0.617351 0.688734 2.00000000 :BAN00032: 32 0.653478 0.721088 2.00000000 :BAN00033: 33 0.670545 0.721088 2.00000000 :BAN00034: 34 0.671115 0.729955 2.00000000 :BAN00035: 35 0.692123 0.737011 2.00000000 :BAN00036: 36 0.692483 0.739756 2.00000000 :BAN00037: 37 0.747090 0.786243 0.00000000 :BAN00038: 38 0.752206 0.787690 0.00000000 :BAN00039: 39 0.776673 0.882977 0.00000000 :BAN00040: 40 0.777222 0.973636 0.00000000 :BAN00041: 41 0.898799 1.152168 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73976 :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 = 0.81542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4238 2.5920 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1718 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.673352 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233552 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363019448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.217 0.000 0.000 -104.217 :1S 001: 1S -513.047076326 Ry :2S 001: 2S -58.979610869 Ry :2PP001: 2P* -50.681138766 Ry :2P 001: 2P -49.763770961 Ry :3S 001: 3S -5.640720713 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.138 0.000 0.000 178.138 :1S 002: 1S -130.049806224 Ry :2S 002: 2S -9.057574456 Ry :2PP002: 2P* -5.858633969 Ry :2P 002: 2P -5.811144348 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250830 0.000000 14883.084304 14889.335134 :RTO002: 2 7.325324 0.000000 1886.295163 1893.620487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715009 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0001856 for atom 1 spin 1) 0.0001007 :BIG check (qbig,qrms,qtot) 0.619D-04 0.931D-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 6.63627 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000465 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7696 Expected 0.0736 Next 0.0447 All 0.7598 :INFO : Bounds 0.761D-01 0.200D+00 0.223D+01 0.761D-01 :DIRM : MEMORY 7/8 RESCALE 3.751 RED 0.770 PRED 0.074 NEXT 0.045 :INFO : DMIXM and Projections 0.761D-01 0.447D-01 :DIRP : |BROYD|= 0.259D-03 |PRATT|= 0.693D-04 ANGLE= 138.8 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.296D-03 ANGLE= 151.1 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.445 0.000 0.000 11.445 partial forces :FOR002: 2.ATOM 8.066 0.000 0.000 -8.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.608 6.608 6.608 partial forces :FCA002: 2.ATOM -4.657 -4.657 -4.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.607773478 6.607773478 6.607773478 partial forces :FGL002: 2.ATOM -4.656907023 -4.656907023 -4.656907023 partial forces ------- FeSi.scf0 -------- --------- :ITE731:731. 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 = 2.82081 *10**21 V / m**2 V20 TOT/SRF= 2.44289 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 -1.41040 0.00000 0.00000 -1.41040 0.00000 0.00000 0.00000 -1.41040 0.00000 0.00000 -1.41040 0.00000 0.00000 0.00000 2.82081 0.00000 0.00000 2.82081 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 = 0.38494E+00 :EFG002: EFG = -3.07247 *10**21 V / m**2 V20 TOT/SRF= -2.66084 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 1.53624 0.00000 0.00000 1.53624 0.00000 0.00000 0.00000 1.53624 0.00000 0.00000 1.53624 0.00000 0.00000 0.00000 -3.07247 0.00000 0.00000 -3.07247 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 115.659 0.000 0.000 115.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.308 0.000 0.000 -186.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611437E-03 :DEN : DENSITY INTEGRALS = -5375.588039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597285 -3.1597285 -3.1597285 -3.1557397 -3.1451618 :EIG00006: -3.1451618 -3.1451618 -3.1414859 -3.1414859 -3.1401325 :EIG00011: -3.1401325 -3.1401325 -0.1815378 0.2045959 0.2045959 :EIG00016: 0.2045959 0.4031275 0.4031275 0.4031275 0.5096876 :EIG00021: 0.5096876 0.5096876 0.5372071 0.5569819 0.5569819 :EIG00026: 0.5734812 0.5734812 0.5734812 0.6173466 0.6173466 :EIG00031: 0.6173466 0.7210840 0.7210840 0.7210840 0.7313849 :EIG00036: 0.7313849 0.7854903 0.7854903 0.7854903 0.9736324 :EIG00041: 0.9736324 0.9736324 1.0151311 1.0151311 1.0598597 :EIG00046: 1.0598597 1.0598597 1.1730076 1.2530949 1.2530949 :EIG00051: 1.2530949 1.3937040 1.3937040 1.3937040 1.4904846 :EIG00056: 1.5382069 1.5426439 1.5426439 1.5426439 1.8747351 :EIG00061: 1.8747351 2.0495373 2.0495373 2.0495373 2.1078191 :EIG00066: 2.1495674 2.1495674 2.2019033 2.2019033 2.2019033 :EIG00071: 2.3174277 2.3174277 2.3174277 2.4748089 2.4748089 :EIG00076: 2.4748089 2.5106916 2.5106916 2.5434572 2.5434572 :EIG00081: 2.5434572 2.7227852 2.7227852 2.7227853 2.7764211 :EIG00086: 2.8885720 2.8885720 2.8885720 2.9033488 2.9310374 :EIG00091: 2.9310374 2.9310374 ******************************************************** :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 0.568775 0.599275 2.00000000 :BAN00027: 27 0.571388 0.624229 2.00000000 :BAN00028: 28 0.572272 0.625200 2.00000000 :BAN00029: 29 0.600530 0.682997 2.00000000 :BAN00030: 30 0.613575 0.683998 2.00000000 :BAN00031: 31 0.617347 0.688728 2.00000000 :BAN00032: 32 0.653474 0.721084 2.00000000 :BAN00033: 33 0.670541 0.721084 2.00000000 :BAN00034: 34 0.671111 0.729948 2.00000000 :BAN00035: 35 0.692119 0.737005 2.00000000 :BAN00036: 36 0.692478 0.739751 2.00000000 :BAN00037: 37 0.747084 0.786238 0.00000000 :BAN00038: 38 0.752200 0.787685 0.00000000 :BAN00039: 39 0.776667 0.882972 0.00000000 :BAN00040: 40 0.777216 0.973632 0.00000000 :BAN00041: 41 0.898794 1.152167 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73975 :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 = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4238 2.5920 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.674320 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233526 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363347487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.229 0.000 0.000 -104.229 :1S 001: 1S -513.047093901 Ry :2S 001: 2S -58.979628098 Ry :2PP001: 2P* -50.681156188 Ry :2P 001: 2P -49.763788363 Ry :3S 001: 3S -5.640728866 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.233 0.000 0.000 178.233 :1S 002: 1S -130.049809374 Ry :2S 002: 2S -9.057577970 Ry :2PP002: 2P* -5.858637443 Ry :2P 002: 2P -5.811147822 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250800 0.000000 14883.084439 14889.335239 :RTO002: 2 7.325317 0.000000 1886.295162 1893.620479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369081 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0002378 for atom 1 spin 1) 0.0001281 :BIG check (qbig,qrms,qtot) 0.793D-04 0.119D-03 0.128D-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 6.63660 DISTAN 0.0000695 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000597 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.2688 Expected 0.0447 Next 0.0169 All 1.2835 :INFO : Bounds 0.593D-01 0.200D+00 0.593D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 3.777 RED 1.269 PRED 0.045 NEXT 0.017 :INFO : DMIXM and Projections 0.593D-01 0.169D-01 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.681D-04 ANGLE= 165.6 DEGREES :DIRB : |BROYD|= 0.959D-03 |PRATT|= 0.296D-03 ANGLE= 156.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6945317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.430 0.000 0.000 11.430 partial forces :FOR002: 2.ATOM 8.075 0.000 0.000 -8.075 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.599 6.599 6.599 partial forces :FCA002: 2.ATOM -4.662 -4.662 -4.662 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.599113225 6.599113225 6.599113225 partial forces :FGL002: 2.ATOM -4.662103175 -4.662103175 -4.662103175 partial forces ------- FeSi.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.82125 *10**21 V / m**2 V20 TOT/SRF= 2.44328 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 -1.41063 0.00000 0.00000 -1.41063 0.00000 0.00000 0.00000 -1.41063 0.00000 0.00000 -1.41063 0.00000 0.00000 0.00000 2.82125 0.00000 0.00000 2.82125 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 = 0.38494E+00 :EFG002: EFG = -3.07251 *10**21 V / m**2 V20 TOT/SRF= -2.66088 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 -3.07251 0.00000 0.00000 -3.07251 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 115.773 0.000 0.000 115.773 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.289 0.000 0.000 -186.289 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611171E-03 :DEN : DENSITY INTEGRALS = -5375.587110 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597317 -3.1597317 -3.1597317 -3.1557429 -3.1451708 :EIG00006: -3.1451708 -3.1451708 -3.1414950 -3.1414950 -3.1401415 :EIG00011: -3.1401415 -3.1401415 -0.1815375 0.2045957 0.2045957 :EIG00016: 0.2045957 0.4031266 0.4031266 0.4031266 0.5096867 :EIG00021: 0.5096867 0.5096867 0.5372059 0.5569790 0.5569790 :EIG00026: 0.5734760 0.5734760 0.5734760 0.6173425 0.6173425 :EIG00031: 0.6173425 0.7210793 0.7210793 0.7210793 0.7313774 :EIG00036: 0.7313774 0.7854858 0.7854858 0.7854858 0.9736308 :EIG00041: 0.9736308 0.9736308 1.0151277 1.0151277 1.0598559 :EIG00046: 1.0598559 1.0598559 1.1730066 1.2530935 1.2530935 :EIG00051: 1.2530935 1.3937038 1.3937038 1.3937038 1.4904848 :EIG00056: 1.5382070 1.5426424 1.5426424 1.5426424 1.8747345 :EIG00061: 1.8747345 2.0495369 2.0495369 2.0495369 2.1078207 :EIG00066: 2.1495671 2.1495671 2.2019035 2.2019035 2.2019035 :EIG00071: 2.3174272 2.3174272 2.3174272 2.4748086 2.4748086 :EIG00076: 2.4748086 2.5106912 2.5106912 2.5434564 2.5434564 :EIG00081: 2.5434564 2.7227838 2.7227838 2.7227838 2.7764209 :EIG00086: 2.8885709 2.8885709 2.8885709 2.9033488 2.9310369 :EIG00091: 2.9310369 2.9310369 ******************************************************** :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 0.568771 0.599271 2.00000000 :BAN00027: 27 0.571384 0.624225 2.00000000 :BAN00028: 28 0.572268 0.625196 2.00000000 :BAN00029: 29 0.600526 0.682990 2.00000000 :BAN00030: 30 0.613572 0.683992 2.00000000 :BAN00031: 31 0.617343 0.688723 2.00000000 :BAN00032: 32 0.653470 0.721079 2.00000000 :BAN00033: 33 0.670536 0.721079 2.00000000 :BAN00034: 34 0.671107 0.729940 2.00000000 :BAN00035: 35 0.692116 0.736999 2.00000000 :BAN00036: 36 0.692474 0.739746 2.00000000 :BAN00037: 37 0.747078 0.786234 0.00000000 :BAN00038: 38 0.752195 0.787681 0.00000000 :BAN00039: 39 0.776661 0.882968 0.00000000 :BAN00040: 40 0.777210 0.973631 0.00000000 :BAN00041: 41 0.898789 1.152166 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73975 :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 = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4238 2.5921 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.675277 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233543 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363656010 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.317 0.000 0.000 -104.317 :1S 001: 1S -513.047101499 Ry :2S 001: 2S -58.979638840 Ry :2PP001: 2P* -50.681166613 Ry :2P 001: 2P -49.763798813 Ry :3S 001: 3S -5.640736403 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.221 0.000 0.000 178.221 :1S 002: 1S -130.049815602 Ry :2S 002: 2S -9.057581717 Ry :2PP002: 2P* -5.858641358 Ry :2P 002: 2P -5.811151726 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250783 0.000000 14883.084474 14889.335257 :RTO002: 2 7.325299 0.000000 1886.295181 1893.620480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6945321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000228 :DIS : CHARGE DISTANCE ( 0.0002848 for atom 1 spin 1) 0.0001538 :BIG check (qbig,qrms,qtot) 0.949D-04 0.143D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63686 DISTAN 0.0000832 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000725 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.2054 Expected 0.0169 Next 0.0142 All 1.2129 :INFO : Bounds 0.489D-01 0.200D+00 0.705D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 1.205 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.489D-01 0.142D-01 :DIRP : |BROYD|= 0.561D-04 |PRATT|= 0.679D-04 ANGLE= 169.5 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.297D-03 ANGLE= 157.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6945414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.456 0.000 0.000 11.456 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 6.614 6.614 6.614 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 6.614124331 6.614124331 6.614124331 partial forces :FGL002: 2.ATOM -4.658061723 -4.658061723 -4.658061723 partial forces ------- FeSi.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.82114 *10**21 V / m**2 V20 TOT/SRF= 2.44318 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 -1.41057 0.00000 0.00000 -1.41057 0.00000 0.00000 0.00000 -1.41057 0.00000 0.00000 -1.41057 0.00000 0.00000 0.00000 2.82114 0.00000 0.00000 2.82114 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 = 0.38494E+00 :EFG002: EFG = -3.07252 *10**21 V / m**2 V20 TOT/SRF= -2.66088 0.05501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 1.53626 0.00000 0.00000 1.53626 0.00000 0.00000 0.00000 -3.07252 0.00000 0.00000 -3.07252 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 115.802 0.000 0.000 115.802 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.286 0.000 0.000 -186.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611089E-03 :DEN : DENSITY INTEGRALS = -5375.586850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597325 -3.1597325 -3.1597325 -3.1557436 -3.1451730 :EIG00006: -3.1451730 -3.1451730 -3.1414972 -3.1414972 -3.1401437 :EIG00011: -3.1401437 -3.1401437 -0.1815375 0.2045955 0.2045955 :EIG00016: 0.2045955 0.4031263 0.4031263 0.4031263 0.5096865 :EIG00021: 0.5096865 0.5096865 0.5372056 0.5569783 0.5569783 :EIG00026: 0.5734748 0.5734748 0.5734748 0.6173415 0.6173415 :EIG00031: 0.6173415 0.7210781 0.7210781 0.7210781 0.7313756 :EIG00036: 0.7313756 0.7854847 0.7854847 0.7854847 0.9736303 :EIG00041: 0.9736303 0.9736303 1.0151269 1.0151269 1.0598549 :EIG00046: 1.0598549 1.0598549 1.1730063 1.2530931 1.2530931 :EIG00051: 1.2530931 1.3937036 1.3937036 1.3937036 1.4904848 :EIG00056: 1.5382070 1.5426419 1.5426419 1.5426419 1.8747343 :EIG00061: 1.8747343 2.0495368 2.0495368 2.0495368 2.1078210 :EIG00066: 2.1495670 2.1495670 2.2019035 2.2019035 2.2019035 :EIG00071: 2.3174271 2.3174271 2.3174271 2.4748085 2.4748085 :EIG00076: 2.4748085 2.5106910 2.5106910 2.5434562 2.5434562 :EIG00081: 2.5434562 2.7227834 2.7227834 2.7227834 2.7764208 :EIG00086: 2.8885706 2.8885706 2.8885706 2.9033488 2.9310367 :EIG00091: 2.9310367 2.9310367 ******************************************************** :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 0.568770 0.599270 2.00000000 :BAN00027: 27 0.571383 0.624224 2.00000000 :BAN00028: 28 0.572267 0.625195 2.00000000 :BAN00029: 29 0.600525 0.682988 2.00000000 :BAN00030: 30 0.613571 0.683990 2.00000000 :BAN00031: 31 0.617342 0.688721 2.00000000 :BAN00032: 32 0.653469 0.721078 2.00000000 :BAN00033: 33 0.670535 0.721078 2.00000000 :BAN00034: 34 0.671106 0.729939 2.00000000 :BAN00035: 35 0.692115 0.736998 2.00000000 :BAN00036: 36 0.692473 0.739744 2.00000000 :BAN00037: 37 0.747077 0.786233 0.00000000 :BAN00038: 38 0.752194 0.787680 0.00000000 :BAN00039: 39 0.776660 0.882967 0.00000000 :BAN00040: 40 0.777209 0.973630 0.00000000 :BAN00041: 41 0.898788 1.152166 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73974 :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 = 0.81540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4238 2.5921 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.675507 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840814 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233546 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363731634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.340 0.000 0.000 -104.340 :1S 001: 1S -513.047103661 Ry :2S 001: 2S -58.979641699 Ry :2PP001: 2P* -50.681169408 Ry :2P 001: 2P -49.763801614 Ry :3S 001: 3S -5.640738256 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.219 0.000 0.000 178.219 :1S 002: 1S -130.049817862 Ry :2S 002: 2S -9.057583122 Ry :2PP002: 2P* -5.858642821 Ry :2P 002: 2P -5.811153186 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250777 0.000000 14883.084495 14889.335272 :RTO002: 2 7.325296 0.000000 1886.295188 1893.620484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6945413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0002967 for atom 1 spin 1) 0.0001603 :BIG check (qbig,qrms,qtot) 0.989D-04 0.149D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63692 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000756 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0418 Expected 0.0142 Next 0.0162 All 1.0420 :INFO : Bounds 0.469D-01 0.200D+00 0.619D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 1.042 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.469D-01 0.162D-01 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.687D-04 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.297D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.462 0.000 0.000 11.462 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 6.618 6.618 6.618 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 6.617588432 6.617588432 6.617588432 partial forces :FGL002: 2.ATOM -4.657484373 -4.657484373 -4.657484373 partial forces ------- FeSi.scf0 -------- --------- :ITE734:734. 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 = 2.82227 *10**21 V / m**2 V20 TOT/SRF= 2.44416 0.10890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41113 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 2.82227 0.00000 0.00000 2.82227 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 = 0.38494E+00 :EFG002: EFG = -3.07232 *10**21 V / m**2 V20 TOT/SRF= -2.66071 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 1.53616 0.00000 0.00000 1.53616 0.00000 0.00000 0.00000 1.53616 0.00000 0.00000 1.53616 0.00000 0.00000 0.00000 -3.07232 0.00000 0.00000 -3.07232 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 115.354 0.000 0.000 115.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.248 0.000 0.000 -186.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612438E-03 :DEN : DENSITY INTEGRALS = -5375.592007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597184 -3.1597184 -3.1597184 -3.1557297 -3.1451314 :EIG00006: -3.1451314 -3.1451314 -3.1414554 -3.1414554 -3.1401021 :EIG00011: -3.1401021 -3.1401021 -0.1815367 0.2045992 0.2045992 :EIG00016: 0.2045992 0.4031299 0.4031299 0.4031299 0.5096921 :EIG00021: 0.5096921 0.5096921 0.5372101 0.5569915 0.5569915 :EIG00026: 0.5734969 0.5734969 0.5734969 0.6173605 0.6173605 :EIG00031: 0.6173605 0.7210990 0.7210990 0.7210990 0.7314095 :EIG00036: 0.7314095 0.7855057 0.7855057 0.7855057 0.9736410 :EIG00041: 0.9736410 0.9736410 1.0151438 1.0151438 1.0598736 :EIG00046: 1.0598736 1.0598736 1.1730111 1.2530984 1.2530984 :EIG00051: 1.2530984 1.3937066 1.3937066 1.3937066 1.4904858 :EIG00056: 1.5382069 1.5426520 1.5426520 1.5426520 1.8747385 :EIG00061: 1.8747385 2.0495416 2.0495416 2.0495416 2.1078166 :EIG00066: 2.1495706 2.1495706 2.2019059 2.2019059 2.2019059 :EIG00071: 2.3174302 2.3174302 2.3174302 2.4748102 2.4748103 :EIG00076: 2.4748103 2.5106957 2.5106957 2.5434596 2.5434597 :EIG00081: 2.5434597 2.7227907 2.7227907 2.7227907 2.7764223 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033503 2.9310421 :EIG00091: 2.9310421 2.9310421 ******************************************************** :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 0.568787 0.599287 2.00000000 :BAN00027: 27 0.571399 0.624242 2.00000000 :BAN00028: 28 0.572284 0.625213 2.00000000 :BAN00029: 29 0.600544 0.683018 2.00000000 :BAN00030: 30 0.613584 0.684021 2.00000000 :BAN00031: 31 0.617361 0.688746 2.00000000 :BAN00032: 32 0.653487 0.721099 2.00000000 :BAN00033: 33 0.670554 0.721099 2.00000000 :BAN00034: 34 0.671125 0.729972 2.00000000 :BAN00035: 35 0.692130 0.737024 2.00000000 :BAN00036: 36 0.692493 0.739766 2.00000000 :BAN00037: 37 0.747102 0.786253 0.00000000 :BAN00038: 38 0.752218 0.787699 0.00000000 :BAN00039: 39 0.776687 0.882986 0.00000000 :BAN00040: 40 0.777236 0.973641 0.00000000 :BAN00041: 41 0.898811 1.152171 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81543 :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: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2915 0.0000 1.4238 2.5919 2.1561 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3723 6.1718 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.670810 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 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 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9165 0.4310 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233540 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362312857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2449074554 = 26.2872489751 sum_i Sigma_oo(i)*n(i)/2= 81.7136184431 *n/2= 81.8406252645 :EORB -1.05712163043 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.968 0.000 0.000 -103.968 :1S 001: 1S -513.047054675 Ry :2S 001: 2S -58.979582612 Ry :2PP001: 2P* -50.681111075 Ry :2P 001: 2P -49.763743225 Ry :3S 001: 3S -5.640703338 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.163 0.000 0.000 178.163 :1S 002: 1S -130.049776205 Ry :2S 002: 2S -9.057555580 Ry :2PP002: 2P* -5.858614326 Ry :2P 002: 2P -5.811124749 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250888 0.000000 14883.084002 14889.334891 :RTO002: 2 7.325333 0.000000 1886.295065 1893.620398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000058 :DIS : CHARGE DISTANCE ( 0.0000708 for atom 1 spin 1) 0.0000383 :BIG check (qbig,qrms,qtot) 0.236D-04 0.355D-04 0.383D-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 6.63579 DISTAN 0.0000202 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000176 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.2331 Expected 0.0162 Next 0.0663 All 0.2328 :INFO : Bounds 0.938D-01 0.200D+00 0.151D+01 0.938D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 0.233 PRED 0.016 NEXT 0.066 :INFO : DMIXM and Projections 0.938D-01 0.663D-01 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.322D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.839D-03 |PRATT|= 0.138D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.386 0.000 0.000 11.386 partial forces :FOR002: 2.ATOM 8.085 0.000 0.000 -8.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.574 6.574 6.574 partial forces :FCA002: 2.ATOM -4.668 -4.668 -4.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.573709814 6.573709814 6.573709814 partial forces :FGL002: 2.ATOM -4.667876677 -4.667876677 -4.667876677 partial forces ------- FeSi.scf0 -------- --------- :ITE735:735. 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 = 2.82269 *10**21 V / m**2 V20 TOT/SRF= 2.44452 0.10890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41135 0.00000 0.00000 -1.41135 0.00000 0.00000 0.00000 -1.41135 0.00000 0.00000 -1.41135 0.00000 0.00000 0.00000 2.82269 0.00000 0.00000 2.82269 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 = 0.38494E+00 :EFG002: EFG = -3.07229 *10**21 V / m**2 V20 TOT/SRF= -2.66068 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 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07229 0.00000 0.00000 -3.07229 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 115.274 0.000 0.000 115.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.227 0.000 0.000 -186.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612736E-03 :DEN : DENSITY INTEGRALS = -5375.593090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597147 -3.1597147 -3.1597147 -3.1557261 -3.1451230 :EIG00006: -3.1451230 -3.1451230 -3.1414470 -3.1414470 -3.1400937 :EIG00011: -3.1400937 -3.1400937 -0.1815365 0.2046000 0.2046000 :EIG00016: 0.2046000 0.4031306 0.4031306 0.4031306 0.5096937 :EIG00021: 0.5096937 0.5096937 0.5372114 0.5569944 0.5569944 :EIG00026: 0.5735014 0.5735014 0.5735014 0.6173644 0.6173644 :EIG00031: 0.6173644 0.7211034 0.7211034 0.7211034 0.7314162 :EIG00036: 0.7314162 0.7855103 0.7855103 0.7855103 0.9736435 :EIG00041: 0.9736435 0.9736435 1.0151474 1.0151474 1.0598774 :EIG00046: 1.0598774 1.0598774 1.1730121 1.2530994 1.2530994 :EIG00051: 1.2530994 1.3937072 1.3937072 1.3937072 1.4904862 :EIG00056: 1.5382069 1.5426541 1.5426541 1.5426541 1.8747394 :EIG00061: 1.8747394 2.0495428 2.0495428 2.0495428 2.1078160 :EIG00066: 2.1495714 2.1495714 2.2019066 2.2019066 2.2019066 :EIG00071: 2.3174308 2.3174308 2.3174308 2.4748106 2.4748106 :EIG00076: 2.4748106 2.5106967 2.5106967 2.5434603 2.5434603 :EIG00081: 2.5434603 2.7227921 2.7227921 2.7227921 2.7764225 :EIG00086: 2.8885777 2.8885777 2.8885777 2.9033507 2.9310434 :EIG00091: 2.9310434 2.9310434 ******************************************************** :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 0.568791 0.599290 2.00000000 :BAN00027: 27 0.571403 0.624246 2.00000000 :BAN00028: 28 0.572288 0.625217 2.00000000 :BAN00029: 29 0.600548 0.683024 2.00000000 :BAN00030: 30 0.613587 0.684027 2.00000000 :BAN00031: 31 0.617364 0.688751 2.00000000 :BAN00032: 32 0.653491 0.721103 2.00000000 :BAN00033: 33 0.670558 0.721103 2.00000000 :BAN00034: 34 0.671129 0.729979 2.00000000 :BAN00035: 35 0.692134 0.737029 2.00000000 :BAN00036: 36 0.692497 0.739771 2.00000000 :BAN00037: 37 0.747108 0.786257 0.00000000 :BAN00038: 38 0.752223 0.787703 0.00000000 :BAN00039: 39 0.776693 0.882989 0.00000000 :BAN00040: 40 0.777241 0.973643 0.00000000 :BAN00041: 41 0.898816 1.152172 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81549 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4239 2.5924 2.1557 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1720 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.692590 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 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 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233645 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362558922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.900 0.000 0.000 -103.900 :1S 001: 1S -513.047043550 Ry :2S 001: 2S -58.979569780 Ry :2PP001: 2P* -50.681098344 Ry :2P 001: 2P -49.763730487 Ry :3S 001: 3S -5.640695969 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.140 0.000 0.000 178.140 :1S 002: 1S -130.049768525 Ry :2S 002: 2S -9.057550191 Ry :2PP002: 2P* -5.858608785 Ry :2P 002: 2P -5.811119218 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250578 0.000000 14883.083886 14889.334463 :RTO002: 2 7.324979 0.000000 1886.295044 1893.620023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001195 :DIS : CHARGE DISTANCE ( 0.0001673 for atom 1 spin 1) 0.0001434 :BIG check (qbig,qrms,qtot) 0.558D-04 0.103D-03 0.143D-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 6.63557 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000308 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 2.1533 Expected 0.0663 Next 0.0353 All 1.7989 :INFO : Bounds 0.521D-01 0.200D+00 0.283D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 2.153 PRED 0.066 NEXT 0.035 :INFO : DMIXM and Projections 0.521D-01 0.353D-01 :DIRP : |BROYD|= 0.584D-04 |PRATT|= 0.437D-04 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.138D-03 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.374 0.000 0.000 11.374 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 6.567 6.567 6.567 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 6.566781611 6.566781611 6.566781611 partial forces :FGL002: 2.ATOM -4.669031378 -4.669031378 -4.669031378 partial forces ------- FeSi.scf0 -------- --------- :ITE736:736. 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 = 2.82218 *10**21 V / m**2 V20 TOT/SRF= 2.44408 0.10890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41109 0.00000 0.00000 -1.41109 0.00000 0.00000 0.00000 -1.41109 0.00000 0.00000 -1.41109 0.00000 0.00000 0.00000 2.82218 0.00000 0.00000 2.82218 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 = 0.38494E+00 :EFG002: EFG = -3.07229 *10**21 V / m**2 V20 TOT/SRF= -2.66068 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 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 -3.07229 0.00000 0.00000 -3.07229 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 115.292 0.000 0.000 115.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.234 0.000 0.000 -186.234 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885961E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612657E-03 :DEN : DENSITY INTEGRALS = -5375.592750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597151 -3.1597151 -3.1597151 -3.1557265 -3.1451261 :EIG00006: -3.1451261 -3.1451261 -3.1414501 -3.1414501 -3.1400968 :EIG00011: -3.1400968 -3.1400968 -0.1815365 0.2045998 0.2045998 :EIG00016: 0.2045998 0.4031304 0.4031304 0.4031304 0.5096933 :EIG00021: 0.5096933 0.5096933 0.5372113 0.5569936 0.5569936 :EIG00026: 0.5734997 0.5734997 0.5734997 0.6173629 0.6173629 :EIG00031: 0.6173629 0.7211020 0.7211020 0.7211020 0.7314136 :EIG00036: 0.7314136 0.7855091 0.7855091 0.7855091 0.9736429 :EIG00041: 0.9736429 0.9736429 1.0151463 1.0151463 1.0598760 :EIG00046: 1.0598760 1.0598760 1.1730119 1.2530990 1.2530990 :EIG00051: 1.2530990 1.3937070 1.3937070 1.3937070 1.4904863 :EIG00056: 1.5382069 1.5426535 1.5426535 1.5426535 1.8747391 :EIG00061: 1.8747391 2.0495425 2.0495425 2.0495425 2.1078163 :EIG00066: 2.1495712 2.1495712 2.2019064 2.2019064 2.2019064 :EIG00071: 2.3174306 2.3174306 2.3174306 2.4748104 2.4748104 :EIG00076: 2.4748104 2.5106964 2.5106964 2.5434600 2.5434600 :EIG00081: 2.5434600 2.7227916 2.7227916 2.7227916 2.7764224 :EIG00086: 2.8885773 2.8885773 2.8885773 2.9033507 2.9310430 :EIG00091: 2.9310430 2.9310430 ******************************************************** :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 0.568790 0.599289 2.00000000 :BAN00027: 27 0.571402 0.624245 2.00000000 :BAN00028: 28 0.572286 0.625215 2.00000000 :BAN00029: 29 0.600546 0.683022 2.00000000 :BAN00030: 30 0.613586 0.684025 2.00000000 :BAN00031: 31 0.617363 0.688750 2.00000000 :BAN00032: 32 0.653490 0.721102 2.00000000 :BAN00033: 33 0.670557 0.721102 2.00000000 :BAN00034: 34 0.671128 0.729976 2.00000000 :BAN00035: 35 0.692133 0.737027 2.00000000 :BAN00036: 36 0.692496 0.739769 2.00000000 :BAN00037: 37 0.747106 0.786256 0.00000000 :BAN00038: 38 0.752221 0.787702 0.00000000 :BAN00039: 39 0.776691 0.882988 0.00000000 :BAN00040: 40 0.777239 0.973643 0.00000000 :BAN00041: 41 0.898814 1.152172 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81549 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4239 2.5924 2.1557 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1720 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.693100 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840738 :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 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233649 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362656447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.915 0.000 0.000 -103.915 :1S 001: 1S -513.047047588 Ry :2S 001: 2S -58.979574093 Ry :2PP001: 2P* -50.681102659 Ry :2P 001: 2P -49.763734801 Ry :3S 001: 3S -5.640698361 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 -130.049770299 Ry :2S 002: 2S -9.057551493 Ry :2PP002: 2P* -5.858610117 Ry :2P 002: 2P -5.811120548 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250571 0.000000 14883.083926 14889.334497 :RTO002: 2 7.324975 0.000000 1886.295049 1893.620024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001204 :DIS : CHARGE DISTANCE ( 0.0001780 for atom 1 spin 1) 0.0001492 :BIG check (qbig,qrms,qtot) 0.593D-04 0.107D-03 0.149D-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 6.63563 DISTAN 0.0000491 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000311 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9916 Expected 0.0353 Next 0.0225 All 1.0046 :INFO : Bounds 0.519D-01 0.200D+00 0.444D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.793 RED 0.992 PRED 0.035 NEXT 0.023 :INFO : DMIXM and Projections 0.519D-01 0.225D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.423D-04 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.571D-03 |PRATT|= 0.138D-03 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.377 0.000 0.000 11.377 partial forces :FOR002: 2.ATOM 8.086 0.000 0.000 -8.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.569 6.569 6.569 partial forces :FCA002: 2.ATOM -4.668 -4.668 -4.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.568513662 6.568513662 6.568513662 partial forces :FGL002: 2.ATOM -4.668454028 -4.668454028 -4.668454028 partial forces ------- FeSi.scf0 -------- --------- :ITE737:737. 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 = 2.82292 *10**21 V / m**2 V20 TOT/SRF= 2.44472 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 -1.41146 0.00000 0.00000 -1.41146 0.00000 0.00000 0.00000 -1.41146 0.00000 0.00000 -1.41146 0.00000 0.00000 0.00000 2.82292 0.00000 0.00000 2.82292 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 = 0.38494E+00 :EFG002: EFG = -3.07232 *10**21 V / m**2 V20 TOT/SRF= -2.66071 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 1.53616 0.00000 0.00000 1.53616 0.00000 0.00000 0.00000 1.53616 0.00000 0.00000 1.53616 0.00000 0.00000 0.00000 -3.07232 0.00000 0.00000 -3.07232 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 115.378 0.000 0.000 115.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.212 0.000 0.000 -186.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612497E-03 :DEN : DENSITY INTEGRALS = -5375.592062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597183 -3.1597183 -3.1597183 -3.1557297 -3.1451306 :EIG00006: -3.1451306 -3.1451306 -3.1414547 -3.1414547 -3.1401014 :EIG00011: -3.1401014 -3.1401014 -0.1815366 0.2045994 0.2045994 :EIG00016: 0.2045994 0.4031297 0.4031297 0.4031297 0.5096925 :EIG00021: 0.5096925 0.5096925 0.5372100 0.5569917 0.5569917 :EIG00026: 0.5734971 0.5734971 0.5734971 0.6173609 0.6173609 :EIG00031: 0.6173609 0.7210992 0.7210992 0.7210992 0.7314100 :EIG00036: 0.7314100 0.7855060 0.7855060 0.7855060 0.9736413 :EIG00041: 0.9736413 0.9736413 1.0151441 1.0151441 1.0598740 :EIG00046: 1.0598740 1.0598740 1.1730110 1.2530981 1.2530981 :EIG00051: 1.2530981 1.3937066 1.3937066 1.3937066 1.4904858 :EIG00056: 1.5382067 1.5426523 1.5426523 1.5426523 1.8747386 :EIG00061: 1.8747386 2.0495419 2.0495419 2.0495419 2.1078170 :EIG00066: 2.1495707 2.1495707 2.2019061 2.2019061 2.2019061 :EIG00071: 2.3174301 2.3174301 2.3174301 2.4748101 2.4748101 :EIG00076: 2.4748101 2.5106958 2.5106958 2.5434595 2.5434595 :EIG00081: 2.5434595 2.7227906 2.7227906 2.7227906 2.7764221 :EIG00086: 2.8885766 2.8885766 2.8885766 2.9033504 2.9310425 :EIG00091: 2.9310425 2.9310425 ******************************************************** :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 0.568787 0.599287 2.00000000 :BAN00027: 27 0.571400 0.624242 2.00000000 :BAN00028: 28 0.572284 0.625213 2.00000000 :BAN00029: 29 0.600544 0.683019 2.00000000 :BAN00030: 30 0.613584 0.684021 2.00000000 :BAN00031: 31 0.617361 0.688747 2.00000000 :BAN00032: 32 0.653488 0.721099 2.00000000 :BAN00033: 33 0.670555 0.721099 2.00000000 :BAN00034: 34 0.671125 0.729973 2.00000000 :BAN00035: 35 0.692130 0.737024 2.00000000 :BAN00036: 36 0.692493 0.739766 2.00000000 :BAN00037: 37 0.747103 0.786253 0.00000000 :BAN00038: 38 0.752218 0.787699 0.00000000 :BAN00039: 39 0.776687 0.882986 0.00000000 :BAN00040: 40 0.777236 0.973641 0.00000000 :BAN00041: 41 0.898811 1.152171 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1721 0.0240 2.1532 4.2915 0.0000 1.4239 2.5925 2.1558 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1720 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.693228 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840733 :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 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233647 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362836575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.983 0.000 0.000 -103.983 :1S 001: 1S -513.047052624 Ry :2S 001: 2S -58.979580972 Ry :2PP001: 2P* -50.681109366 Ry :2P 001: 2P -49.763741522 Ry :3S 001: 3S -5.640702759 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.131 0.000 0.000 178.131 :1S 002: 1S -130.049778532 Ry :2S 002: 2S -9.057556186 Ry :2PP002: 2P* -5.858615058 Ry :2P 002: 2P -5.811125475 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250557 0.000000 14883.083984 14889.334541 :RTO002: 2 7.324971 0.000000 1886.295079 1893.620050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0002000 for atom 1 spin 1) 0.0001602 :BIG check (qbig,qrms,qtot) 0.667D-04 0.117D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63578 DISTAN 0.0000469 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000315 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9854 Expected 0.0225 Next 0.0403 All 1.0091 :INFO : Bounds 0.514D-01 0.200D+00 0.248D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 0.985 PRED 0.023 NEXT 0.040 :INFO : DMIXM and Projections 0.514D-01 0.403D-01 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.400D-04 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.138D-03 ANGLE= 94.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.395 0.000 0.000 11.395 partial forces :FOR002: 2.ATOM 8.081 0.000 0.000 -8.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.579 6.579 6.579 partial forces :FCA002: 2.ATOM -4.666 -4.666 -4.666 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.578905966 6.578905966 6.578905966 partial forces :FGL002: 2.ATOM -4.665567276 -4.665567276 -4.665567276 partial forces ------- FeSi.scf0 -------- --------- :ITE738:738. 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 = 2.82324 *10**21 V / m**2 V20 TOT/SRF= 2.44499 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41162 0.00000 0.00000 -1.41162 0.00000 0.00000 0.00000 -1.41162 0.00000 0.00000 -1.41162 0.00000 0.00000 0.00000 2.82324 0.00000 0.00000 2.82324 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 = 0.38494E+00 :EFG002: EFG = -3.07226 *10**21 V / m**2 V20 TOT/SRF= -2.66066 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 -3.07226 0.00000 0.00000 -3.07226 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 115.235 0.000 0.000 115.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.222 0.000 0.000 -186.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612858E-03 :DEN : DENSITY INTEGRALS = -5375.593622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597144 -3.1597144 -3.1597144 -3.1557258 -3.1451178 :EIG00006: -3.1451178 -3.1451178 -3.1414418 -3.1414418 -3.1400885 :EIG00011: -3.1400885 -3.1400885 -0.1815365 0.2046003 0.2046003 :EIG00016: 0.2046003 0.4031310 0.4031310 0.4031310 0.5096940 :EIG00021: 0.5096940 0.5096940 0.5372114 0.5569957 0.5569957 :EIG00026: 0.5735041 0.5735041 0.5735041 0.6173668 0.6173668 :EIG00031: 0.6173668 0.7211057 0.7211057 0.7211057 0.7314206 :EIG00036: 0.7314206 0.7855123 0.7855123 0.7855123 0.9736442 :EIG00041: 0.9736442 0.9736442 1.0151491 1.0151491 1.0598797 :EIG00046: 1.0598797 1.0598797 1.1730126 1.2531000 1.2531000 :EIG00051: 1.2531000 1.3937074 1.3937074 1.3937074 1.4904860 :EIG00056: 1.5382068 1.5426552 1.5426552 1.5426552 1.8747398 :EIG00061: 1.8747398 2.0495432 2.0495432 2.0495432 2.1078153 :EIG00066: 2.1495716 2.1495716 2.2019067 2.2019067 2.2019067 :EIG00071: 2.3174311 2.3174311 2.3174311 2.4748108 2.4748108 :EIG00076: 2.4748108 2.5106971 2.5106971 2.5434607 2.5434607 :EIG00081: 2.5434607 2.7227928 2.7227928 2.7227928 2.7764227 :EIG00086: 2.8885783 2.8885783 2.8885783 2.9033507 2.9310439 :EIG00091: 2.9310439 2.9310439 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568793 0.599293 2.00000000 :BAN00027: 27 0.571405 0.624248 2.00000000 :BAN00028: 28 0.572289 0.625218 2.00000000 :BAN00029: 29 0.600550 0.683028 2.00000000 :BAN00030: 30 0.613588 0.684031 2.00000000 :BAN00031: 31 0.617367 0.688754 2.00000000 :BAN00032: 32 0.653493 0.721106 2.00000000 :BAN00033: 33 0.670561 0.721106 2.00000000 :BAN00034: 34 0.671131 0.729983 2.00000000 :BAN00035: 35 0.692135 0.737032 2.00000000 :BAN00036: 36 0.692499 0.739773 2.00000000 :BAN00037: 37 0.747110 0.786259 0.00000000 :BAN00038: 38 0.752225 0.787705 0.00000000 :BAN00039: 39 0.776696 0.882991 0.00000000 :BAN00040: 40 0.777244 0.973644 0.00000000 :BAN00041: 41 0.898818 1.152172 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81549 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4239 2.5924 2.1558 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1719 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691712 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840746 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233636 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362403541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.868 0.000 0.000 -103.868 :1S 001: 1S -513.047037941 Ry :2S 001: 2S -58.979563306 Ry :2PP001: 2P* -50.681091924 Ry :2P 001: 2P -49.763724064 Ry :3S 001: 3S -5.640692162 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.132 0.000 0.000 178.132 :1S 002: 1S -130.049765200 Ry :2S 002: 2S -9.057547932 Ry :2PP002: 2P* -5.858606456 Ry :2P 002: 2P -5.811116894 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250589 0.000000 14883.083837 14889.334426 :RTO002: 2 7.324985 0.000000 1886.295035 1893.620020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001182 :DIS : CHARGE DISTANCE ( 0.0001513 for atom 1 spin 1) 0.0001347 :BIG check (qbig,qrms,qtot) 0.504D-04 0.960D-04 0.135D-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 6.63545 DISTAN 0.0000529 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000316 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0673 Expected 0.0403 Next 0.0418 All 1.0140 :INFO : Bounds 0.507D-01 0.200D+00 0.239D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.711 RED 1.067 PRED 0.040 NEXT 0.042 :INFO : DMIXM and Projections 0.507D-01 0.418D-01 :DIRP : |BROYD|= 0.830D-05 |PRATT|= 0.436D-04 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.238D-04 |PRATT|= 0.138D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.367 0.000 0.000 11.367 partial forces :FOR002: 2.ATOM 8.090 0.000 0.000 -8.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.563 6.563 6.563 partial forces :FCA002: 2.ATOM -4.671 -4.671 -4.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.562740160 6.562740160 6.562740160 partial forces :FGL002: 2.ATOM -4.670763428 -4.670763428 -4.670763428 partial forces ------- FeSi.scf0 -------- --------- :ITE739:739. 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 = 2.82325 *10**21 V / m**2 V20 TOT/SRF= 2.44501 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41163 0.00000 0.00000 -1.41163 0.00000 0.00000 0.00000 -1.41163 0.00000 0.00000 -1.41163 0.00000 0.00000 0.00000 2.82325 0.00000 0.00000 2.82325 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 = 0.38494E+00 :EFG002: EFG = -3.07226 *10**21 V / m**2 V20 TOT/SRF= -2.66066 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 -3.07226 0.00000 0.00000 -3.07226 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 115.235 0.000 0.000 115.235 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 0.1885959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612835E-03 :DEN : DENSITY INTEGRALS = -5375.593644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597144 -3.1597144 -3.1597144 -3.1557259 -3.1451173 :EIG00006: -3.1451173 -3.1451173 -3.1414413 -3.1414413 -3.1400881 :EIG00011: -3.1400881 -3.1400881 -0.1815366 0.2046003 0.2046003 :EIG00016: 0.2046003 0.4031311 0.4031311 0.4031311 0.5096939 :EIG00021: 0.5096939 0.5096939 0.5372114 0.5569957 0.5569957 :EIG00026: 0.5735044 0.5735044 0.5735044 0.6173670 0.6173670 :EIG00031: 0.6173670 0.7211059 0.7211059 0.7211059 0.7314211 :EIG00036: 0.7314211 0.7855123 0.7855123 0.7855123 0.9736442 :EIG00041: 0.9736442 0.9736442 1.0151492 1.0151492 1.0598799 :EIG00046: 1.0598799 1.0598799 1.1730126 1.2531001 1.2531001 :EIG00051: 1.2531001 1.3937074 1.3937074 1.3937074 1.4904860 :EIG00056: 1.5382068 1.5426552 1.5426552 1.5426552 1.8747398 :EIG00061: 1.8747398 2.0495431 2.0495431 2.0495431 2.1078152 :EIG00066: 2.1495715 2.1495715 2.2019065 2.2019065 2.2019065 :EIG00071: 2.3174311 2.3174311 2.3174312 2.4748108 2.4748108 :EIG00076: 2.4748108 2.5106970 2.5106970 2.5434607 2.5434607 :EIG00081: 2.5434607 2.7227929 2.7227929 2.7227929 2.7764227 :EIG00086: 2.8885783 2.8885783 2.8885783 2.9033506 2.9310438 :EIG00091: 2.9310438 2.9310438 ******************************************************** :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 0.568793 0.599293 2.00000000 :BAN00027: 27 0.571405 0.624248 2.00000000 :BAN00028: 28 0.572290 0.625219 2.00000000 :BAN00029: 29 0.600550 0.683029 2.00000000 :BAN00030: 30 0.613588 0.684032 2.00000000 :BAN00031: 31 0.617367 0.688755 2.00000000 :BAN00032: 32 0.653493 0.721106 2.00000000 :BAN00033: 33 0.670561 0.721106 2.00000000 :BAN00034: 34 0.671131 0.729984 2.00000000 :BAN00035: 35 0.692135 0.737033 2.00000000 :BAN00036: 36 0.692500 0.739773 2.00000000 :BAN00037: 37 0.747111 0.786259 0.00000000 :BAN00038: 38 0.752225 0.787705 0.00000000 :BAN00039: 39 0.776696 0.882991 0.00000000 :BAN00040: 40 0.777244 0.973644 0.00000000 :BAN00041: 41 0.898818 1.152172 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81549 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4239 2.5924 2.1558 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1719 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691607 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840747 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233631 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362390357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- 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 -513.047037447 Ry :2S 001: 2S -58.979562903 Ry :2PP001: 2P* -50.681091510 Ry :2P 001: 2P -49.763723650 Ry :3S 001: 3S -5.640691865 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.137 0.000 0.000 178.137 :1S 002: 1S -130.049765391 Ry :2S 002: 2S -9.057548230 Ry :2PP002: 2P* -5.858606745 Ry :2P 002: 2P -5.811117183 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250588 0.000000 14883.083837 14889.334425 :RTO002: 2 7.324987 0.000000 1886.295034 1893.620021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001169 :DIS : CHARGE DISTANCE ( 0.0001498 for atom 1 spin 1) 0.0001334 :BIG check (qbig,qrms,qtot) 0.499D-04 0.950D-04 0.133D-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 6.63545 DISTAN 0.0000523 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000313 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9881 Expected 0.0418 Next 0.0361 All 0.9884 :INFO : Bounds 0.513D-01 0.200D+00 0.277D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.641 RED 0.988 PRED 0.042 NEXT 0.036 :INFO : DMIXM and Projections 0.513D-01 0.361D-01 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.427D-04 ANGLE= 151.2 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.138D-03 ANGLE= 141.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.366 0.000 0.000 11.366 partial forces :FOR002: 2.ATOM 8.091 0.000 0.000 -8.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.562 6.562 6.562 partial forces :FCA002: 2.ATOM -4.671 -4.671 -4.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.562162809 6.562162809 6.562162809 partial forces :FGL002: 2.ATOM -4.671340779 -4.671340779 -4.671340779 partial forces ------- FeSi.scf0 -------- --------- :ITE740:740. 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 = 2.82320 *10**21 V / m**2 V20 TOT/SRF= 2.44496 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41160 0.00000 0.00000 -1.41160 0.00000 0.00000 0.00000 -1.41160 0.00000 0.00000 -1.41160 0.00000 0.00000 0.00000 2.82320 0.00000 0.00000 2.82320 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 = 0.38494E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 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 115.226 0.000 0.000 115.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.205 0.000 0.000 -186.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612973E-03 :DEN : DENSITY INTEGRALS = -5375.593540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597141 -3.1597141 -3.1597141 -3.1557255 -3.1451200 :EIG00006: -3.1451200 -3.1451200 -3.1414439 -3.1414439 -3.1400907 :EIG00011: -3.1400907 -3.1400907 -0.1815362 0.2046006 0.2046006 :EIG00016: 0.2046006 0.4031307 0.4031307 0.4031307 0.5096941 :EIG00021: 0.5096941 0.5096941 0.5372112 0.5569953 0.5569953 :EIG00026: 0.5735028 0.5735028 0.5735028 0.6173657 0.6173657 :EIG00031: 0.6173657 0.7211046 0.7211046 0.7211046 0.7314185 :EIG00036: 0.7314185 0.7855118 0.7855118 0.7855118 0.9736446 :EIG00041: 0.9736446 0.9736446 1.0151489 1.0151489 1.0598789 :EIG00046: 1.0598789 1.0598789 1.1730125 1.2530995 1.2530995 :EIG00051: 1.2530995 1.3937077 1.3937077 1.3937077 1.4904865 :EIG00056: 1.5382067 1.5426554 1.5426554 1.5426554 1.8747399 :EIG00061: 1.8747399 2.0495435 2.0495435 2.0495435 2.1078158 :EIG00066: 2.1495720 2.1495720 2.2019072 2.2019072 2.2019072 :EIG00071: 2.3174311 2.3174311 2.3174311 2.4748107 2.4748107 :EIG00076: 2.4748107 2.5106975 2.5106976 2.5434605 2.5434605 :EIG00081: 2.5434605 2.7227927 2.7227927 2.7227927 2.7764226 :EIG00086: 2.8885782 2.8885782 2.8885782 2.9033511 2.9310442 :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 0.568792 0.599291 2.00000000 :BAN00027: 27 0.571404 0.624247 2.00000000 :BAN00028: 28 0.572288 0.625218 2.00000000 :BAN00029: 29 0.600549 0.683026 2.00000000 :BAN00030: 30 0.613588 0.684029 2.00000000 :BAN00031: 31 0.617366 0.688753 2.00000000 :BAN00032: 32 0.653492 0.721105 2.00000000 :BAN00033: 33 0.670560 0.721105 2.00000000 :BAN00034: 34 0.671130 0.729981 2.00000000 :BAN00035: 35 0.692134 0.737031 2.00000000 :BAN00036: 36 0.692498 0.739772 2.00000000 :BAN00037: 37 0.747110 0.786258 0.00000000 :BAN00038: 38 0.752224 0.787704 0.00000000 :BAN00039: 39 0.776695 0.882991 0.00000000 :BAN00040: 40 0.777243 0.973645 0.00000000 :BAN00041: 41 0.898818 1.152173 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81549 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2915 0.0000 1.4239 2.5924 2.1557 0.0000 0.0000 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4663 0.3720 6.1720 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.692188 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840742 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2190 0.9164 0.4308 0.1573 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233657 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362463790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2446365806 = 26.2870469107 sum_i Sigma_oo(i)*n(i)/2= 81.7126061047 *n/2= 81.8373038522 :EORB -1.0562247889 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.858 0.000 0.000 -103.858 :1S 001: 1S -513.047040328 Ry :2S 001: 2S -58.979565223 Ry :2PP001: 2P* -50.681093902 Ry :2P 001: 2P -49.763726036 Ry :3S 001: 3S -5.640693531 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 -130.049763508 Ry :2S 002: 2S -9.057546231 Ry :2PP002: 2P* -5.858604758 Ry :2P 002: 2P -5.811115196 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250591 0.000000 14883.083838 14889.334429 :RTO002: 2 7.324973 0.000000 1886.295035 1893.620007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896721 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0001579 for atom 1 spin 1) 0.0001411 :BIG check (qbig,qrms,qtot) 0.526D-04 0.100D-03 0.141D-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 6.63544 DISTAN 0.0000559 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000333 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0678 Expected 0.0361 Next 0.0348 All 1.0663 :INFO : Bounds 0.481D-01 0.200D+00 0.287D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.569 RED 1.068 PRED 0.036 NEXT 0.035 :INFO : DMIXM and Projections 0.481D-01 0.348D-01 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.420D-04 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.299D-04 |PRATT|= 0.137D-03 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.368 0.000 0.000 11.368 partial forces :FOR002: 2.ATOM 8.088 0.000 0.000 -8.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.563 6.563 6.563 partial forces :FCA002: 2.ATOM -4.670 -4.670 -4.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.563317510 6.563317510 6.563317510 partial forces :FGL002: 2.ATOM -4.669608728 -4.669608728 -4.669608728 partial forces ------- FeSi.scf0 -------- --------- :ITE741:741. 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 = 2.82320 *10**21 V / m**2 V20 TOT/SRF= 2.44496 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41160 0.00000 0.00000 -1.41160 0.00000 0.00000 0.00000 -1.41160 0.00000 0.00000 -1.41160 0.00000 0.00000 0.00000 2.82320 0.00000 0.00000 2.82320 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 = 0.38494E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.227 0.000 0.000 115.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.211 0.000 0.000 -186.211 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885953E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612940E-03 :DEN : DENSITY INTEGRALS = -5375.593569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597142 -3.1597142 -3.1597142 -3.1557256 -3.1451194 :EIG00006: -3.1451194 -3.1451194 -3.1414434 -3.1414434 -3.1400901 :EIG00011: -3.1400901 -3.1400901 -0.1815362 0.2046006 0.2046006 :EIG00016: 0.2046006 0.4031308 0.4031308 0.4031308 0.5096940 :EIG00021: 0.5096940 0.5096940 0.5372112 0.5569954 0.5569954 :EIG00026: 0.5735031 0.5735031 0.5735031 0.6173660 0.6173660 :EIG00031: 0.6173660 0.7211049 0.7211049 0.7211049 0.7314191 :EIG00036: 0.7314191 0.7855119 0.7855119 0.7855119 0.9736445 :EIG00041: 0.9736445 0.9736445 1.0151490 1.0151490 1.0598792 :EIG00046: 1.0598792 1.0598792 1.1730125 1.2530996 1.2530996 :EIG00051: 1.2530996 1.3937076 1.3937076 1.3937076 1.4904864 :EIG00056: 1.5382068 1.5426553 1.5426553 1.5426553 1.8747399 :EIG00061: 1.8747399 2.0495434 2.0495434 2.0495434 2.1078156 :EIG00066: 2.1495719 2.1495719 2.2019071 2.2019071 2.2019071 :EIG00071: 2.3174312 2.3174312 2.3174312 2.4748107 2.4748107 :EIG00076: 2.4748107 2.5106974 2.5106974 2.5434605 2.5434606 :EIG00081: 2.5434606 2.7227928 2.7227928 2.7227928 2.7764227 :EIG00086: 2.8885782 2.8885782 2.8885782 2.9033510 2.9310441 :EIG00091: 2.9310441 2.9310441 ******************************************************** :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 0.568792 0.599292 2.00000000 :BAN00027: 27 0.571404 0.624247 2.00000000 :BAN00028: 28 0.572289 0.625218 2.00000000 :BAN00029: 29 0.600549 0.683027 2.00000000 :BAN00030: 30 0.613588 0.684030 2.00000000 :BAN00031: 31 0.617366 0.688753 2.00000000 :BAN00032: 32 0.653493 0.721105 2.00000000 :BAN00033: 33 0.670560 0.721105 2.00000000 :BAN00034: 34 0.671131 0.729982 2.00000000 :BAN00035: 35 0.692135 0.737031 2.00000000 :BAN00036: 36 0.692499 0.739772 2.00000000 :BAN00037: 37 0.747110 0.786259 0.00000000 :BAN00038: 38 0.752225 0.787705 0.00000000 :BAN00039: 39 0.776695 0.882991 0.00000000 :BAN00040: 40 0.777243 0.973644 0.00000000 :BAN00041: 41 0.898818 1.152173 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991427 :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 1.4240 2.5934 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2239 0.4663 0.3721 6.1720 0.6273 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.730552 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840696 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9163 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233064 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363161312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.859 0.000 0.000 -103.859 :1S 001: 1S -513.047039695 Ry :2S 001: 2S -58.979564709 Ry :2PP001: 2P* -50.681093373 Ry :2P 001: 2P -49.763725508 Ry :3S 001: 3S -5.640693172 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.123 0.000 0.000 178.123 :1S 002: 1S -130.049763661 Ry :2S 002: 2S -9.057546545 Ry :2PP002: 2P* -5.858605060 Ry :2P 002: 2P -5.811115499 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250421 0.000000 14883.083836 14889.334257 :RTO002: 2 7.324801 0.000000 1886.295033 1893.619834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001684 :DIS : CHARGE DISTANCE ( 0.0001782 for atom 1 spin 1) 0.0001733 :BIG check (qbig,qrms,qtot) 0.594D-04 0.123D-03 0.173D-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 6.63545 DISTAN 0.0001002 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000621 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.8291 Expected 0.0348 Next 0.0226 All 1.8575 :INFO : Bounds 0.259D-01 0.200D+00 0.443D+01 0.259D-01 :DIRM : MEMORY 8/8 RESCALE 3.507 RED 1.829 PRED 0.035 NEXT 0.023 :INFO : DMIXM and Projections 0.259D-01 0.226D-01 :DIRP : |BROYD|= 0.274D-04 |PRATT|= 0.398D-04 ANGLE= 45.4 DEGREES :DIRB : |BROYD|= 0.676D-04 |PRATT|= 0.137D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.368 0.000 0.000 11.368 partial forces :FOR002: 2.ATOM 8.088 0.000 0.000 -8.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.563 6.563 6.563 partial forces :FCA002: 2.ATOM -4.670 -4.670 -4.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.563317510 6.563317510 6.563317510 partial forces :FGL002: 2.ATOM -4.669608728 -4.669608728 -4.669608728 partial forces ------- FeSi.scf0 -------- --------- :ITE742:742. 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 = 2.82301 *10**21 V / m**2 V20 TOT/SRF= 2.44480 0.10891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41151 0.00000 0.00000 -1.41151 0.00000 0.00000 0.00000 -1.41151 0.00000 0.00000 -1.41151 0.00000 0.00000 0.00000 2.82301 0.00000 0.00000 2.82301 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 = 0.38494E+00 :EFG002: EFG = -3.07227 *10**21 V / m**2 V20 TOT/SRF= -2.66066 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 1.53613 0.00000 0.00000 1.53613 0.00000 0.00000 0.00000 -3.07227 0.00000 0.00000 -3.07227 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 115.221 0.000 0.000 115.221 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.235 0.000 0.000 -186.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612859E-03 :DEN : DENSITY INTEGRALS = -5375.593569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597147 -3.1597147 -3.1597147 -3.1557261 -3.1451185 :EIG00006: -3.1451185 -3.1451185 -3.1414425 -3.1414425 -3.1400892 :EIG00011: -3.1400892 -3.1400892 -0.1815365 0.2046003 0.2046003 :EIG00016: 0.2046003 0.4031310 0.4031310 0.4031310 0.5096937 :EIG00021: 0.5096937 0.5096937 0.5372112 0.5569955 0.5569955 :EIG00026: 0.5735038 0.5735038 0.5735038 0.6173664 0.6173664 :EIG00031: 0.6173664 0.7211054 0.7211054 0.7211054 0.7314201 :EIG00036: 0.7314201 0.7855119 0.7855119 0.7855119 0.9736440 :EIG00041: 0.9736440 0.9736440 1.0151489 1.0151489 1.0598795 :EIG00046: 1.0598795 1.0598795 1.1730126 1.2531000 1.2531000 :EIG00051: 1.2531000 1.3937074 1.3937074 1.3937074 1.4904861 :EIG00056: 1.5382068 1.5426551 1.5426551 1.5426551 1.8747398 :EIG00061: 1.8747398 2.0495431 2.0495431 2.0495431 2.1078151 :EIG00066: 2.1495716 2.1495716 2.2019066 2.2019066 2.2019066 :EIG00071: 2.3174312 2.3174312 2.3174312 2.4748108 2.4748108 :EIG00076: 2.4748108 2.5106971 2.5106971 2.5434607 2.5434607 :EIG00081: 2.5434607 2.7227929 2.7227929 2.7227929 2.7764228 :EIG00086: 2.8885781 2.8885781 2.8885781 2.9033507 2.9310437 :EIG00091: 2.9310437 2.9310437 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568792 0.599292 2.00000000 :BAN00027: 27 0.571405 0.624248 2.00000000 :BAN00028: 28 0.572289 0.625218 2.00000000 :BAN00029: 29 0.600550 0.683028 2.00000000 :BAN00030: 30 0.613588 0.684031 2.00000000 :BAN00031: 31 0.617366 0.688754 2.00000000 :BAN00032: 32 0.653493 0.721105 2.00000000 :BAN00033: 33 0.670560 0.721105 2.00000000 :BAN00034: 34 0.671131 0.729983 2.00000000 :BAN00035: 35 0.692135 0.737032 2.00000000 :BAN00036: 36 0.692499 0.739773 2.00000000 :BAN00037: 37 0.747110 0.786259 0.00000000 :BAN00038: 38 0.752225 0.787705 0.00000000 :BAN00039: 39 0.776695 0.882991 0.00000000 :BAN00040: 40 0.777244 0.973644 0.00000000 :BAN00041: 41 0.898818 1.152172 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991424 :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 1.4240 2.5934 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2239 0.4663 0.3721 6.1720 0.6273 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.730292 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840697 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9163 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233049 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363141524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.859 0.000 0.000 -103.859 :1S 001: 1S -513.047039562 Ry :2S 001: 2S -58.979564584 Ry :2PP001: 2P* -50.681093255 Ry :2P 001: 2P -49.763725390 Ry :3S 001: 3S -5.640692761 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.144 0.000 0.000 178.144 :1S 002: 1S -130.049763871 Ry :2S 002: 2S -9.057547345 Ry :2PP002: 2P* -5.858605815 Ry :2P 002: 2P -5.811116255 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250418 0.000000 14883.083850 14889.334269 :RTO002: 2 7.324807 0.000000 1886.295029 1893.619837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001652 :DIS : CHARGE DISTANCE ( 0.0001753 for atom 1 spin 1) 0.0001702 :BIG check (qbig,qrms,qtot) 0.584D-04 0.120D-03 0.170D-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 6.63545 DISTAN 0.0000983 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000614 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9843 Expected 0.0226 Next 0.0154 All 0.9874 :INFO : Bounds 0.262D-01 0.200D+00 0.649D+01 0.262D-01 :DIRM : MEMORY 8/8 RESCALE 3.450 RED 0.984 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.262D-01 0.154D-01 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.389D-04 ANGLE= 130.4 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.137D-03 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.362 0.000 0.000 11.362 partial forces :FOR002: 2.ATOM 8.091 0.000 0.000 -8.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.560 6.560 6.560 partial forces :FCA002: 2.ATOM -4.671 -4.671 -4.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.559853408 6.559853408 6.559853408 partial forces :FGL002: 2.ATOM -4.671340779 -4.671340779 -4.671340779 partial forces ------- FeSi.scf0 -------- --------- :ITE743:743. 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 = 2.82343 *10**21 V / m**2 V20 TOT/SRF= 2.44516 0.10890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41172 0.00000 0.00000 -1.41172 0.00000 0.00000 0.00000 -1.41172 0.00000 0.00000 -1.41172 0.00000 0.00000 0.00000 2.82343 0.00000 0.00000 2.82343 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 = 0.38494E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66068 0.05506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 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 115.235 0.000 0.000 115.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.192 0.000 0.000 -186.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612998E-03 :DEN : DENSITY INTEGRALS = -5375.593556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597139 -3.1597139 -3.1597139 -3.1557253 -3.1451202 :EIG00006: -3.1451202 -3.1451202 -3.1414442 -3.1414442 -3.1400909 :EIG00011: -3.1400909 -3.1400909 -0.1815360 0.2046008 0.2046008 :EIG00016: 0.2046008 0.4031306 0.4031306 0.4031306 0.5096942 :EIG00021: 0.5096942 0.5096942 0.5372112 0.5569953 0.5569953 :EIG00026: 0.5735025 0.5735025 0.5735025 0.6173656 0.6173656 :EIG00031: 0.6173656 0.7211045 0.7211045 0.7211045 0.7314182 :EIG00036: 0.7314182 0.7855118 0.7855118 0.7855118 0.9736448 :EIG00041: 0.9736448 0.9736448 1.0151490 1.0151490 1.0598789 :EIG00046: 1.0598789 1.0598789 1.1730124 1.2530993 1.2530993 :EIG00051: 1.2530993 1.3937077 1.3937077 1.3937077 1.4904866 :EIG00056: 1.5382068 1.5426555 1.5426555 1.5426555 1.8747400 :EIG00061: 1.8747400 2.0495437 2.0495437 2.0495437 2.1078161 :EIG00066: 2.1495722 2.1495722 2.2019074 2.2019074 2.2019074 :EIG00071: 2.3174311 2.3174311 2.3174311 2.4748107 2.4748107 :EIG00076: 2.4748107 2.5106977 2.5106977 2.5434604 2.5434604 :EIG00081: 2.5434604 2.7227927 2.7227927 2.7227927 2.7764226 :EIG00086: 2.8885783 2.8885783 2.8885783 2.9033512 2.9310445 :EIG00091: 2.9310445 2.9310445 ******************************************************** :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 0.568792 0.599291 2.00000000 :BAN00027: 27 0.571404 0.624247 2.00000000 :BAN00028: 28 0.572288 0.625218 2.00000000 :BAN00029: 29 0.600549 0.683026 2.00000000 :BAN00030: 30 0.613588 0.684029 2.00000000 :BAN00031: 31 0.617366 0.688753 2.00000000 :BAN00032: 32 0.653492 0.721104 2.00000000 :BAN00033: 33 0.670560 0.721104 2.00000000 :BAN00034: 34 0.671130 0.729981 2.00000000 :BAN00035: 35 0.692134 0.737031 2.00000000 :BAN00036: 36 0.692498 0.739772 2.00000000 :BAN00037: 37 0.747109 0.786258 0.00000000 :BAN00038: 38 0.752224 0.787704 0.00000000 :BAN00039: 39 0.776694 0.882991 0.00000000 :BAN00040: 40 0.777243 0.973645 0.00000000 :BAN00041: 41 0.898817 1.152173 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :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 = 0.81537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991430 :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 1.4240 2.5934 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2239 0.4663 0.3721 6.1720 0.6273 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.730755 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9163 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233075 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363181537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.862 0.000 0.000 -103.862 :1S 001: 1S -513.047039735 Ry :2S 001: 2S -58.979564905 Ry :2PP001: 2P* -50.681093544 Ry :2P 001: 2P -49.763725681 Ry :3S 001: 3S -5.640693619 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 -130.049763644 Ry :2S 002: 2S -9.057546022 Ry :2PP002: 2P* -5.858604575 Ry :2P 002: 2P -5.811115012 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250422 0.000000 14883.083823 14889.334245 :RTO002: 2 7.324795 0.000000 1886.295036 1893.619832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001710 :DIS : CHARGE DISTANCE ( 0.0001809 for atom 1 spin 1) 0.0001759 :BIG check (qbig,qrms,qtot) 0.603D-04 0.124D-03 0.176D-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 6.63546 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000624 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0254 Expected 0.0154 Next 0.1880 All 1.0185 :INFO : Bounds 0.258D-01 0.200D+00 0.532D+00 0.258D-01 :DIRM : MEMORY 8/8 RESCALE 3.393 RED 1.025 PRED 0.015 NEXT 0.188 :INFO : DMIXM and Projections 0.258D-01 0.188D+00 :DIRP : |BROYD|= 0.610D-03 |PRATT|= 0.388D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.137D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.373 0.000 0.000 11.373 partial forces :FOR002: 2.ATOM 8.085 0.000 0.000 -8.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.566 6.566 6.566 partial forces :FCA002: 2.ATOM -4.668 -4.668 -4.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.566204261 6.566204261 6.566204261 partial forces :FGL002: 2.ATOM -4.667876677 -4.667876677 -4.667876677 partial forces ------- FeSi.scf0 -------- --------- :ITE744:744. 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 = 2.82482 *10**21 V / m**2 V20 TOT/SRF= 2.44637 0.10900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41241 0.00000 0.00000 -1.41241 0.00000 0.00000 0.00000 -1.41241 0.00000 0.00000 -1.41241 0.00000 0.00000 0.00000 2.82482 0.00000 0.00000 2.82482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07214 *10**21 V / m**2 V20 TOT/SRF= -2.66055 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 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 -3.07214 0.00000 0.00000 -3.07214 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 115.188 0.000 0.000 115.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.701 0.000 0.000 -186.701 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611078E-03 :DEN : DENSITY INTEGRALS = -5375.595017 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597248 -3.1597248 -3.1597248 -3.1557366 -3.1450832 :EIG00006: -3.1450832 -3.1450832 -3.1414071 -3.1414071 -3.1400542 :EIG00011: -3.1400542 -3.1400542 -0.1815421 0.2045951 0.2045951 :EIG00016: 0.2045951 0.4031367 0.4031367 0.4031367 0.5096892 :EIG00021: 0.5096892 0.5096892 0.5372126 0.5569996 0.5569996 :EIG00026: 0.5735260 0.5735260 0.5735260 0.6173837 0.6173837 :EIG00031: 0.6173837 0.7211224 0.7211224 0.7211224 0.7314550 :EIG00036: 0.7314550 0.7855167 0.7855167 0.7855167 0.9736356 :EIG00041: 0.9736356 0.9736356 1.0151516 1.0151516 1.0598936 :EIG00046: 1.0598936 1.0598936 1.1730156 1.2531099 1.2531099 :EIG00051: 1.2531099 1.3937037 1.3937037 1.3937037 1.4904786 :EIG00056: 1.5382084 1.5426524 1.5426524 1.5426524 1.8747387 :EIG00061: 1.8747387 2.0495359 2.0495359 2.0495359 2.1078045 :EIG00066: 2.1495642 2.1495642 2.2018976 2.2018976 2.2018976 :EIG00071: 2.3174327 2.3174327 2.3174327 2.4748129 2.4748129 :EIG00076: 2.4748129 2.5106900 2.5106900 2.5434653 2.5434653 :EIG00081: 2.5434653 2.7227962 2.7227962 2.7227962 2.7764252 :EIG00086: 2.8885782 2.8885782 2.8885782 2.9033440 2.9310358 :EIG00091: 2.9310358 2.9310358 ******************************************************** :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 0.568808 0.599309 2.00000000 :BAN00027: 27 0.571421 0.624260 2.00000000 :BAN00028: 28 0.572305 0.625229 2.00000000 :BAN00029: 29 0.600564 0.683058 2.00000000 :BAN00030: 30 0.613596 0.684063 2.00000000 :BAN00031: 31 0.617384 0.688776 2.00000000 :BAN00032: 32 0.653503 0.721122 2.00000000 :BAN00033: 33 0.670574 0.721122 2.00000000 :BAN00034: 34 0.671145 0.730017 2.00000000 :BAN00035: 35 0.692142 0.737054 2.00000000 :BAN00036: 36 0.692514 0.739786 2.00000000 :BAN00037: 37 0.747122 0.786267 0.00000000 :BAN00038: 38 0.752236 0.787713 0.00000000 :BAN00039: 39 0.776711 0.882996 0.00000000 :BAN00040: 40 0.777259 0.973636 0.00000000 :BAN00041: 41 0.898830 1.152164 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81538 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4240 2.5932 2.1548 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2240 0.4663 0.3721 6.1719 0.6273 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.721490 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840757 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9164 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232655 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362229255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- 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 -513.047007497 Ry :2S 001: 2S -58.979538195 Ry :2PP001: 2P* -50.681066153 Ry :2P 001: 2P -49.763698350 Ry :3S 001: 3S -5.640672448 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.546 0.000 0.000 178.546 :1S 002: 1S -130.049773635 Ry :2S 002: 2S -9.057567345 Ry :2PP002: 2P* -5.858625022 Ry :2P 002: 2P -5.811135487 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250384 0.000000 14883.083833 14889.334217 :RTO002: 2 7.324989 0.000000 1886.294962 1893.619951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0001095 for atom 1 spin 1) 0.0000929 :BIG check (qbig,qrms,qtot) 0.365D-04 0.667D-04 0.929D-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 6.63558 DISTAN 0.0000611 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000412 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.6310 Expected 0.1880 Next 0.2552 All 0.6549 :INFO : Bounds 0.393D-01 0.200D+00 0.392D+00 0.393D-01 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 0.631 PRED 0.188 NEXT 0.255 :INFO : DMIXM and Projections 0.393D-01 0.255D+00 :DIRP : |BROYD|= 0.598D-04 |PRATT|= 0.358D-04 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.137D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.271 0.000 0.000 11.271 partial forces :FOR002: 2.ATOM 8.155 0.000 0.000 -8.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.507 6.507 6.507 partial forces :FCA002: 2.ATOM -4.708 -4.708 -4.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.507314537 6.507314537 6.507314537 partial forces :FGL002: 2.ATOM -4.708291194 -4.708291194 -4.708291194 partial forces ------- FeSi.scf0 -------- --------- :ITE745:745. 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 = 2.82678 *10**21 V / m**2 V20 TOT/SRF= 2.44806 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41339 0.00000 0.00000 -1.41339 0.00000 0.00000 0.00000 -1.41339 0.00000 0.00000 -1.41339 0.00000 0.00000 0.00000 2.82678 0.00000 0.00000 2.82678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07213 *10**21 V / m**2 V20 TOT/SRF= -2.66055 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 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 -3.07213 0.00000 0.00000 -3.07213 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 115.278 0.000 0.000 115.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.619 0.000 0.000 -186.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611071E-03 :DEN : DENSITY INTEGRALS = -5375.595088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597243 -3.1597243 -3.1597243 -3.1557361 -3.1450801 :EIG00006: -3.1450801 -3.1450801 -3.1414040 -3.1414040 -3.1400511 :EIG00011: -3.1400511 -3.1400511 -0.1815421 0.2045950 0.2045950 :EIG00016: 0.2045950 0.4031362 0.4031362 0.4031362 0.5096904 :EIG00021: 0.5096904 0.5096904 0.5372129 0.5570004 0.5570004 :EIG00026: 0.5735273 0.5735273 0.5735273 0.6173853 0.6173853 :EIG00031: 0.6173853 0.7211236 0.7211236 0.7211236 0.7314575 :EIG00036: 0.7314575 0.7855181 0.7855181 0.7855181 0.9736363 :EIG00041: 0.9736363 0.9736363 1.0151524 1.0151524 1.0598947 :EIG00046: 1.0598947 1.0598947 1.1730152 1.2531094 1.2531094 :EIG00051: 1.2531094 1.3937035 1.3937035 1.3937035 1.4904782 :EIG00056: 1.5382082 1.5426527 1.5426527 1.5426527 1.8747386 :EIG00061: 1.8747386 2.0495361 2.0495361 2.0495361 2.1078056 :EIG00066: 2.1495640 2.1495640 2.2018975 2.2018975 2.2018975 :EIG00071: 2.3174321 2.3174321 2.3174321 2.4748125 2.4748125 :EIG00076: 2.4748125 2.5106896 2.5106896 2.5434649 2.5434649 :EIG00081: 2.5434649 2.7227957 2.7227957 2.7227957 2.7764246 :EIG00086: 2.8885787 2.8885787 2.8885787 2.9033441 2.9310364 :EIG00091: 2.9310364 2.9310364 ******************************************************** :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 0.568809 0.599310 2.00000000 :BAN00027: 27 0.571422 0.624261 2.00000000 :BAN00028: 28 0.572306 0.625230 2.00000000 :BAN00029: 29 0.600565 0.683060 2.00000000 :BAN00030: 30 0.613597 0.684065 2.00000000 :BAN00031: 31 0.617385 0.688778 2.00000000 :BAN00032: 32 0.653505 0.721124 2.00000000 :BAN00033: 33 0.670575 0.721124 2.00000000 :BAN00034: 34 0.671146 0.730020 2.00000000 :BAN00035: 35 0.692143 0.737056 2.00000000 :BAN00036: 36 0.692516 0.739787 2.00000000 :BAN00037: 37 0.747124 0.786268 0.00000000 :BAN00038: 38 0.752237 0.787714 0.00000000 :BAN00039: 39 0.776713 0.882997 0.00000000 :BAN00040: 40 0.777261 0.973636 0.00000000 :BAN00041: 41 0.898832 1.152164 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4240 2.5932 2.1548 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2240 0.4663 0.3721 6.1719 0.6274 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.720870 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840762 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9164 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232655 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362134679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.973 0.000 0.000 -103.973 :1S 001: 1S -513.047002197 Ry :2S 001: 2S -58.979533994 Ry :2PP001: 2P* -50.681061788 Ry :2P 001: 2P -49.763694000 Ry :3S 001: 3S -5.640670096 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.471 0.000 0.000 178.471 :1S 002: 1S -130.049782884 Ry :2S 002: 2S -9.057571645 Ry :2PP002: 2P* -5.858629679 Ry :2P 002: 2P -5.811140127 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250386 0.000000 14883.083795 14889.334182 :RTO002: 2 7.325002 0.000000 1886.295000 1893.620002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0001082 for atom 1 spin 1) 0.0000884 :BIG check (qbig,qrms,qtot) 0.361D-04 0.640D-04 0.884D-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 6.63561 DISTAN 0.0000584 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000394 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9567 Expected 0.2552 Next 0.1953 All 0.9577 :INFO : Bounds 0.411D-01 0.200D+00 0.512D+00 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 3.423 RED 0.957 PRED 0.255 NEXT 0.195 :INFO : DMIXM and Projections 0.411D-01 0.195D+00 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.359D-04 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.137D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.305 0.000 0.000 11.305 partial forces :FOR002: 2.ATOM 8.148 0.000 0.000 -8.148 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.527 6.527 6.527 partial forces :FCA002: 2.ATOM -4.704 -4.704 -4.704 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.526944445 6.526944445 6.526944445 partial forces :FGL002: 2.ATOM -4.704249742 -4.704249742 -4.704249742 partial forces ------- FeSi.scf0 -------- --------- :ITE746:746. 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 = 2.83169 *10**21 V / m**2 V20 TOT/SRF= 2.45232 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 -1.41584 0.00000 0.00000 -1.41584 0.00000 0.00000 0.00000 -1.41584 0.00000 0.00000 -1.41584 0.00000 0.00000 0.00000 2.83169 0.00000 0.00000 2.83169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07213 *10**21 V / m**2 V20 TOT/SRF= -2.66055 0.05504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 -3.07213 0.00000 0.00000 -3.07213 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 115.547 0.000 0.000 115.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.293 0.000 0.000 -186.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611326E-03 :DEN : DENSITY INTEGRALS = -5375.594777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597205 -3.1597205 -3.1597205 -3.1557323 -3.1450787 :EIG00006: -3.1450787 -3.1450787 -3.1414026 -3.1414026 -3.1400497 :EIG00011: -3.1400497 -3.1400497 -0.1815415 0.2045955 0.2045955 :EIG00016: 0.2045955 0.4031338 0.4031338 0.4031338 0.5096945 :EIG00021: 0.5096945 0.5096945 0.5372139 0.5570016 0.5570016 :EIG00026: 0.5735263 0.5735263 0.5735263 0.6173864 0.6173864 :EIG00031: 0.6173864 0.7211236 0.7211236 0.7211236 0.7314573 :EIG00036: 0.7314573 0.7855210 0.7855210 0.7855210 0.9736393 :EIG00041: 0.9736393 0.9736393 1.0151537 1.0151537 1.0598946 :EIG00046: 1.0598947 1.0598947 1.1730134 1.2531061 1.2531061 :EIG00051: 1.2531061 1.3937033 1.3937033 1.3937033 1.4904779 :EIG00056: 1.5382071 1.5426536 1.5426536 1.5426536 1.8747381 :EIG00061: 1.8747381 2.0495379 2.0495379 2.0495379 2.1078107 :EIG00066: 2.1495645 2.1495645 2.2018984 2.2018984 2.2018984 :EIG00071: 2.3174299 2.3174299 2.3174299 2.4748106 2.4748106 :EIG00076: 2.4748106 2.5106895 2.5106895 2.5434627 2.5434627 :EIG00081: 2.5434627 2.7227934 2.7227934 2.7227934 2.7764219 :EIG00086: 2.8885799 2.8885799 2.8885799 2.9033453 2.9310392 :EIG00091: 2.9310392 2.9310392 ******************************************************** :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 0.568810 0.599310 2.00000000 :BAN00027: 27 0.571422 0.624262 2.00000000 :BAN00028: 28 0.572306 0.625231 2.00000000 :BAN00029: 29 0.600566 0.683059 2.00000000 :BAN00030: 30 0.613599 0.684064 2.00000000 :BAN00031: 31 0.617386 0.688778 2.00000000 :BAN00032: 32 0.653507 0.721124 2.00000000 :BAN00033: 33 0.670577 0.721124 2.00000000 :BAN00034: 34 0.671148 0.730020 2.00000000 :BAN00035: 35 0.692146 0.737057 2.00000000 :BAN00036: 36 0.692517 0.739788 2.00000000 :BAN00037: 37 0.747126 0.786270 0.00000000 :BAN00038: 38 0.752239 0.787715 0.00000000 :BAN00039: 39 0.776714 0.883000 0.00000000 :BAN00040: 40 0.777263 0.973639 0.00000000 :BAN00041: 41 0.898833 1.152165 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4240 2.5932 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2240 0.4663 0.3721 6.1719 0.6274 0.0240 0.5270 :VZZ001: EFG INSIDE SPHERE 1 = 2.720962 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840766 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2191 0.9164 0.4308 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232730 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362057771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2440516079 = 26.2866817182 sum_i Sigma_oo(i)*n(i)/2= 81.7110199403 *n/2= 81.832422643 :EORB -1.05496171854 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.125 0.000 0.000 -104.125 :1S 001: 1S -513.046997213 Ry :2S 001: 2S -58.979529875 Ry :2PP001: 2P* -50.681057523 Ry :2P 001: 2P -49.763689749 Ry :3S 001: 3S -5.640667695 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.182 0.000 0.000 178.182 :1S 002: 1S -130.049810178 Ry :2S 002: 2S -9.057582055 Ry :2PP002: 2P* -5.858641315 Ry :2P 002: 2P -5.811151707 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250394 0.000000 14883.083752 14889.334146 :RTO002: 2 7.325012 0.000000 1886.295130 1893.620142 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000617 :DIS : CHARGE DISTANCE ( 0.0001054 for atom 1 spin 1) 0.0000836 :BIG check (qbig,qrms,qtot) 0.351D-04 0.611D-04 0.836D-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 6.63568 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000377 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9852 Expected 0.1953 Next 0.1377 All 0.9590 :INFO : Bounds 0.428D-01 0.200D+00 0.726D+00 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.413 RED 0.985 PRED 0.195 NEXT 0.138 :INFO : DMIXM and Projections 0.428D-01 0.138D+00 :DIRP : |BROYD|= 0.820D-04 |PRATT|= 0.379D-04 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.137D-03 ANGLE= 85.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.422 0.000 0.000 11.422 partial forces :FOR002: 2.ATOM 8.111 0.000 0.000 -8.111 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.594 6.594 6.594 partial forces :FCA002: 2.ATOM -4.683 -4.683 -4.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.594494423 6.594494423 6.594494423 partial forces :FGL002: 2.ATOM -4.682887783 -4.682887783 -4.682887783 partial forces ------- FeSi.scf0 -------- --------- :ITE747:747. 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 = 2.83127 *10**21 V / m**2 V20 TOT/SRF= 2.45195 0.10893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41564 0.00000 0.00000 -1.41564 0.00000 0.00000 0.00000 -1.41564 0.00000 0.00000 -1.41564 0.00000 0.00000 0.00000 2.83127 0.00000 0.00000 2.83127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07208 *10**21 V / m**2 V20 TOT/SRF= -2.66050 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 1.53604 0.00000 0.00000 1.53604 0.00000 0.00000 0.00000 1.53604 0.00000 0.00000 1.53604 0.00000 0.00000 0.00000 -3.07208 0.00000 0.00000 -3.07208 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 115.607 0.000 0.000 115.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.233 0.000 0.000 -186.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611174E-03 :DEN : DENSITY INTEGRALS = -5375.593875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597184 -3.1597184 -3.1597184 -3.1557301 -3.1450812 :EIG00006: -3.1450812 -3.1450812 -3.1414051 -3.1414051 -3.1400522 :EIG00011: -3.1400522 -3.1400522 -0.1815425 0.2045942 0.2045942 :EIG00016: 0.2045942 0.4031327 0.4031327 0.4031327 0.5096950 :EIG00021: 0.5096950 0.5096950 0.5372146 0.5570016 0.5570016 :EIG00026: 0.5735252 0.5735252 0.5735252 0.6173854 0.6173854 :EIG00031: 0.6173854 0.7211228 0.7211228 0.7211228 0.7314550 :EIG00036: 0.7314550 0.7855216 0.7855216 0.7855216 0.9736387 :EIG00041: 0.9736387 0.9736387 1.0151525 1.0151525 1.0598925 :EIG00046: 1.0598925 1.0598925 1.1730118 1.2531049 1.2531049 :EIG00051: 1.2531049 1.3937022 1.3937022 1.3937022 1.4904765 :EIG00056: 1.5382063 1.5426516 1.5426516 1.5426516 1.8747368 :EIG00061: 1.8747368 2.0495367 2.0495367 2.0495367 2.1078117 :EIG00066: 2.1495633 2.1495633 2.2018968 2.2018968 2.2018968 :EIG00071: 2.3174282 2.3174282 2.3174282 2.4748093 2.4748093 :EIG00076: 2.4748093 2.5106879 2.5106879 2.5434615 2.5434615 :EIG00081: 2.5434615 2.7227916 2.7227916 2.7227916 2.7764201 :EIG00086: 2.8885795 2.8885795 2.8885795 2.9033447 2.9310385 :EIG00091: 2.9310385 2.9310385 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568809 0.599309 2.00000000 :BAN00027: 27 0.571421 0.624262 2.00000000 :BAN00028: 28 0.572306 0.625231 2.00000000 :BAN00029: 29 0.600566 0.683057 2.00000000 :BAN00030: 30 0.613598 0.684062 2.00000000 :BAN00031: 31 0.617385 0.688777 2.00000000 :BAN00032: 32 0.653507 0.721123 2.00000000 :BAN00033: 33 0.670576 0.721123 2.00000000 :BAN00034: 34 0.671147 0.730017 2.00000000 :BAN00035: 35 0.692146 0.737055 2.00000000 :BAN00036: 36 0.692517 0.739788 2.00000000 :BAN00037: 37 0.747126 0.786269 0.00000000 :BAN00038: 38 0.752239 0.787715 0.00000000 :BAN00039: 39 0.776714 0.882999 0.00000000 :BAN00040: 40 0.777262 0.973639 0.00000000 :BAN00041: 41 0.898831 1.152163 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991614 :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 1.4238 2.5928 2.1557 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1723 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.697716 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840620 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 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 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233191 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362673714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.151 0.000 0.000 -104.151 :1S 001: 1S -513.047012081 Ry :2S 001: 2S -58.979539934 Ry :2PP001: 2P* -50.681068306 Ry :2P 001: 2P -49.763700466 Ry :3S 001: 3S -5.640668869 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.131 0.000 0.000 178.131 :1S 002: 1S -130.049823781 Ry :2S 002: 2S -9.057590190 Ry :2PP002: 2P* -5.858649841 Ry :2P 002: 2P -5.811160213 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249965 0.000000 14883.083973 14889.333937 :RTO002: 2 7.324635 0.000000 1886.295176 1893.619811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001948 :DIS : CHARGE DISTANCE ( 0.0003164 for atom 1 spin 1) 0.0002556 :BIG check (qbig,qrms,qtot) 0.105D-03 0.186D-03 0.256D-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 6.63565 DISTAN 0.0000693 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000417 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.1397 Expected 0.1377 Next 0.1646 All 1.1124 :INFO : Bounds 0.385D-01 0.200D+00 0.608D+00 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 3.414 RED 1.140 PRED 0.138 NEXT 0.165 :INFO : DMIXM and Projections 0.385D-01 0.165D+00 :DIRP : |BROYD|= 0.891D-04 |PRATT|= 0.399D-04 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.137D-03 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.456 0.000 0.000 11.456 partial forces :FOR002: 2.ATOM 8.102 0.000 0.000 -8.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.614 6.614 6.614 partial forces :FCA002: 2.ATOM -4.678 -4.678 -4.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.614124331 6.614124331 6.614124331 partial forces :FGL002: 2.ATOM -4.677691631 -4.677691631 -4.677691631 partial forces ------- FeSi.scf0 -------- --------- :ITE748:748. 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 = 2.83159 *10**21 V / m**2 V20 TOT/SRF= 2.45223 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 -1.41579 0.00000 0.00000 -1.41579 0.00000 0.00000 0.00000 -1.41579 0.00000 0.00000 -1.41579 0.00000 0.00000 0.00000 2.83159 0.00000 0.00000 2.83159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07213 *10**21 V / m**2 V20 TOT/SRF= -2.66055 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 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 -3.07213 0.00000 0.00000 -3.07213 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 115.550 0.000 0.000 115.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.265 0.000 0.000 -186.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611403E-03 :DEN : DENSITY INTEGRALS = -5375.594588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597199 -3.1597199 -3.1597199 -3.1557317 -3.1450809 :EIG00006: -3.1450809 -3.1450809 -3.1414048 -3.1414048 -3.1400519 :EIG00011: -3.1400519 -3.1400519 -0.1815413 0.2045956 0.2045956 :EIG00016: 0.2045956 0.4031334 0.4031334 0.4031334 0.5096947 :EIG00021: 0.5096947 0.5096947 0.5372138 0.5570013 0.5570013 :EIG00026: 0.5735250 0.5735250 0.5735250 0.6173853 0.6173853 :EIG00031: 0.6173853 0.7211226 0.7211226 0.7211226 0.7314552 :EIG00036: 0.7314552 0.7855208 0.7855208 0.7855208 0.9736396 :EIG00041: 0.9736396 0.9736396 1.0151534 1.0151534 1.0598937 :EIG00046: 1.0598937 1.0598937 1.1730130 1.2531054 1.2531054 :EIG00051: 1.2531054 1.3937034 1.3937034 1.3937034 1.4904781 :EIG00056: 1.5382069 1.5426535 1.5426535 1.5426535 1.8747380 :EIG00061: 1.8747380 2.0495381 2.0495381 2.0495381 2.1078113 :EIG00066: 2.1495648 2.1495648 2.2018987 2.2018987 2.2018987 :EIG00071: 2.3174296 2.3174296 2.3174296 2.4748104 2.4748104 :EIG00076: 2.4748104 2.5106897 2.5106897 2.5434623 2.5434623 :EIG00081: 2.5434623 2.7227930 2.7227930 2.7227930 2.7764216 :EIG00086: 2.8885798 2.8885798 2.8885798 2.9033455 2.9310395 :EIG00091: 2.9310395 2.9310395 ******************************************************** :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 0.568809 0.599309 2.00000000 :BAN00027: 27 0.571421 0.624261 2.00000000 :BAN00028: 28 0.572305 0.625231 2.00000000 :BAN00029: 29 0.600566 0.683057 2.00000000 :BAN00030: 30 0.613598 0.684062 2.00000000 :BAN00031: 31 0.617385 0.688777 2.00000000 :BAN00032: 32 0.653506 0.721123 2.00000000 :BAN00033: 33 0.670576 0.721123 2.00000000 :BAN00034: 34 0.671147 0.730017 2.00000000 :BAN00035: 35 0.692145 0.737055 2.00000000 :BAN00036: 36 0.692516 0.739787 2.00000000 :BAN00037: 37 0.747125 0.786269 0.00000000 :BAN00038: 38 0.752239 0.787714 0.00000000 :BAN00039: 39 0.776713 0.882999 0.00000000 :BAN00040: 40 0.777262 0.973640 0.00000000 :BAN00041: 41 0.898832 1.152165 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1724 0.0240 2.1532 4.2915 0.0000 1.4238 2.5928 2.1558 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1723 0.6273 0.0239 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.697403 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9168 0.1577 0.0137 0.3397 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 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 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233193 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362675067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.120 0.000 0.000 -104.120 :1S 001: 1S -513.047001333 Ry :2S 001: 2S -58.979532837 Ry :2PP001: 2P* -50.681060647 Ry :2P 001: 2P -49.763692858 Ry :3S 001: 3S -5.640668988 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.157 0.000 0.000 178.157 :1S 002: 1S -130.049810631 Ry :2S 002: 2S -9.057581623 Ry :2PP002: 2P* -5.858640950 Ry :2P 002: 2P -5.811151339 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249982 0.000000 14883.083785 14889.333766 :RTO002: 2 7.324605 0.000000 1886.295137 1893.619741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002094 :DIS : CHARGE DISTANCE ( 0.0003300 for atom 1 spin 1) 0.0002697 :BIG check (qbig,qrms,qtot) 0.110D-03 0.195D-03 0.270D-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 6.63566 DISTAN 0.0000731 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000429 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0412 Expected 0.1646 Next 0.0879 All 1.0307 :INFO : Bounds 0.374D-01 0.200D+00 0.114D+01 0.374D-01 :DIRM : MEMORY 8/8 RESCALE 3.410 RED 1.041 PRED 0.165 NEXT 0.088 :INFO : DMIXM and Projections 0.374D-01 0.879D-01 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.407D-04 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.137D-03 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.430 0.000 0.000 11.430 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 6.599 6.599 6.599 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 6.599113225 6.599113225 6.599113225 partial forces :FGL002: 2.ATOM -4.681155733 -4.681155733 -4.681155733 partial forces ------- FeSi.scf0 -------- --------- :ITE749:749. 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 = 2.82945 *10**21 V / m**2 V20 TOT/SRF= 2.45038 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 -1.41472 0.00000 0.00000 -1.41472 0.00000 0.00000 0.00000 -1.41472 0.00000 0.00000 -1.41472 0.00000 0.00000 0.00000 2.82945 0.00000 0.00000 2.82945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07206 *10**21 V / m**2 V20 TOT/SRF= -2.66048 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 1.53603 0.00000 0.00000 1.53603 0.00000 0.00000 0.00000 1.53603 0.00000 0.00000 1.53603 0.00000 0.00000 0.00000 -3.07206 0.00000 0.00000 -3.07206 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 115.580 0.000 0.000 115.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.235 0.000 0.000 -186.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611158E-03 :DEN : DENSITY INTEGRALS = -5375.593177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597167 -3.1597167 -3.1597167 -3.1557284 -3.1450869 :EIG00006: -3.1450869 -3.1450869 -3.1414109 -3.1414109 -3.1400579 :EIG00011: -3.1400579 -3.1400579 -0.1815428 0.2045936 0.2045936 :EIG00016: 0.2045936 0.4031321 0.4031321 0.4031321 0.5096948 :EIG00021: 0.5096948 0.5096948 0.5372149 0.5570009 0.5570009 :EIG00026: 0.5735224 0.5735224 0.5735224 0.6173827 0.6173827 :EIG00031: 0.6173827 0.7211206 0.7211206 0.7211206 0.7314500 :EIG00036: 0.7314500 0.7855207 0.7855207 0.7855207 0.9736382 :EIG00041: 0.9736382 0.9736382 1.0151511 1.0151511 1.0598896 :EIG00046: 1.0598896 1.0598896 1.1730110 1.2531040 1.2531040 :EIG00051: 1.2531040 1.3937018 1.3937018 1.3937018 1.4904763 :EIG00056: 1.5382058 1.5426503 1.5426503 1.5426503 1.8747360 :EIG00061: 1.8747360 2.0495360 2.0495360 2.0495360 2.1078121 :EIG00066: 2.1495630 2.1495630 2.2018962 2.2018962 2.2018962 :EIG00071: 2.3174274 2.3174274 2.3174274 2.4748087 2.4748087 :EIG00076: 2.4748087 2.5106873 2.5106873 2.5434608 2.5434608 :EIG00081: 2.5434608 2.7227907 2.7227907 2.7227907 2.7764194 :EIG00086: 2.8885788 2.8885788 2.8885788 2.9033445 2.9310379 :EIG00091: 2.9310379 2.9310379 ******************************************************** :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 0.568807 0.599307 2.00000000 :BAN00027: 27 0.571419 0.624260 2.00000000 :BAN00028: 28 0.572304 0.625230 2.00000000 :BAN00029: 29 0.600564 0.683053 2.00000000 :BAN00030: 30 0.613597 0.684057 2.00000000 :BAN00031: 31 0.617383 0.688774 2.00000000 :BAN00032: 32 0.653505 0.721121 2.00000000 :BAN00033: 33 0.670574 0.721121 2.00000000 :BAN00034: 34 0.671145 0.730012 2.00000000 :BAN00035: 35 0.692145 0.737052 2.00000000 :BAN00036: 36 0.692515 0.739786 2.00000000 :BAN00037: 37 0.747124 0.786268 0.00000000 :BAN00038: 38 0.752238 0.787714 0.00000000 :BAN00039: 39 0.776711 0.882997 0.00000000 :BAN00040: 40 0.777260 0.973638 0.00000000 :BAN00041: 41 0.898829 1.152163 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :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 = 0.81540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1724 0.0240 2.1532 4.2915 0.0000 1.4238 2.5928 2.1557 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1723 0.6273 0.0239 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.699212 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840617 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 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 0.5672 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233223 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362823087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.122 0.000 0.000 -104.122 :1S 001: 1S -513.047026994 Ry :2S 001: 2S -58.979550765 Ry :2PP001: 2P* -50.681079747 Ry :2P 001: 2P -49.763711851 Ry :3S 001: 3S -5.640672323 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.136 0.000 0.000 178.136 :1S 002: 1S -130.049825073 Ry :2S 002: 2S -9.057591274 Ry :2PP002: 2P* -5.858650940 Ry :2P 002: 2P -5.811161312 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249953 0.000000 14883.084139 14889.334092 :RTO002: 2 7.324631 0.000000 1886.295179 1893.619810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6710206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001973 :DIS : CHARGE DISTANCE ( 0.0003236 for atom 1 spin 1) 0.0002605 :BIG check (qbig,qrms,qtot) 0.108D-03 0.190D-03 0.260D-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 6.63561 DISTAN 0.0000698 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000438 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9885 Expected 0.0879 Next 0.4761 All 1.0148 :INFO : Bounds 0.368D-01 0.200D+00 0.210D+00 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 0.988 PRED 0.088 NEXT 0.476 :INFO : DMIXM and Projections 0.368D-01 0.476D+00 :DIRP : |BROYD|= 0.391D-03 |PRATT|= 0.384D-04 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.137D-03 ANGLE= 77.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.458 0.000 0.000 11.458 partial forces :FOR002: 2.ATOM 8.099 0.000 0.000 -8.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.615 6.615 6.615 partial forces :FCA002: 2.ATOM -4.676 -4.676 -4.676 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.615279031 6.615279031 6.615279031 partial forces :FGL002: 2.ATOM -4.675959581 -4.675959581 -4.675959581 partial forces ------- FeSi.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.83852 *10**21 V / m**2 V20 TOT/SRF= 2.45823 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 -1.41926 0.00000 0.00000 -1.41926 0.00000 0.00000 0.00000 -1.41926 0.00000 0.00000 -1.41926 0.00000 0.00000 0.00000 2.83852 0.00000 0.00000 2.83852 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 = 0.38492E+00 :EFG002: EFG = -3.07194 *10**21 V / m**2 V20 TOT/SRF= -2.66038 0.05504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53597 0.00000 0.00000 1.53597 0.00000 0.00000 0.00000 1.53597 0.00000 0.00000 1.53597 0.00000 0.00000 0.00000 -3.07194 0.00000 0.00000 -3.07194 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 115.899 0.000 0.000 115.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.235 0.000 0.000 -186.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610090E-03 :DEN : DENSITY INTEGRALS = -5375.594685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82482 v5,v5c,v5x 0.14057 0.96539 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 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: -3.1597221 -3.1597221 -3.1597221 -3.1557341 -3.1450489 :EIG00006: -3.1450489 -3.1450489 -3.1413727 -3.1413727 -3.1400200 :EIG00011: -3.1400200 -3.1400200 -0.1815468 0.2045900 0.2045900 :EIG00016: 0.2045900 0.4031345 0.4031345 0.4031345 0.5096961 :EIG00021: 0.5096961 0.5096961 0.5372171 0.5570068 0.5570068 :EIG00026: 0.5735436 0.5735436 0.5735436 0.6174017 0.6174017 :EIG00031: 0.6174017 0.7211377 0.7211377 0.7211377 0.7314852 :EIG00036: 0.7314852 0.7855296 0.7855296 0.7855296 0.9736351 :EIG00041: 0.9736351 0.9736351 1.0151565 1.0151565 1.0599046 :EIG00046: 1.0599046 1.0599046 1.1730121 1.2531093 1.2531093 :EIG00051: 1.2531093 1.3936985 1.3936985 1.3936985 1.4904695 :EIG00056: 1.5382062 1.5426502 1.5426502 1.5426502 1.8747350 :EIG00061: 1.8747350 2.0495323 2.0495323 2.0495323 2.1078086 :EIG00066: 2.1495573 2.1495573 2.2018897 2.2018897 2.2018897 :EIG00071: 2.3174266 2.3174266 2.3174266 2.4748088 2.4748088 :EIG00076: 2.4748088 2.5106814 2.5106814 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7227915 2.7227915 2.7227915 2.7764190 :EIG00086: 2.8885810 2.8885810 2.8885810 2.9033402 2.9310350 :EIG00091: 2.9310350 2.9310350 ******************************************************** :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 0.568823 0.599323 2.00000000 :BAN00027: 27 0.571435 0.624274 2.00000000 :BAN00028: 28 0.572320 0.625242 2.00000000 :BAN00029: 29 0.600580 0.683083 2.00000000 :BAN00030: 30 0.613607 0.684089 2.00000000 :BAN00031: 31 0.617402 0.688797 2.00000000 :BAN00032: 32 0.653518 0.721138 2.00000000 :BAN00033: 33 0.670590 0.721138 2.00000000 :BAN00034: 34 0.671161 0.730047 2.00000000 :BAN00035: 35 0.692156 0.737075 2.00000000 :BAN00036: 36 0.692532 0.739800 2.00000000 :BAN00037: 37 0.747139 0.786279 0.00000000 :BAN00038: 38 0.752252 0.787723 0.00000000 :BAN00039: 39 0.776729 0.883006 0.00000000 :BAN00040: 40 0.777278 0.973635 0.00000000 :BAN00041: 41 0.898843 1.152157 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73980 :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 = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991501 :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 1.4238 2.5926 2.1558 0.0000 0.0000 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 -3.1478 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1721 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.690332 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840678 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1488 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 0.5672 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.232942 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361782995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.381 0.000 0.000 -104.381 :1S 001: 1S -513.046980568 Ry :2S 001: 2S -58.979513028 Ry :2PP001: 2P* -50.681040787 Ry :2P 001: 2P -49.763673001 Ry :3S 001: 3S -5.640648100 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.121 0.000 0.000 178.121 :1S 002: 1S -130.049866187 Ry :2S 002: 2S -9.057620618 Ry :2PP002: 2P* -5.858681096 Ry :2P 002: 2P -5.811191420 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249943 0.000000 14883.083940 14889.333883 :RTO002: 2 7.324808 0.000000 1886.295277 1893.620084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002186 for atom 1 spin 1) 0.0001639 :BIG check (qbig,qrms,qtot) 0.729D-04 0.122D-03 0.164D-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 6.63581 DISTAN 0.0000507 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000313 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.7204 Expected 0.4761 Next 0.4156 All 0.7151 :INFO : Bounds 0.515D-01 0.200D+00 0.241D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.418 RED 0.720 PRED 0.476 NEXT 0.416 :INFO : DMIXM and Projections 0.515D-01 0.416D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.390D-04 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.660D-03 |PRATT|= 0.137D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.518 0.000 0.000 11.518 partial forces :FOR002: 2.ATOM 8.114 0.000 0.000 -8.114 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.650 6.650 6.650 partial forces :FCA002: 2.ATOM -4.685 -4.685 -4.685 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.649920046 6.649920046 6.649920046 partial forces :FGL002: 2.ATOM -4.684619834 -4.684619834 -4.684619834 partial forces ------- FeSi.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64200E+00 :EFG001: EFG = 2.83882 *10**21 V / m**2 V20 TOT/SRF= 2.45849 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 -1.41941 0.00000 0.00000 -1.41941 0.00000 0.00000 0.00000 -1.41941 0.00000 0.00000 -1.41941 0.00000 0.00000 0.00000 2.83882 0.00000 0.00000 2.83882 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 = 0.38491E+00 :EFG002: EFG = -3.07170 *10**21 V / m**2 V20 TOT/SRF= -2.66017 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 1.53585 0.00000 0.00000 1.53585 0.00000 0.00000 0.00000 1.53585 0.00000 0.00000 1.53585 0.00000 0.00000 0.00000 -3.07170 0.00000 0.00000 -3.07170 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 115.943 0.000 0.000 115.943 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.230 0.000 0.000 -186.230 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610496E-03 :DEN : DENSITY INTEGRALS = -5375.593968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82483 v5,v5c,v5x 0.14057 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597190 -3.1597190 -3.1597190 -3.1557311 -3.1450384 :EIG00006: -3.1450384 -3.1450384 -3.1413622 -3.1413622 -3.1400096 :EIG00011: -3.1400096 -3.1400096 -0.1815507 0.2045857 0.2045857 :EIG00016: 0.2045857 0.4031344 0.4031344 0.4031344 0.5096959 :EIG00021: 0.5096959 0.5096959 0.5372198 0.5570093 0.5570093 :EIG00026: 0.5735511 0.5735511 0.5735511 0.6174073 0.6174073 :EIG00031: 0.6174073 0.7211435 0.7211435 0.7211435 0.7314949 :EIG00036: 0.7314949 0.7855340 0.7855340 0.7855340 0.9736325 :EIG00041: 0.9736325 0.9736325 1.0151569 1.0151569 1.0599066 :EIG00046: 1.0599066 1.0599066 1.1730112 1.2531109 1.2531109 :EIG00051: 1.2531109 1.3936949 1.3936949 1.3936949 1.4904644 :EIG00056: 1.5382056 1.5426471 1.5426471 1.5426471 1.8747322 :EIG00061: 1.8747322 2.0495277 2.0495277 2.0495277 2.1078064 :EIG00066: 2.1495528 2.1495528 2.2018836 2.2018836 2.2018836 :EIG00071: 2.3174242 2.3174242 2.3174242 2.4748074 2.4748074 :EIG00076: 2.4748074 2.5106764 2.5106764 2.5434616 2.5434616 :EIG00081: 2.5434616 2.7227902 2.7227902 2.7227902 2.7764175 :EIG00086: 2.8885813 2.8885813 2.8885813 2.9033371 2.9310319 :EIG00091: 2.9310320 2.9310320 ******************************************************** :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 0.568828 0.599329 2.00000000 :BAN00027: 27 0.571441 0.624279 2.00000000 :BAN00028: 28 0.572325 0.625247 2.00000000 :BAN00029: 29 0.600585 0.683091 2.00000000 :BAN00030: 30 0.613610 0.684098 2.00000000 :BAN00031: 31 0.617407 0.688804 2.00000000 :BAN00032: 32 0.653524 0.721144 2.00000000 :BAN00033: 33 0.670595 0.721144 2.00000000 :BAN00034: 34 0.671167 0.730057 2.00000000 :BAN00035: 35 0.692161 0.737083 2.00000000 :BAN00036: 36 0.692538 0.739806 2.00000000 :BAN00037: 37 0.747146 0.786283 0.00000000 :BAN00038: 38 0.752258 0.787727 0.00000000 :BAN00039: 39 0.776736 0.883009 0.00000000 :BAN00040: 40 0.777285 0.973633 0.00000000 :BAN00041: 41 0.898847 1.152152 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73981 :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 = 0.81542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991443 :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 1.4238 2.5926 2.1558 0.0000 0.0000 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 -3.1477 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1721 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.689034 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840711 :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 -3.1514 0.0005 -3.1505 0.0004 -3.1495 0.0002 -3.1488 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 0.4308 0.1573 0.5672 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.232863 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361462086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.412 0.000 0.000 -104.412 :1S 001: 1S -513.046996974 Ry :2S 001: 2S -58.979518357 Ry :2PP001: 2P* -50.681047671 Ry :2P 001: 2P -49.763679745 Ry :3S 001: 3S -5.640640087 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.105 0.000 0.000 178.105 :1S 002: 1S -130.049889221 Ry :2S 002: 2S -9.057637855 Ry :2PP002: 2P* -5.858698729 Ry :2P 002: 2P -5.811209032 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249915 0.000000 14883.084300 14889.334215 :RTO002: 2 7.324910 0.000000 1886.295322 1893.620232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0001495 for atom 1 spin 1) 0.0001077 :BIG check (qbig,qrms,qtot) 0.498D-04 0.817D-04 0.108D-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 6.63563 DISTAN 0.0000360 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000210 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.6912 Expected 0.4156 Next 0.3363 All 0.6760 :INFO : Bounds 0.762D-01 0.200D+00 0.297D+00 0.762D-01 :DIRM : MEMORY 8/8 RESCALE 3.406 RED 0.691 PRED 0.416 NEXT 0.336 :INFO : DMIXM and Projections 0.762D-01 0.336D+00 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.408D-04 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.794D-03 |PRATT|= 0.137D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722674 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 8.125 0.000 0.000 -8.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.657 6.657 6.657 partial forces :FCA002: 2.ATOM -4.691 -4.691 -4.691 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 -4.690970687 -4.690970687 -4.690970687 partial forces ------- FeSi.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64201E+00 :EFG001: EFG = 2.83803 *10**21 V / m**2 V20 TOT/SRF= 2.45781 0.10901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41902 0.00000 0.00000 -1.41902 0.00000 0.00000 0.00000 -1.41902 0.00000 0.00000 -1.41902 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 = 0.38490E+00 :EFG002: EFG = -3.07144 *10**21 V / m**2 V20 TOT/SRF= -2.65995 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 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 -3.07144 0.00000 0.00000 -3.07144 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 115.870 0.000 0.000 115.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.340 0.000 0.000 -186.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610935E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610935E-03 :DEN : DENSITY INTEGRALS = -5375.593409 (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 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597162 -3.1597162 -3.1597162 -3.1557284 -3.1450275 :EIG00006: -3.1450275 -3.1450275 -3.1413513 -3.1413513 -3.1399988 :EIG00011: -3.1399988 -3.1399988 -0.1815550 0.2045811 0.2045811 :EIG00016: 0.2045811 0.4031352 0.4031352 0.4031352 0.5096944 :EIG00021: 0.5096944 0.5096944 0.5372228 0.5570118 0.5570118 :EIG00026: 0.5735596 0.5735596 0.5735596 0.6174129 0.6174129 :EIG00031: 0.6174129 0.7211500 0.7211500 0.7211500 0.7315054 :EIG00036: 0.7315054 0.7855380 0.7855380 0.7855380 0.9736290 :EIG00041: 0.9736290 0.9736290 1.0151571 1.0151571 1.0599089 :EIG00046: 1.0599089 1.0599089 1.1730110 1.2531137 1.2531137 :EIG00051: 1.2531137 1.3936912 1.3936912 1.3936912 1.4904594 :EIG00056: 1.5382052 1.5426436 1.5426436 1.5426436 1.8747295 :EIG00061: 1.8747295 2.0495222 2.0495222 2.0495222 2.1078022 :EIG00066: 2.1495479 2.1495479 2.2018768 2.2018768 2.2018768 :EIG00071: 2.3174225 2.3174225 2.3174225 2.4748065 2.4748065 :EIG00076: 2.4748065 2.5106712 2.5106712 2.5434614 2.5434614 :EIG00081: 2.5434614 2.7227896 2.7227896 2.7227896 2.7764168 :EIG00086: 2.8885813 2.8885813 2.8885813 2.9033334 2.9310278 :EIG00091: 2.9310278 2.9310278 ******************************************************** :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 0.568834 0.599335 2.00000000 :BAN00027: 27 0.571446 0.624284 2.00000000 :BAN00028: 28 0.572331 0.625253 2.00000000 :BAN00029: 29 0.600590 0.683101 2.00000000 :BAN00030: 30 0.613613 0.684108 2.00000000 :BAN00031: 31 0.617413 0.688812 2.00000000 :BAN00032: 32 0.653529 0.721150 2.00000000 :BAN00033: 33 0.670601 0.721150 2.00000000 :BAN00034: 34 0.671173 0.730067 2.00000000 :BAN00035: 35 0.692166 0.737090 2.00000000 :BAN00036: 36 0.692544 0.739812 2.00000000 :BAN00037: 37 0.747152 0.786287 0.00000000 :BAN00038: 38 0.752264 0.787732 0.00000000 :BAN00039: 39 0.776743 0.883010 0.00000000 :BAN00040: 40 0.777292 0.973629 0.00000000 :BAN00041: 41 0.898851 1.152146 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.)= 0.73981 :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 = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991382 :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 1.4238 2.5925 2.1558 0.0000 0.0000 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 -3.1477 0.0001 -3.1458 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 0.2240 0.4663 0.3721 6.1720 0.6274 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.687778 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840745 :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 -3.1514 0.0005 -3.1505 0.0004 -3.1495 0.0002 -3.1488 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 0.4308 0.1573 0.5672 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.232759 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361129595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.235336083 = 26.2858354572 sum_i Sigma_oo(i)*n(i)/2= 81.7038570377 *n/2= 81.8190484652 :EORB -1.05359209973 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.368 0.000 0.000 -104.368 :1S 001: 1S -513.047016896 Ry :2S 001: 2S -58.979525680 Ry :2PP001: 2P* -50.681056765 Ry :2P 001: 2P -49.763688679 Ry :3S 001: 3S -5.640631947 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.191 0.000 0.000 178.191 :1S 002: 1S -130.049900631 Ry :2S 002: 2S -9.057650803 Ry :2PP002: 2P* -5.858711542 Ry :2P 002: 2P -5.811221847 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249884 0.000000 14883.084673 14889.334557 :RTO002: 2 7.325015 0.000000 1886.295310 1893.620325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0000788 for atom 1 spin 1) 0.0000509 :BIG check (qbig,qrms,qtot) 0.263D-04 0.410D-04 0.509D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63542 DISTAN 0.0000233 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000113 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.5942 Expected 0.3363 Next 0.3712 All 0.5469 :INFO : Bounds 0.139D+00 0.200D+00 0.269D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.356 RED 0.594 PRED 0.336 NEXT 0.371 :INFO : DMIXM and Projections 0.139D+00 0.371D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.475D-04 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.137D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.502 0.000 0.000 11.502 partial forces :FOR002: 2.ATOM 8.149 0.000 0.000 -8.149 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.641 6.641 6.641 partial forces :FCA002: 2.ATOM -4.705 -4.705 -4.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640682442 6.640682442 6.640682442 partial forces :FGL002: 2.ATOM -4.704827093 -4.704827093 -4.704827093 partial forces